Skip to content

Instantly share code, notes, and snippets.

@kain88-de

kain88-de/big system

Created April 10, 2018 07:47
Show Gist options
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save kain88-de/cffc67ae551ec23be633670a6323d54e to your computer and use it in GitHub Desktop.
Save kain88-de/cffc67ae551ec23be633670a6323d54e to your computer and use it in GitHub Desktop.
Download ZIP
Raw
big system
Log file opened on Sat Feb 3 17:40:04 2018
Host: phys055 pid: 17695 rank ID: 0 number of ranks: 240
:-) GROMACS - mdrun_mpi, 2018 (-:
GROMACS is written by:
Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar
Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof
Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis
Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson
Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff
Erik Marklund Teemu Murtola Szilard Pall Sander Pronk
Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers
Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf
and the project leaders:
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2017, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.
GROMACS: mdrun_mpi, version 2018
Executable: /afs/rzg/common/soft/gromacs/amd64_sles11/2018/gcc-5.4_cuda-8.0/impi-5.1/HSW/bin/mdrun_mpi
Data prefix: /afs/rzg/common/soft/gromacs/amd64_sles11/2018/gcc-5.4_cuda-8.0/impi-5.1/HSW
Working dir: /phys/ptmp/malinke/malinke/gromacs/benchmarks-gromacs/atomistic/1UBQ_solution/phys_gromacs/2018/10
Command line:
mdrun_mpi -v -maxh 0.25 -deffnm md
GROMACS version: 2018
Precision: single
Memory model: 64 bit
MPI library: MPI
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: CUDA
SIMD instructions: AVX2_256
FFT library: fftw-3.3.6-pl2-fma-sse2-avx-avx2-avx2_128
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
Built on: 2018-01-30 10:57:15
Built by: mjr@phys01 [CMAKE]
Build OS/arch: Linux 3.0.101-107-default x86_64
Build CPU vendor: Intel
Build CPU brand:
Build CPU family:
Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
C compiler: /afs/@cell/common/soft/intel/ics2016.3/impi/5.1.3/bin64/mpigcc GNU 5.4.0
C compiler flags: -march=core-avx2 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast
C++ compiler: /afs/@cell/common/soft/intel/ics2016.3/impi/5.1.3/bin64/mpigxx GNU 5.4.0
C++ compiler flags: -march=core-avx2 -std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast
CUDA compiler: /afs/ipp/.cs/cuda/8.0/amd64_sles11/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2016 NVIDIA Corporation;Built on Sun_Sep__4_22:14:01_CDT_2016;Cuda compilation tools, release 8.0, V8.0.44
CUDA compiler flags:-gencode;arch=compute_20,code=sm_20;-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-use_fast_math;-Wno-deprecated-gpu-targets;;; ;-march=core-avx2;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;
CUDA driver: 8.0
CUDA runtime: 11.37
NOTE: GPUs cannot be detected:
unknown error
Can not use GPU acceleration, will fall back to CPU kernels.
Running on 10 nodes with total cores, logical cores, 0 compatible GPUs
Cores per node:
Logical cores per node:
Compatible GPUs per node: 0
Hardware detected on host phys055 (the node of MPI rank 0):
CPU info:
Vendor: Intel
Brand:
Family:
Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
Hardware topology: Basic
Sockets, cores, and logical processors:
Socket 0:
Socket 1:
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------
Input Parameters:
integrator = md
tinit = 0
dt = 0.002
nsteps = 500000000
init-step = 0
simulation-part = 1
comm-mode = Linear
nstcomm = 100
bd-fric = 0
ld-seed = 1197105090
emtol = 10
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 5000
nstcalcenergy = 100
nstenergy = 5000
nstxout-compressed = 5000
compressed-x-precision = 1000
cutoff-scheme = Verlet
nstlist = 10
ns-type = Grid
pbc = xyz
periodic-molecules = false
verlet-buffer-tolerance = 0.005
rlist = 1.003
coulombtype = PME
coulomb-modifier = Potential-shift
rcoulomb-switch = 0
rcoulomb = 1
epsilon-r = 1
epsilon-rf = inf
vdw-type = Cut-off
vdw-modifier = Potential-shift
rvdw-switch = 0
rvdw = 1
DispCorr = EnerPres
table-extension = 1
fourierspacing = 0.16
fourier-nx = 144
fourier-ny = 144
fourier-nz = 144
pme-order = 4
ewald-rtol = 1e-05
ewald-rtol-lj = 0.001
lj-pme-comb-rule = Geometric
ewald-geometry = 0
epsilon-surface = 0
implicit-solvent = No
gb-algorithm = Still
nstgbradii = 1
rgbradii = 1
gb-epsilon-solvent = 80
gb-saltconc = 0
gb-obc-alpha = 1
gb-obc-beta = 0.8
gb-obc-gamma = 4.85
gb-dielectric-offset = 0.009
sa-algorithm = Ace-approximation
sa-surface-tension = 2.05016
tcoupl = V-rescale
nsttcouple = 10
nh-chain-length = 0
print-nose-hoover-chain-variables = false
pcoupl = Parrinello-Rahman
pcoupltype = Isotropic
nstpcouple = 10
tau-p = 2
compressibility (3x3):
compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00}
compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00}
compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05}
ref-p (3x3):
ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00}
ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00}
refcoord-scaling = No
posres-com (3):
posres-com[0]= 0.00000e+00
posres-com[1]= 0.00000e+00
posres-com[2]= 0.00000e+00
posres-comB (3):
posres-comB[0]= 0.00000e+00
posres-comB[1]= 0.00000e+00
posres-comB[2]= 0.00000e+00
QMMM = false
QMconstraints = 0
QMMMscheme = 0
MMChargeScaleFactor = 1
qm-opts:
ngQM = 0
constraint-algorithm = Lincs
continuation = true
Shake-SOR = false
shake-tol = 0.0001
lincs-order = 4
lincs-iter = 1
lincs-warnangle = 30
nwall = 0
wall-type = 9-3
wall-r-linpot = -1
wall-atomtype[0] = -1
wall-atomtype[1] = -1
wall-density[0] = 0
wall-density[1] = 0
wall-ewald-zfac = 3
pull = false
awh = false
rotation = false
interactiveMD = false
disre = No
disre-weighting = Conservative
disre-mixed = false
dr-fc = 1000
dr-tau = 0
nstdisreout = 100
orire-fc = 0
orire-tau = 0
nstorireout = 100
free-energy = no
cos-acceleration = 0
deform (3x3):
deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
simulated-tempering = false
swapcoords = no
userint1 = 0
userint2 = 0
userint3 = 0
userint4 = 0
userreal1 = 0
userreal2 = 0
userreal3 = 0
userreal4 = 0
applied-forces:
electric-field:
grpopts:
nrdf: 19648 2.0681e+06
ref-t: 300 300
tau-t: 0.1 0.1
annealing: No No
annealing-npoints: 0 0
acc: 0 0 0
nfreeze: N N N
energygrp-flags[ 0]: 0
Changing nstlist from 10 to 40, rlist from 1.003 to 1.106
Initializing Domain Decomposition on 240 ranks
Dynamic load balancing: locked
Initial maximum inter charge-group distances:
two-body bonded interactions: 0.429 nm, LJ-14, atoms 2469 2476
multi-body bonded interactions: 0.429 nm, Proper Dih., atoms 2469 2476
Minimum cell size due to bonded interactions: 0.472 nm
Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.819 nm
Estimated maximum distance required for P-LINCS: 0.819 nm
This distance will limit the DD cell size, you can override this with -rcon
Guess for relative PME load: 0.14
Will use 200 particle-particle and 40 PME only ranks
This is a guess, check the performance at the end of the log file
Using 40 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 200 cells with a minimum initial size of 1.024 nm
The maximum allowed number of cells is: X 21 Y 21 Z 21
Domain decomposition grid 8 x 5 x 5, separate PME ranks 40
PME domain decomposition: 8 x 5 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0
The initial number of communication pulses is: X 1 Y 1 Z 1
The initial domain decomposition cell size is: X 2.73 nm Y 4.37 nm Z 4.37 nm
The maximum allowed distance for charge groups involved in interactions is:
non-bonded interactions 1.106 nm
(the following are initial values, they could change due to box deformation)
two-body bonded interactions (-rdd) 1.106 nm
multi-body bonded interactions (-rdd) 1.106 nm
virtual site constructions (-rcon) 2.733 nm
atoms separated by up to 5 constraints (-rcon) 2.733 nm
When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 1 Y 1 Z 1
The minimum size for domain decomposition cells is 1.106 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.40 Y 0.25 Z 0.25
The maximum allowed distance for charge groups involved in interactions is:
non-bonded interactions 1.106 nm
two-body bonded interactions (-rdd) 1.106 nm
multi-body bonded interactions (-rdd) 1.106 nm
virtual site constructions (-rcon) 1.106 nm
atoms separated by up to 5 constraints (-rcon) 1.106 nm
Using two step summing over 10 groups of on average 20.0 ranks
Using 240 MPI processes
Using 2 OpenMP threads per MPI process
Non-default thread affinity set probably by the OpenMP library,
disabling internal thread affinity
System total charge: -0.000
Will do PME sum in reciprocal space for electrostatic interactions.
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------
Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073
Long Range LJ corr.: <C6> 1.9566e-04
Generated table with 1053 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1053 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1053 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1053 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1053 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1053 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Using SIMD 4x8 nonbonded short-range kernels
Using a dual 4x8 pair-list setup updated with dynamic pruning:
outer list: updated every 40 steps, buffer 0.106 nm, rlist 1.106 nm
inner list: updated every 10 steps, buffer 0.003 nm, rlist 1.003 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
outer list: updated every 40 steps, buffer 0.219 nm, rlist 1.219 nm
inner list: updated every 10 steps, buffer 0.040 nm, rlist 1.040 nm
Using Lorentz-Berthelot Lennard-Jones combination rule
Initializing Parallel LINear Constraint Solver
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess
P-LINCS: A Parallel Linear Constraint Solver for molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 116-122
-------- -------- --- Thank You --- -------- --------
The number of constraints is 9896
There are inter charge-group constraints,
will communicate selected coordinates each lincs iteration
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------
Linking all bonded interactions to atoms
There are 344621 inter charge-group virtual sites,
will an extra communication step for selected coordinates and forces
Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
0: rest
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------
There are: 1043837 Atoms
There are: 344621 VSites
Atom distribution over 200 domains: av 6942 stddev 81 min 6744 max 7113
Started mdrun on rank 0 Sat Feb 3 17:40:07 2018
Step Time
0 0.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
1.97235e+04 2.57652e+04 1.43241e+03 1.05239e+04 1.03050e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.96911e+06 -1.51091e+05 -1.96359e+07 8.46147e+04 -1.65727e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.59936e+06 -1.39734e+07 -1.39728e+07 2.99491e+02 -2.40349e+02
Pressure (bar) Constr. rmsd
-3.13372e+01 2.51652e-05
DD step 39 load imb.: force 29.6% pme mesh/force 1.416
step 160: timed with pme grid 144 144 144, coulomb cutoff 1.000: 1098.5 M-cycles
step 240: timed with pme grid 120 120 120, coulomb cutoff 1.139: 1055.4 M-cycles
step 320: timed with pme grid 108 108 108, coulomb cutoff 1.265: 1323.8 M-cycles
step 400: timed with pme grid 112 112 112, coulomb cutoff 1.220: 1209.7 M-cycles
step 480: timed with pme grid 120 120 120, coulomb cutoff 1.139: 1078.1 M-cycles
step 560: timed with pme grid 128 128 128, coulomb cutoff 1.067: 952.7 M-cycles
optimal pme grid 128 128 128, coulomb cutoff 1.067
DD step 4999 load imb.: force 12.7% pme mesh/force 1.003
Step Time
5000 10.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.01108e+04 2.58538e+04 1.45949e+03 1.05955e+04 1.03117e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97868e+06 -1.51355e+05 -1.96354e+07 6.72142e+04 -1.65797e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60300e+06 -1.39767e+07 -1.39700e+07 2.99911e+02 -2.41187e+02
Pressure (bar) Constr. rmsd
3.49436e+01 2.55822e-05
DD step 9999 load imb.: force 11.0% pme mesh/force 1.047
Step Time
10000 20.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.04373e+04 2.59226e+04 1.42279e+03 1.04191e+04 1.03040e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97544e+06 -1.51451e+05 -1.96354e+07 6.76202e+04 -1.65825e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60556e+06 -1.39770e+07 -1.39681e+07 3.00206e+02 -2.41493e+02
Pressure (bar) Constr. rmsd
1.30581e+01 2.65557e-05
step 12000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 7.4 %.
step 13600 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 200 domains: av 6942 stddev 81 min 6764 max 7087
DD step 14999 load imb.: force 12.6% pme mesh/force 1.034
Step Time
15000 30.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.01507e+04 2.60278e+04 1.54241e+03 1.05455e+04 1.02982e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97713e+06 -1.51337e+05 -1.96355e+07 6.70483e+04 -1.65814e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.59958e+06 -1.39818e+07 -1.39662e+07 2.99516e+02 -2.41131e+02
Pressure (bar) Constr. rmsd
1.51441e+01 2.62533e-05
DD step 19999 load imb.: force 12.1% pme mesh/force 1.105
Step Time
20000 40.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
1.99055e+04 2.57970e+04 1.43708e+03 1.05640e+04 1.03089e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97504e+06 -1.51390e+05 -1.96335e+07 6.72784e+04 -1.65818e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60331e+06 -1.39785e+07 -1.39643e+07 2.99947e+02 -2.41300e+02
Pressure (bar) Constr. rmsd
1.20038e+01 2.62514e-05
DD step 24999 load imb.: force 12.3% pme mesh/force 1.030
Step Time
25000 50.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
1.99065e+04 2.57520e+04 1.48398e+03 1.04998e+04 1.03426e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97410e+06 -1.51316e+05 -1.96354e+07 6.72222e+04 -1.65844e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60678e+06 -1.39776e+07 -1.39623e+07 3.00346e+02 -2.41063e+02
Pressure (bar) Constr. rmsd
-1.33817e+01 2.74682e-05
DD step 29999 load imb.: force 10.2% pme mesh/force 1.047
Step Time
30000 60.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
1.99347e+04 2.56743e+04 1.42474e+03 1.05512e+04 1.03101e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97352e+06 -1.51393e+05 -1.96309e+07 6.65789e+04 -1.65815e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60353e+06 -1.39780e+07 -1.39604e+07 2.99972e+02 -2.41309e+02
Pressure (bar) Constr. rmsd
2.22908e+00 2.55121e-05
DD step 34999 load imb.: force 11.3% pme mesh/force 0.982
Step Time
35000 70.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
1.99107e+04 2.57512e+04 1.43612e+03 1.05794e+04 1.03144e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97852e+06 -1.51401e+05 -1.96392e+07 6.71784e+04 -1.65841e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.59901e+06 -1.39851e+07 -1.39584e+07 2.99451e+02 -2.41335e+02
Pressure (bar) Constr. rmsd
2.34206e+01 2.59182e-05
DD step 39999 load imb.: force 11.1% pme mesh/force 1.082
Step Time
40000 80.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.03031e+04 2.56193e+04 1.44637e+03 1.04277e+04 1.03082e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.98345e+06 -1.51274e+05 -1.96483e+07 6.72027e+04 -1.65881e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60084e+06 -1.39873e+07 -1.39565e+07 2.99661e+02 -2.40930e+02
Pressure (bar) Constr. rmsd
1.25363e+01 2.71577e-05
DD step 44999 load imb.: force 9.7% pme mesh/force 1.041
Step Time
45000 90.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.00938e+04 2.57629e+04 1.40076e+03 1.04457e+04 1.03115e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.98005e+06 -1.51314e+05 -1.96381e+07 6.72887e+04 -1.65812e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60507e+06 -1.39762e+07 -1.39547e+07 3.00150e+02 -2.41058e+02
Pressure (bar) Constr. rmsd
2.45895e+01 2.65468e-05
DD step 49999 load imb.: force 11.8% pme mesh/force 0.997
Step Time
50000 100.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.04830e+04 2.55357e+04 1.39413e+03 1.04414e+04 1.03388e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97391e+06 -1.51368e+05 -1.96293e+07 6.69677e+04 -1.65785e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60083e+06 -1.39777e+07 -1.39527e+07 2.99661e+02 -2.41231e+02
Pressure (bar) Constr. rmsd
-8.18723e+00 2.64370e-05
DD step 54999 load imb.: force 10.6% pme mesh/force 1.027
Step Time
55000 110.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.01031e+04 2.57275e+04 1.36942e+03 1.06549e+04 1.03684e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97553e+06 -1.51337e+05 -1.96306e+07 6.72163e+04 -1.65777e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60416e+06 -1.39735e+07 -1.39508e+07 3.00044e+02 -2.41131e+02
Pressure (bar) Constr. rmsd
2.16457e+01 2.58422e-05
step 56000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 7.6 %.
step 56800 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 200 domains: av 6942 stddev 80 min 6812 max 7074
DD step 59999 load imb.: force 12.4% pme mesh/force 1.025
Step Time
60000 120.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.00684e+04 2.55612e+04 1.40058e+03 1.05877e+04 1.03481e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97479e+06 -1.51339e+05 -1.96281e+07 6.71927e+04 -1.65763e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60346e+06 -1.39729e+07 -1.39488e+07 2.99964e+02 -2.41137e+02
Pressure (bar) Constr. rmsd
1.31566e+01 2.55364e-05
DD step 64999 load imb.: force 11.4% pme mesh/force 1.057
Step Time
65000 130.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
1.95697e+04 2.58612e+04 1.44148e+03 1.06083e+04 1.03802e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97893e+06 -1.51468e+05 -1.96416e+07 6.67863e+04 -1.65861e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60248e+06 -1.39836e+07 -1.39469e+07 2.99851e+02 -2.41549e+02
Pressure (bar) Constr. rmsd
3.84840e+01 2.44171e-05
DD step 69999 load imb.: force 11.0% pme mesh/force 1.037
Step Time
70000 140.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
1.98308e+04 2.57557e+04 1.48542e+03 1.05655e+04 1.03526e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97439e+06 -1.51288e+05 -1.96358e+07 6.73315e+04 -1.65842e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60105e+06 -1.39832e+07 -1.39450e+07 2.99686e+02 -2.40976e+02
Pressure (bar) Constr. rmsd
-6.09769e+00 2.55718e-05
step 72000 Will no longer try dynamic load balancing, as it degraded performance.
DD step 74999 load imb.: force 11.6% pme mesh/force 1.016
Step Time
75000 150.00000
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.01009e+04 2.56823e+04 1.49284e+03 1.05613e+04 1.03192e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.98164e+06 -1.51409e+05 -1.96445e+07 6.68781e+04 -1.65864e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60414e+06 -1.39822e+07 -1.39431e+07 3.00042e+02 -2.41360e+02
Pressure (bar) Constr. rmsd
3.83666e+01 2.63859e-05
Step 75280: Run time exceeded 0.247 hours, will terminate the run
Step Time
75320 150.64000
Writing checkpoint, step 75320 at Sat Feb 3 17:54:58 2018
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
1.99421e+04 2.58034e+04 1.45221e+03 1.04133e+04 1.03086e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97484e+06 -1.51441e+05 -1.96405e+07 6.70642e+04 -1.65894e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60298e+06 -1.39864e+07 -1.39429e+07 2.99908e+02 -2.41462e+02
Pressure (bar) Constr. rmsd
2.52905e+00 0.00000e+00
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Statistics over 75321 steps using 754 frames
Energies (kJ/mol)
Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14
2.01232e+04 2.58042e+04 1.44081e+03 1.05194e+04 1.03238e+05
LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential
2.97449e+06 -1.51351e+05 -1.96325e+07 6.71368e+04 -1.65811e+07
Kinetic En. Total Energy Conserved En. Temperature Pres. DC (bar)
2.60373e+06 -1.39773e+07 -1.39575e+07 2.99995e+02 -2.41176e+02
Pressure (bar) Constr. rmsd
2.24591e+00 0.00000e+00
Box-X Box-Y Box-Z
2.18489e+01 2.18489e+01 2.18489e+01
Total Virial (kJ/mol)
8.67074e+05 3.16726e+02 5.49404e+02
3.22248e+02 8.67149e+05 3.08189e+02
5.34439e+02 2.97074e+02 8.67398e+05
Pressure (bar)
2.47209e+00 -1.06167e+00 -1.79227e+00
-1.07923e+00 2.30915e+00 -9.86530e-01
-1.74458e+00 -9.51132e-01 1.95648e+00
T-Protein T-non-Protein
2.99942e+02 2.99996e+02
P P - P M E L O A D B A L A N C I N G
PP/PME load balancing changed the cut-off and PME settings:
particle-particle PME
rcoulomb rlist grid spacing 1/beta
initial 1.000 nm 1.003 nm 144 144 144 0.152 nm 0.320 nm
final 1.067 nm 1.070 nm 128 128 128 0.171 nm 0.342 nm
cost-ratio 1.22 0.70
(note that these numbers concern only part of the total PP and PME load)
M E G A - F L O P S A C C O U N T I N G
NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels
RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table
W3=SPC/TIP3p W4=TIP4p (single or pairs)
V&F=Potential and force V=Potential only F=Force only
Computing: M-Number M-Flops % Flops
-----------------------------------------------------------------------------
Pair Search distance check 1392471.847626 12532246.629 0.2
NxN Ewald Elec. + LJ [F] 43286591.052384 2856915009.457 50.2
NxN Ewald Elec. + LJ [V&F] 438181.133776 46885381.314 0.8
NxN LJ [F] 203533.216736 6716596.152 0.1
NxN LJ [V&F] 2058.024352 88495.047 0.0
NxN Ewald Elec. [F] 42624378.680608 2600087099.517 45.7
NxN Ewald Elec. [V&F] 431478.283536 36244175.817 0.6
1,4 nonbonded interactions 1966.781952 177010.376 0.0
Calc Weights 313740.135054 11294644.862 0.2
Spread Q Bspline 6693122.881152 13386245.762 0.2
Gather F Bspline 6693122.881152 40158737.287 0.7
3D-FFT 6632709.398940 53061675.192 0.9
Solve PME 6168.766720 394801.070 0.0
Reset In Box 2611.689498 7835.068 0.0
CG-CoM 2615.854872 7847.565 0.0
Angles 1359.995976 228479.324 0.0
Propers 2124.052200 486407.954 0.0
Impropers 170.526744 35469.563 0.0
Virial 10527.051114 189486.920 0.0
Stop-CM 1046.897332 10468.973 0.0
Calc-Ekin 20918.508228 564799.722 0.0
Lincs 1070.701075 64242.064 0.0
Lincs-Mat 23263.467600 93053.870 0.0
Constraint-V 85481.822801 683854.582 0.0
Constraint-Vir 8442.120610 202610.895 0.0
Settle 27780.140217 8972985.290 0.2
Virtual Site 3 28553.228334 1056469.448 0.0
-----------------------------------------------------------------------------
Total 5690546129.722 100.0
-----------------------------------------------------------------------------
D O M A I N D E C O M P O S I T I O N S T A T I S T I C S
av. #atoms communicated per step for force: 2 x 1697869.2
av. #atoms communicated per step for vsites: 3 x 26966.1
av. #atoms communicated per step for LINCS: 2 x 77879.2
Dynamic load balancing report:
DLB got disabled because it was unsuitable to use.
Average load imbalance: 11.2%.
The balanceable part of the MD step is 68%, load imbalance is computed from this.
Part of the total run time spent waiting due to load imbalance: 7.6%.
Average PME mesh/force load: 1.040
Part of the total run time spent waiting due to PP/PME imbalance: 2.7 %
NOTE: 7.6 % of the available CPU time was lost due to load imbalance
in the domain decomposition.
You might want to use dynamic load balancing (option -dlb.)
R E A L C Y C L E A N D T I M E A C C O U N T I N G
On 200 MPI ranks doing PP, each using 2 OpenMP threads, and
on 40 MPI ranks doing PME, each using 2 OpenMP threads
Computing: Num Num Call Wall time Giga-Cycles
Ranks Threads Count (s) total sum %
-----------------------------------------------------------------------------
Domain decomp. 200 2 1883 16.469 16430.679 1.5
DD comm. load 200 2 425 0.006 5.501 0.0
DD comm. bounds 200 2 60 0.011 11.095 0.0
Vsite constr. 200 2 75321 10.023 9999.915 0.9
Send X to PME 200 2 75321 13.033 13002.691 1.2
Neighbor search 200 2 1884 19.941 19894.413 1.9
Comm. coord. 200 2 73437 35.821 35737.722 3.3
Force 200 2 75321 556.729 555438.664 52.0
Wait + Comm. F 200 2 75321 48.905 48791.136 4.6
PME mesh * 40 2 75321 701.290 139932.839 13.1
PME wait for PP * 188.861 37684.566 3.5
Wait + Recv. PME F 200 2 75321 73.423 73252.339 6.9
NB X/F buffer ops. 200 2 222195 9.071 9050.458 0.8
Vsite spread 200 2 82854 46.418 46310.128 4.3
Write traj. 200 2 17 0.111 110.460 0.0
Update 200 2 75321 5.821 5807.289 0.5
Constraints 200 2 75321 52.636 52514.182 4.9
Comm. energies 200 2 7533 1.653 1648.828 0.2
Rest 1.790 1786.263 0.2
-----------------------------------------------------------------------------
Total 891.860 1067750.118 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
Breakdown of PME mesh computation
-----------------------------------------------------------------------------
PME redist. X/F 40 2 150642 190.335 37978.650 3.6
PME spread 40 2 75321 143.663 28665.926 2.7
PME gather 40 2 75321 103.774 20706.772 1.9
PME 3D-FFT 40 2 150642 43.182 8616.354 0.8
PME 3D-FFT Comm. 40 2 301284 213.575 42615.953 4.0
PME solve Elec 40 2 75321 6.496 1296.237 0.1
-----------------------------------------------------------------------------
Core t (s) Wall t (s) (%)
Time: 428092.613 891.860 48000.0
(ns/day) (hour/ns)
Performance: 14.594 1.645
Finished mdrun on rank 0 Sat Feb 3 17:54:59 2018
Raw
small sytem
Log file opened on Sat Feb 3 16:31:28 2018
Host: phys147 pid: 35572 rank ID: 0 number of ranks: 24
:-) GROMACS - mdrun_mpi, 2018 (-:
GROMACS is written by:
Emile Apol Rossen Apostolov Herman J.C. Berendsen Par Bjelkmar
Aldert van Buuren Rudi van Drunen Anton Feenstra Gerrit Groenhof
Christoph Junghans Anca Hamuraru Vincent Hindriksen Dimitrios Karkoulis
Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson
Justin A. Lemkul Viveca Lindahl Magnus Lundborg Pieter Meulenhoff
Erik Marklund Teemu Murtola Szilard Pall Sander Pronk
Roland Schulz Alexey Shvetsov Michael Shirts Alfons Sijbers
Peter Tieleman Teemu Virolainen Christian Wennberg Maarten Wolf
and the project leaders:
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2017, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.
GROMACS: mdrun_mpi, version 2018
Executable: /afs/rzg/common/soft/gromacs/amd64_sles11/2018/gcc-5.4_cuda-8.0/impi-5.1/HSW/bin/mdrun_mpi
Data prefix: /afs/rzg/common/soft/gromacs/amd64_sles11/2018/gcc-5.4_cuda-8.0/impi-5.1/HSW
Working dir: /phys/ptmp/malinke/malinke/gromacs/benchmarks-gromacs/atomistic/1DUF/phys_gromacs/2018/1
Command line:
mdrun_mpi -v -maxh 0.25 -deffnm 1duf_cub_bsc1_150mM_NaCl_GMX_e-final
GROMACS version: 2018
Precision: single
Memory model: 64 bit
MPI library: MPI
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: CUDA
SIMD instructions: AVX2_256
FFT library: fftw-3.3.6-pl2-fma-sse2-avx-avx2-avx2_128
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
Built on: 2018-01-30 10:57:15
Built by: mjr@phys01 [CMAKE]
Build OS/arch: Linux 3.0.101-107-default x86_64
Build CPU vendor: Intel
Build CPU brand:
Build CPU family:
Build CPU features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
C compiler: /afs/@cell/common/soft/intel/ics2016.3/impi/5.1.3/bin64/mpigcc GNU 5.4.0
C compiler flags: -march=core-avx2 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast
C++ compiler: /afs/@cell/common/soft/intel/ics2016.3/impi/5.1.3/bin64/mpigxx GNU 5.4.0
C++ compiler flags: -march=core-avx2 -std=c++11 -O3 -DNDEBUG -funroll-all-loops -fexcess-precision=fast
CUDA compiler: /afs/ipp/.cs/cuda/8.0/amd64_sles11/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2016 NVIDIA Corporation;Built on Sun_Sep__4_22:14:01_CDT_2016;Cuda compilation tools, release 8.0, V8.0.44
CUDA compiler flags:-gencode;arch=compute_20,code=sm_20;-gencode;arch=compute_30,code=sm_30;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-use_fast_math;-Wno-deprecated-gpu-targets;;; ;-march=core-avx2;-std=c++11;-O3;-DNDEBUG;-funroll-all-loops;-fexcess-precision=fast;
CUDA driver: 8.0
CUDA runtime: 10.43
NOTE: GPUs cannot be detected:
unknown error
Can not use GPU acceleration, will fall back to CPU kernels.
Running on 1 node with total cores, logical cores, 0 compatible GPUs
Hardware detected on host phys147 (the node of MPI rank 0):
CPU info:
Vendor: Intel
Brand:
Family:
Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
Hardware topology: Basic
Sockets, cores, and logical processors:
Socket 0:
Socket 1:
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------
Multiple energy groups is not implemented for GPUs, falling back to the CPU. For better performance, run on the GPU without energy groups and then do gmx mdrun -rerun option on the trajectory with an energy group .tpr file.
Input Parameters:
integrator = md
tinit = 0
dt = 0.002
nsteps = 500000000
init-step = 0
simulation-part = 1
comm-mode = Linear
nstcomm = 1000
bd-fric = 0
ld-seed = 1200598468
emtol = 10
emstep = 0.01
niter = 20
fcstep = 0
nstcgsteep = 1000
nbfgscorr = 10
rtpi = 0.05
nstxout = 50000
nstvout = 50000
nstfout = 0
nstlog = 500
nstcalcenergy = 100
nstenergy = 1000
nstxout-compressed = 500
compressed-x-precision = 1000
cutoff-scheme = Verlet
nstlist = 20
ns-type = Grid
pbc = xyz
periodic-molecules = false
verlet-buffer-tolerance = 0.005
rlist = 1.029
coulombtype = PME
coulomb-modifier = Potential-shift
rcoulomb-switch = 0
rcoulomb = 1
epsilon-r = 1
epsilon-rf = 1
vdw-type = Cut-off
vdw-modifier = Potential-shift
rvdw-switch = 0
rvdw = 1
DispCorr = EnerPres
table-extension = 1
fourierspacing = 0.12
fourier-nx = 72
fourier-ny = 72
fourier-nz = 72
pme-order = 4
ewald-rtol = 1e-05
ewald-rtol-lj = 0.001
lj-pme-comb-rule = Geometric
ewald-geometry = 0
epsilon-surface = 0
implicit-solvent = No
gb-algorithm = Still
nstgbradii = 1
rgbradii = 1
gb-epsilon-solvent = 80
gb-saltconc = 0
gb-obc-alpha = 1
gb-obc-beta = 0.8
gb-obc-gamma = 4.85
gb-dielectric-offset = 0.009
sa-algorithm = Ace-approximation
sa-surface-tension = 2.05016
tcoupl = V-rescale
nsttcouple = 20
nh-chain-length = 0
print-nose-hoover-chain-variables = false
pcoupl = Parrinello-Rahman
pcoupltype = Isotropic
nstpcouple = 20
tau-p = 4
compressibility (3x3):
compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00}
compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00}
compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05}
ref-p (3x3):
ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00}
ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00}
ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00}
refcoord-scaling = No
posres-com (3):
posres-com[0]= 0.00000e+00
posres-com[1]= 0.00000e+00
posres-com[2]= 0.00000e+00
posres-comB (3):
posres-comB[0]= 0.00000e+00
posres-comB[1]= 0.00000e+00
posres-comB[2]= 0.00000e+00
QMMM = false
QMconstraints = 0
QMMMscheme = 0
MMChargeScaleFactor = 1
qm-opts:
ngQM = 0
constraint-algorithm = Lincs
continuation = true
Shake-SOR = false
shake-tol = 0.0001
lincs-order = 4
lincs-iter = 1
lincs-warnangle = 30
nwall = 0
wall-type = 9-3
wall-r-linpot = -1
wall-atomtype[0] = -1
wall-atomtype[1] = -1
wall-density[0] = 0
wall-density[1] = 0
wall-ewald-zfac = 3
pull = false
awh = false
rotation = false
interactiveMD = false
disre = No
disre-weighting = Conservative
disre-mixed = false
dr-fc = 1000
dr-tau = 0
nstdisreout = 100
orire-fc = 0
orire-tau = 0
nstorireout = 100
free-energy = no
cos-acceleration = 0
deform (3x3):
deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00}
simulated-tempering = false
swapcoords = no
userint1 = 0
userint2 = 0
userint3 = 0
userint4 = 0
userreal1 = 0
userreal2 = 0
userreal3 = 0
userreal4 = 0
applied-forces:
electric-field:
grpopts:
nrdf: 2001.95 113925
ref-t: 298.15 298.15
tau-t: 0.1 0.1
annealing: No No
annealing-npoints: 0 0
acc: 0 0 0
nfreeze: N N N
energygrp-flags[ 0]: 0 0
energygrp-flags[ 1]: 0 0
Changing nstlist from 20 to 50, rlist from 1.029 to 1.11
Initializing Domain Decomposition on 24 ranks
Dynamic load balancing: locked
Initial maximum inter charge-group distances:
two-body bonded interactions: 0.409 nm, LJ-14, atoms 568 575
multi-body bonded interactions: 0.409 nm, Ryckaert-Bell., atoms 568 575
Minimum cell size due to bonded interactions: 0.450 nm
Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.218 nm
Estimated maximum distance required for P-LINCS: 0.218 nm
Guess for relative PME load: 0.22
Will use 18 particle-particle and 6 PME only ranks
This is a guess, check the performance at the end of the log file
Using 6 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 18 cells with a minimum initial size of 0.563 nm
The maximum allowed number of cells is: X 14 Y 14 Z 14
Domain decomposition grid 6 x 3 x 1, separate PME ranks 6
PME domain decomposition: 6 x 1 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0
The initial number of communication pulses is: X 1 Y 1
The initial domain decomposition cell size is: X 1.39 nm Y 2.80 nm
The maximum allowed distance for charge groups involved in interactions is:
non-bonded interactions 1.110 nm
(the following are initial values, they could change due to box deformation)
two-body bonded interactions (-rdd) 1.110 nm
multi-body bonded interactions (-rdd) 1.110 nm
atoms separated by up to 5 constraints (-rcon) 1.395 nm
When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 1 Y 1
The minimum size for domain decomposition cells is 1.110 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.80 Y 0.40
The maximum allowed distance for charge groups involved in interactions is:
non-bonded interactions 1.110 nm
two-body bonded interactions (-rdd) 1.110 nm
multi-body bonded interactions (-rdd) 1.110 nm
atoms separated by up to 5 constraints (-rcon) 1.110 nm
Using 24 MPI processes
Using 2 OpenMP threads per MPI process
Non-default thread affinity set probably by the OpenMP library,
disabling internal thread affinity
System total charge: -0.000
Will do PME sum in reciprocal space for electrostatic interactions.
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------
Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073
Long Range LJ corr.: <C6> 2.8718e-04
Generated table with 1055 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1055 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1055 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1055 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1055 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1055 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Using SIMD 4x8 nonbonded short-range kernels
Using a dual 4x8 pair-list setup updated with dynamic pruning:
outer list: updated every 50 steps, buffer 0.110 nm, rlist 1.110 nm
inner list: updated every 12 steps, buffer 0.002 nm, rlist 1.002 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
outer list: updated every 50 steps, buffer 0.235 nm, rlist 1.235 nm
inner list: updated every 12 steps, buffer 0.047 nm, rlist 1.047 nm
Using Lorentz-Berthelot Lennard-Jones combination rule
Initializing Parallel LINear Constraint Solver
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess
P-LINCS: A Parallel Linear Constraint Solver for molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 116-122
-------- -------- --- Thank You --- -------- --------
The number of constraints is 272
There are inter charge-group constraints,
will communicate selected coordinates each lincs iteration
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------
Linking all bonded interactions to atoms
Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
0: System
++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------
There are: 57660 Atoms
Atom distribution over 18 domains: av 3203 stddev 56 min 3123 max 3270
Started mdrun on rank 0 Sat Feb 3 16:31:28 2018
Step Time
0 0.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.29055e+02 1.62342e+03 1.02675e+03 1.36252e+03 8.14270e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33087e+04 1.23285e+05 -6.85082e+03 -9.46310e+05 5.05121e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32477e+05 2.34219e+03 -8.30135e+05 -8.30100e+05 4.85997e+00
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95342e+02 -1.35291e+03 2.38756e-06
DD step 49 load imb.: force 7.9% pme mesh/force 0.846
DD step 499 load imb.: force 4.2% pme mesh/force 0.820
Step Time
500 1.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.96323e+02 1.75273e+03 1.01129e+03 1.30884e+03 8.70867e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33021e+04 1.27363e+05 -7.04198e+03 -9.61871e+05 4.96578e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.44146e+05 1.41446e+05 -7.02700e+05 -8.35461e+05 2.93495e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-2.06382e+02 5.35129e+02 2.71801e-06
DD step 999 load imb.: force 4.7% pme mesh/force 0.860
Step Time
1000 2.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.65204e+02 1.74271e+03 1.02140e+03 1.25909e+03 8.45436e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33044e+04 1.21035e+05 -6.91526e+03 -9.46158e+05 5.10334e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34506e+05 1.42773e+05 -6.91733e+05 -8.35471e+05 2.96249e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.99030e+02 -6.06560e+01 2.90909e-06
DD step 1499 load imb.: force 6.3% pme mesh/force 0.874
Step Time
1500 3.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.51102e+02 1.66377e+03 1.03459e+03 1.33880e+03 8.77886e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32740e+04 1.19122e+05 -6.80890e+03 -9.41662e+05 5.09145e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31766e+05 1.43795e+05 -6.87971e+05 -8.35459e+05 2.98370e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.92962e+02 -3.37395e+02 2.82285e-06
DD step 1999 load imb.: force 6.4% pme mesh/force 0.862
Step Time
2000 4.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.36682e+02 1.70836e+03 1.03274e+03 1.37537e+03 8.30894e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33528e+04 1.22884e+05 -6.85852e+03 -9.46820e+05 5.14949e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33214e+05 1.44041e+05 -6.89172e+05 -8.35464e+05 2.98881e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95781e+02 5.61935e+01 3.43761e-06
DD step 2499 load imb.: force 6.1% pme mesh/force 0.867
Step Time
2500 5.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.44724e+02 1.85620e+03 1.03286e+03 1.36504e+03 8.25440e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32665e+04 1.23636e+05 -6.91869e+03 -9.48013e+05 5.12454e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33613e+05 1.44444e+05 -6.89169e+05 -8.35443e+05 2.99717e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.99227e+02 2.26711e+02 3.81301e-06
DD step 2999 load imb.: force 7.3% pme mesh/force 0.853
Step Time
3000 6.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.71983e+02 1.68774e+03 1.04414e+03 1.31476e+03 8.15141e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32129e+04 1.22610e+05 -6.89685e+03 -9.47738e+05 4.99711e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34508e+05 1.43142e+05 -6.91365e+05 -8.35454e+05 2.97016e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97973e+02 2.88132e+00 2.99393e-06
DD step 3499 load imb.: force 3.9% pme mesh/force 0.859
Step Time
3500 7.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.83907e+02 1.74946e+03 1.02721e+03 1.33848e+03 8.33424e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32719e+04 1.22734e+05 -6.86892e+03 -9.45791e+05 5.12568e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32340e+05 1.43776e+05 -6.88564e+05 -8.35439e+05 2.98331e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96374e+02 7.70355e+01 3.66338e-06
DD step 3999 load imb.: force 6.2% pme mesh/force 0.858
Step Time
4000 8.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.78611e+02 1.76534e+03 1.01658e+03 1.32183e+03 8.26009e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32861e+04 1.20253e+05 -6.84343e+03 -9.43376e+05 5.15039e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32394e+05 1.43405e+05 -6.88989e+05 -8.35431e+05 2.97561e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94921e+02 -1.86743e+02 2.73896e-06
DD step 4499 load imb.: force 6.2% pme mesh/force 0.845
Step Time
4500 9.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.13486e+02 1.73888e+03 1.03029e+03 1.34235e+03 8.55877e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33370e+04 1.22479e+05 -6.86539e+03 -9.46220e+05 5.19251e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32969e+05 1.43085e+05 -6.89884e+05 -8.35438e+05 2.96897e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96173e+02 3.77287e+01 2.81518e-06
DD step 4999 load imb.: force 4.4% pme mesh/force 0.853
step 5000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 4.2 %.
Step Time
5000 10.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.36159e+02 1.66157e+03 1.05518e+03 1.35870e+03 8.34043e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32320e+04 1.22839e+05 -6.88857e+03 -9.45913e+05 5.03475e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32415e+05 1.43436e+05 -6.88979e+05 -8.35434e+05 2.97625e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97498e+02 1.59042e+02 2.69701e-06
DD step 5499 vol min/aver 0.947 load imb.: force 3.2% pme mesh/force 0.869
Step Time
5500 11.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.32537e+02 1.66154e+03 1.05811e+03 1.30380e+03 8.21466e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33275e+04 1.21673e+05 -6.88218e+03 -9.44978e+05 5.22385e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32613e+05 1.42491e+05 -6.90122e+05 -8.35436e+05 2.95664e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97133e+02 -4.46597e+01 3.64228e-06
DD step 5999 vol min/aver 0.936 load imb.: force 1.6% pme mesh/force 0.863
Step Time
6000 12.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.63902e+02 1.74381e+03 1.03937e+03 1.37588e+03 8.41691e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33422e+04 1.21371e+05 -6.86874e+03 -9.45489e+05 5.20200e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33263e+05 1.44279e+05 -6.88984e+05 -8.35446e+05 2.99375e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96364e+02 -8.98985e+01 2.91606e-06
DD step 6499 vol min/aver 0.947 load imb.: force 1.2% pme mesh/force 0.867
Step Time
6500 13.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.82335e+02 1.73994e+03 1.00923e+03 1.28936e+03 8.39862e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33148e+04 1.21183e+05 -6.87376e+03 -9.45842e+05 4.95597e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34231e+05 1.44292e+05 -6.89939e+05 -8.35437e+05 2.99400e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96651e+02 -8.46523e+01 3.03895e-06
DD step 6999 vol min/aver 0.932 load imb.: force 1.7% pme mesh/force 0.865
Step Time
7000 14.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.79795e+02 1.73932e+03 1.02144e+03 1.32261e+03 8.64844e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31676e+04 1.22801e+05 -6.86699e+03 -9.45396e+05 5.09895e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31703e+05 1.42560e+05 -6.89144e+05 -8.35418e+05 2.95806e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96264e+02 6.75664e+01 3.54139e-06
DD step 7499 vol min/aver 0.925 load imb.: force 1.0% pme mesh/force 0.867
Step Time
7500 15.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.52352e+02 1.68447e+03 1.03814e+03 1.40454e+03 8.48297e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33690e+04 1.21887e+05 -6.87197e+03 -9.44830e+05 5.19354e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32163e+05 1.44582e+05 -6.87581e+05 -8.35436e+05 3.00003e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96549e+02 3.84951e+01 3.71913e-06
DD step 7999 vol min/aver 0.914 load imb.: force 3.6% pme mesh/force 0.901
Step Time
8000 16.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.99745e+02 1.65021e+03 1.04550e+03 1.31801e+03 8.25198e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33784e+04 1.19896e+05 -6.87454e+03 -9.43125e+05 5.08062e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32763e+05 1.43107e+05 -6.89656e+05 -8.35440e+05 2.96942e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96696e+02 -1.66750e+02 3.22282e-06
DD step 8499 vol min/aver 0.907 load imb.: force 1.5% pme mesh/force 0.868
Step Time
8500 17.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.37532e+02 1.68817e+03 1.01911e+03 1.30469e+03 8.40167e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32221e+04 1.21107e+05 -6.90182e+03 -9.45122e+05 5.12768e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33421e+05 1.43066e+05 -6.90355e+05 -8.35424e+05 2.96857e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98258e+02 -4.83513e+01 2.71791e-06
DD step 8999 vol min/aver 0.932 load imb.: force 1.1% pme mesh/force 0.866
Step Time
9000 18.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.68660e+02 1.63873e+03 1.03448e+03 1.37454e+03 8.23861e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33861e+04 1.22440e+05 -6.89731e+03 -9.46582e+05 5.07461e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33710e+05 1.43840e+05 -6.89870e+05 -8.35451e+05 2.98464e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97999e+02 9.79698e+01 2.69730e-06
DD step 9499 vol min/aver 0.932 load imb.: force 0.8% pme mesh/force 0.869
Step Time
9500 19.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.25769e+02 1.67025e+03 1.04991e+03 1.35350e+03 8.20231e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32494e+04 1.20080e+05 -6.85493e+03 -9.42124e+05 5.07410e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31354e+05 1.43655e+05 -6.87699e+05 -8.35431e+05 2.98079e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95577e+02 -1.75694e+02 3.12314e-06
DD step 9999 vol min/aver 0.923 load imb.: force 3.2% pme mesh/force 0.871
Step Time
10000 20.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.91676e+02 1.67348e+03 1.04300e+03 1.33270e+03 8.28388e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32754e+04 1.21219e+05 -6.86013e+03 -9.45383e+05 5.09776e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33533e+05 1.43507e+05 -6.90026e+05 -8.35442e+05 2.97772e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95873e+02 -9.13453e+01 3.69854e-06
DD step 10499 vol min/aver 0.926 load imb.: force 1.7% pme mesh/force 0.892
Step Time
10500 21.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.31778e+02 1.73815e+03 1.04068e+03 1.38939e+03 8.57120e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33463e+04 1.22675e+05 -6.88507e+03 -9.47321e+05 5.08627e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33933e+05 1.44842e+05 -6.89091e+05 -8.35431e+05 3.00543e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97298e+02 1.33053e+02 3.08671e-06
DD step 10999 vol min/aver 0.898 load imb.: force 2.0% pme mesh/force 0.863
Step Time
11000 22.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.36036e+02 1.78722e+03 1.04482e+03 1.33804e+03 8.59076e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33536e+04 1.21190e+05 -6.85931e+03 -9.44678e+05 5.05580e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32680e+05 1.44204e+05 -6.88476e+05 -8.35426e+05 2.99218e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95826e+02 -3.35198e+01 2.62596e-06
DD step 11499 vol min/aver 0.910 load imb.: force 0.8% pme mesh/force 0.873
Step Time
11500 23.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.12836e+02 1.57306e+03 1.04017e+03 1.36908e+03 8.12103e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31618e+04 1.21616e+05 -6.85143e+03 -9.44649e+05 5.33841e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32100e+05 1.43410e+05 -6.88690e+05 -8.35436e+05 2.97572e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95377e+02 -9.52128e+01 3.26470e-06
DD step 11999 vol min/aver 0.932 load imb.: force 0.9% pme mesh/force 0.865
Step Time
12000 24.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.20915e+02 1.68540e+03 1.03392e+03 1.35229e+03 8.71024e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34001e+04 1.22131e+05 -6.89037e+03 -9.45697e+05 5.16148e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32832e+05 1.43894e+05 -6.88938e+05 -8.35432e+05 2.98575e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97601e+02 4.14532e+01 2.79999e-06
DD step 12499 vol min/aver 0.922 load imb.: force 1.4% pme mesh/force 0.861
Step Time
12500 25.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.85328e+02 1.67828e+03 1.04571e+03 1.37015e+03 8.39324e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34033e+04 1.23368e+05 -6.89309e+03 -9.48071e+05 5.05813e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34223e+05 1.44112e+05 -6.90110e+05 -8.35430e+05 2.99029e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97757e+02 1.15358e+02 3.24371e-06
DD step 12999 vol min/aver 0.906 load imb.: force 2.3% pme mesh/force 0.891
Step Time
13000 26.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.45583e+02 1.61406e+03 1.03002e+03 1.38494e+03 8.62565e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33212e+04 1.20372e+05 -6.86543e+03 -9.44044e+05 5.04229e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33079e+05 1.43397e+05 -6.89682e+05 -8.35432e+05 2.97544e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96175e+02 -1.59520e+02 2.96410e-06
DD step 13499 vol min/aver 0.933 load imb.: force 1.3% pme mesh/force 0.867
Step Time
13500 27.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.56807e+02 1.71725e+03 1.01902e+03 1.39409e+03 8.59854e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34052e+04 1.22179e+05 -6.87456e+03 -9.45478e+05 5.16648e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32565e+05 1.44310e+05 -6.88255e+05 -8.35426e+05 2.99439e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96697e+02 7.25736e+01 3.61547e-06
DD step 13999 vol min/aver 0.913 load imb.: force 0.6% pme mesh/force 0.866
Step Time
14000 28.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.22421e+02 1.64373e+03 1.03224e+03 1.35128e+03 8.35808e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32658e+04 1.22522e+05 -6.88726e+03 -9.47027e+05 5.16159e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33811e+05 1.43095e+05 -6.90716e+05 -8.35411e+05 2.96917e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97423e+02 3.27499e+01 2.84758e-06
DD step 14499 vol min/aver 0.920 load imb.: force 2.2% pme mesh/force 0.853
Step Time
14500 29.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.34402e+02 1.63828e+03 1.03944e+03 1.33002e+03 8.51649e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33423e+04 1.22017e+05 -6.88470e+03 -9.45505e+05 5.09818e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32923e+05 1.43263e+05 -6.89660e+05 -8.35426e+05 2.97265e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97277e+02 4.17596e+01 2.94476e-06
DD step 14999 vol min/aver 0.925 load imb.: force 0.9% pme mesh/force 0.864
Step Time
15000 30.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.43335e+02 1.70612e+03 1.05972e+03 1.35533e+03 8.59479e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33405e+04 1.22980e+05 -6.87132e+03 -9.46194e+05 5.15470e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32447e+05 1.44277e+05 -6.88170e+05 -8.35445e+05 2.99371e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96512e+02 1.42975e+02 3.20265e-06
DD step 15499 vol min/aver 0.910 load imb.: force 3.1% pme mesh/force 0.876
Step Time
15500 31.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10328e+02 1.72505e+03 1.00802e+03 1.29124e+03 8.19133e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33485e+04 1.20810e+05 -6.85986e+03 -9.43884e+05 5.17915e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32449e+05 1.44079e+05 -6.88370e+05 -8.35438e+05 2.98959e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95857e+02 -1.04460e+02 3.81936e-06
DD step 15999 vol min/aver 0.935 load imb.: force 1.8% pme mesh/force 0.866
Step Time
16000 32.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.85597e+02 1.66892e+03 1.01477e+03 1.31519e+03 8.31612e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33774e+04 1.22284e+05 -6.86408e+03 -9.46542e+05 5.11083e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33673e+05 1.44189e+05 -6.89484e+05 -8.35443e+05 2.99186e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96098e+02 -1.38726e+01 3.18317e-06
DD step 16499 vol min/aver 0.922 load imb.: force 1.6% pme mesh/force 0.864
Step Time
16500 33.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10756e+02 1.62402e+03 1.02390e+03 1.29124e+03 8.33216e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31820e+04 1.21399e+05 -6.87965e+03 -9.44797e+05 5.05103e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32826e+05 1.42346e+05 -6.90480e+05 -8.35420e+05 2.95363e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96988e+02 -4.62066e+01 3.58129e-06
DD step 16999 vol min/aver 0.923 load imb.: force 1.4% pme mesh/force 0.866
Step Time
17000 34.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.59679e+02 1.66972e+03 1.05531e+03 1.36403e+03 8.61964e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32692e+04 1.22333e+05 -6.88015e+03 -9.45985e+05 5.08987e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33001e+05 1.43531e+05 -6.89470e+05 -8.35447e+05 2.97822e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97016e+02 4.02444e+01 2.92922e-06
DD step 17499 vol min/aver 0.911 load imb.: force 1.0% pme mesh/force 0.866
Step Time
17500 35.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.73215e+02 1.66713e+03 1.07237e+03 1.40623e+03 8.39036e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32574e+04 1.22270e+05 -6.87667e+03 -9.47185e+05 5.00363e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34187e+05 1.44847e+05 -6.89340e+05 -8.35436e+05 3.00552e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96818e+02 -2.83574e+01 2.91323e-06
DD step 17999 vol min/aver 0.916 load imb.: force 2.6% pme mesh/force 0.851
Step Time
18000 36.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.22369e+02 1.66581e+03 1.04648e+03 1.36837e+03 8.51644e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32086e+04 1.22215e+05 -6.86766e+03 -9.43748e+05 5.16591e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.30689e+05 1.43702e+05 -6.86987e+05 -8.35431e+05 2.98177e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96303e+02 7.24737e+01 3.44180e-06
DD step 18499 vol min/aver 0.943 load imb.: force 1.4% pme mesh/force 0.867
Step Time
18500 37.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.75325e+02 1.68364e+03 1.05622e+03 1.36315e+03 8.44062e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33012e+04 1.23687e+05 -6.88865e+03 -9.48207e+05 5.09226e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33795e+05 1.44264e+05 -6.89531e+05 -8.35424e+05 2.99343e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97503e+02 1.46460e+02 2.81464e-06
DD step 18999 vol min/aver 0.942 load imb.: force 1.3% pme mesh/force 0.863
Step Time
19000 38.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.12938e+02 1.70366e+03 1.04562e+03 1.33280e+03 8.86276e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32034e+04 1.21438e+05 -6.89692e+03 -9.46420e+05 5.15321e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34248e+05 1.43689e+05 -6.90558e+05 -8.35436e+05 2.98151e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97977e+02 -1.90749e+01 2.80535e-06
DD step 19499 vol min/aver 0.925 load imb.: force 0.9% pme mesh/force 0.861
Step Time
19500 39.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.03079e+02 1.61858e+03 1.03288e+03 1.35441e+03 8.45899e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32861e+04 1.23667e+05 -6.91162e+03 -9.48988e+05 5.16124e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34703e+05 1.43061e+05 -6.91642e+05 -8.35433e+05 2.96847e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98820e+02 1.90016e+02 3.16935e-06
DD step 19999 vol min/aver 0.934 load imb.: force 1.0% pme mesh/force 0.865
Step Time
20000 40.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.16936e+02 1.68285e+03 1.03105e+03 1.32980e+03 8.78508e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32038e+04 1.20964e+05 -6.87103e+03 -9.44992e+05 5.17798e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33286e+05 1.42863e+05 -6.90423e+05 -8.35424e+05 2.96436e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96495e+02 -8.32143e+01 2.47857e-06
DD step 20499 vol min/aver 0.926 load imb.: force 2.7% pme mesh/force 0.878
Step Time
20500 41.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.09059e+02 1.71448e+03 1.05010e+03 1.31034e+03 8.57003e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32317e+04 1.21251e+05 -6.84522e+03 -9.44408e+05 5.07843e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32414e+05 1.44204e+05 -6.88210e+05 -8.35437e+05 2.99218e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95023e+02 -4.85486e+01 2.50426e-06
DD step 20999 vol min/aver 0.927 load imb.: force 1.5% pme mesh/force 0.864
Step Time
21000 42.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.97700e+02 1.79693e+03 1.03534e+03 1.38442e+03 8.45388e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32431e+04 1.22769e+05 -6.86605e+03 -9.45979e+05 5.16095e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32298e+05 1.44375e+05 -6.87923e+05 -8.35418e+05 2.99574e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96211e+02 7.31274e+01 3.29582e-06
DD step 21499 vol min/aver 0.937 load imb.: force 1.2% pme mesh/force 0.872
Step Time
21500 43.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.51439e+02 1.74649e+03 1.03332e+03 1.32575e+03 8.29519e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33656e+04 1.21114e+05 -6.85589e+03 -9.45035e+05 5.11420e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33242e+05 1.43898e+05 -6.89343e+05 -8.35431e+05 2.98584e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95631e+02 -9.04283e+01 2.90973e-06
DD step 21999 vol min/aver 0.950 load imb.: force 1.1% pme mesh/force 0.868
Step Time
22000 44.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.74592e+02 1.66254e+03 1.05272e+03 1.32315e+03 8.42757e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31748e+04 1.22184e+05 -6.88024e+03 -9.46981e+05 5.09705e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33999e+05 1.43789e+05 -6.90210e+05 -8.35418e+05 2.98357e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97021e+02 -1.44425e+01 3.04396e-06
DD step 22499 vol min/aver 0.958 load imb.: force 1.4% pme mesh/force 0.868
Step Time
22500 45.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.95383e+02 1.76478e+03 1.02636e+03 1.36888e+03 8.42648e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32909e+04 1.22072e+05 -6.88459e+03 -9.46720e+05 4.95083e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34075e+05 1.43207e+05 -6.90868e+05 -8.35432e+05 2.97150e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97271e+02 7.80042e+01 2.68947e-06
DD step 22999 vol min/aver 0.951 load imb.: force 2.6% pme mesh/force 0.870
Step Time
23000 46.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.95652e+02 1.65783e+03 1.05125e+03 1.32892e+03 8.57309e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32318e+04 1.22607e+05 -6.87327e+03 -9.45841e+05 5.01113e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32637e+05 1.44317e+05 -6.88320e+05 -8.35442e+05 2.99453e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96623e+02 7.11275e+01 3.76413e-06
DD step 23499 vol min/aver 0.932 load imb.: force 1.0% pme mesh/force 0.866
Step Time
23500 47.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.96259e+02 1.68443e+03 1.04104e+03 1.37484e+03 8.29744e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32685e+04 1.20852e+05 -6.85438e+03 -9.44755e+05 5.07687e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33223e+05 1.44119e+05 -6.89104e+05 -8.35421e+05 2.99041e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95545e+02 -1.71055e+02 3.30274e-06
DD step 23999 vol min/aver 0.944 load imb.: force 1.6% pme mesh/force 0.863
Step Time
24000 48.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.02611e+02 1.70614e+03 1.02543e+03 1.28465e+03 8.25680e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32408e+04 1.22312e+05 -6.87587e+03 -9.46891e+05 5.07308e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33977e+05 1.43730e+05 -6.90247e+05 -8.35427e+05 2.98235e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96772e+02 -3.53476e+01 2.52734e-06
DD step 24499 vol min/aver 0.933 load imb.: force 1.6% pme mesh/force 0.877
Step Time
24500 49.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.78135e+02 1.67324e+03 1.04162e+03 1.37150e+03 7.97941e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33255e+04 1.22117e+05 -6.87184e+03 -9.45123e+05 5.15527e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32285e+05 1.44088e+05 -6.88197e+05 -8.35432e+05 2.98979e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96541e+02 -4.02042e+01 2.99951e-06
DD step 24999 vol min/aver 0.920 load imb.: force 1.3% pme mesh/force 0.868
Step Time
25000 50.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.17715e+02 1.71892e+03 1.02712e+03 1.36822e+03 8.55650e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33108e+04 1.24729e+05 -6.85749e+03 -9.47955e+05 5.11033e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32597e+05 1.43461e+05 -6.89136e+05 -8.35428e+05 2.97677e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95722e+02 2.64178e+02 2.77962e-06
DD step 25499 vol min/aver 0.926 load imb.: force 2.4% pme mesh/force 0.874
Step Time
25500 51.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.57324e+02 1.73765e+03 1.05744e+03 1.30962e+03 8.63406e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33189e+04 1.21653e+05 -6.84707e+03 -9.45039e+05 5.05401e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32773e+05 1.43725e+05 -6.89048e+05 -8.35423e+05 2.98225e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95129e+02 -5.45025e+01 3.25901e-06
DD step 25999 vol min/aver 0.933 load imb.: force 1.4% pme mesh/force 0.868
Step Time
26000 52.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.86991e+02 1.63432e+03 1.03870e+03 1.36750e+03 8.51195e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33319e+04 1.21106e+05 -6.87761e+03 -9.44689e+05 5.09902e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33014e+05 1.43476e+05 -6.89538e+05 -8.35429e+05 2.97708e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96871e+02 -8.22091e+01 2.66200e-06
DD step 26499 vol min/aver 0.954 load imb.: force 0.7% pme mesh/force 0.867
Step Time
26500 53.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.64614e+02 1.72476e+03 1.02621e+03 1.36002e+03 8.12631e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33207e+04 1.23236e+05 -6.89585e+03 -9.47263e+05 5.01980e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33436e+05 1.43305e+05 -6.90131e+05 -8.35407e+05 2.97353e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97915e+02 1.19599e+02 2.71172e-06
DD step 26999 vol min/aver 0.949 load imb.: force 1.6% pme mesh/force 0.867
Step Time
27000 54.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.50815e+02 1.67809e+03 1.06492e+03 1.31370e+03 8.47945e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32839e+04 1.21942e+05 -6.86976e+03 -9.46411e+05 5.07990e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33888e+05 1.43841e+05 -6.90047e+05 -8.35436e+05 2.98465e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96422e+02 4.74634e+00 2.62270e-06
DD step 27499 vol min/aver 0.944 load imb.: force 1.3% pme mesh/force 0.866
Step Time
27500 55.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.78516e+02 1.71643e+03 1.04346e+03 1.35925e+03 8.23832e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33698e+04 1.20604e+05 -6.84610e+03 -9.42851e+05 5.07880e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31663e+05 1.42719e+05 -6.88944e+05 -8.35426e+05 2.96137e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95074e+02 -1.38835e+02 2.77628e-06
DD step 27999 vol min/aver 0.928 load imb.: force 1.8% pme mesh/force 0.849
Step Time
28000 56.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.82210e+02 1.63934e+03 1.04054e+03 1.34598e+03 8.37071e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32110e+04 1.21239e+05 -6.86176e+03 -9.44126e+05 5.18025e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32134e+05 1.42725e+05 -6.89409e+05 -8.35427e+05 2.96150e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95966e+02 -2.76404e+01 3.09717e-06
DD step 28499 vol min/aver 0.916 load imb.: force 1.4% pme mesh/force 0.860
Step Time
28500 57.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.40612e+02 1.67097e+03 1.06004e+03 1.33661e+03 8.52221e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33068e+04 1.23505e+05 -6.89231e+03 -9.47275e+05 4.97920e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33229e+05 1.43818e+05 -6.89411e+05 -8.35424e+05 2.98418e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97712e+02 2.00540e+02 3.38074e-06
DD step 28999 vol min/aver 0.948 load imb.: force 0.9% pme mesh/force 0.869
step 29000 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 18 domains: av 3203 stddev 56 min 3151 max 3272
Step Time
29000 58.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.01357e+02 1.72776e+03 1.04959e+03 1.34035e+03 8.35549e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34235e+04 1.20730e+05 -6.85595e+03 -9.44748e+05 5.06774e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33475e+05 1.42918e+05 -6.90557e+05 -8.35422e+05 2.96550e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95634e+02 -1.84780e+02 2.84813e-06
DD step 29499 load imb.: force 6.0% pme mesh/force 0.868
Step Time
29500 59.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.40976e+02 1.77194e+03 1.03901e+03 1.33774e+03 8.37483e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33098e+04 1.21294e+05 -6.87314e+03 -9.44134e+05 5.16849e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32028e+05 1.44049e+05 -6.87979e+05 -8.35414e+05 2.98897e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96615e+02 -3.45816e+01 2.46844e-06
DD step 29999 load imb.: force 6.5% pme mesh/force 0.857
Step Time
30000 60.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.29066e+02 1.72998e+03 1.07441e+03 1.34963e+03 8.45392e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32354e+04 1.21691e+05 -6.90864e+03 -9.45390e+05 5.19521e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32820e+05 1.43863e+05 -6.88957e+05 -8.35415e+05 2.98511e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98649e+02 7.23091e+01 3.53525e-06
DD step 30499 load imb.: force 5.9% pme mesh/force 0.859
Step Time
30500 61.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.15488e+02 1.62803e+03 1.06817e+03 1.35805e+03 8.47485e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33489e+04 1.23430e+05 -6.88870e+03 -9.49100e+05 4.99335e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35196e+05 1.43490e+05 -6.91707e+05 -8.35401e+05 2.97736e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97506e+02 1.32842e+02 3.02704e-06
DD step 30999 load imb.: force 4.8% pme mesh/force 0.858
Step Time
31000 62.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.87906e+02 1.68497e+03 1.08561e+03 1.38165e+03 8.45555e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31276e+04 1.20982e+05 -6.88148e+03 -9.44110e+05 5.09026e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32261e+05 1.44250e+05 -6.88012e+05 -8.35403e+05 2.99314e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97093e+02 -5.43183e+01 3.46574e-06
DD step 31499 load imb.: force 6.6% pme mesh/force 0.848
Step Time
31500 63.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.28936e+02 1.70242e+03 1.06242e+03 1.33842e+03 8.26991e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33374e+04 1.21476e+05 -6.88953e+03 -9.45387e+05 5.11244e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33266e+05 1.43981e+05 -6.89284e+05 -8.35414e+05 2.98757e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97553e+02 1.90498e+01 3.10256e-06
DD step 31999 load imb.: force 4.3% pme mesh/force 0.864
Step Time
32000 64.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.62635e+02 1.64041e+03 1.07965e+03 1.33689e+03 8.30822e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32576e+04 1.21661e+05 -6.88473e+03 -9.46022e+05 5.10320e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33750e+05 1.43845e+05 -6.89905e+05 -8.35421e+05 2.98473e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97278e+02 -6.01232e+01 2.49501e-06
DD step 32499 load imb.: force 6.7% pme mesh/force 0.866
Step Time
32500 65.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.47751e+02 1.64460e+03 1.08304e+03 1.37797e+03 8.35400e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32460e+04 1.20734e+05 -6.87858e+03 -9.44560e+05 5.15847e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33003e+05 1.44645e+05 -6.88358e+05 -8.35420e+05 3.00133e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96927e+02 -1.09244e+02 3.03147e-06
DD step 32999 load imb.: force 4.2% pme mesh/force 0.860
Step Time
33000 66.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.56793e+02 1.75801e+03 1.04401e+03 1.32421e+03 8.84291e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32726e+04 1.20785e+05 -6.87269e+03 -9.43521e+05 5.09198e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31922e+05 1.44746e+05 -6.87176e+05 -8.35420e+05 3.00342e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96590e+02 -9.10832e+00 4.07549e-06
DD step 33499 load imb.: force 5.1% pme mesh/force 0.871
Step Time
33500 67.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.48455e+02 1.71309e+03 1.06104e+03 1.35896e+03 8.76911e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33503e+04 1.20659e+05 -6.84919e+03 -9.43404e+05 5.23933e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31847e+05 1.43335e+05 -6.88512e+05 -8.35398e+05 2.97416e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95249e+02 -1.03705e+02 2.87588e-06
DD step 33999 load imb.: force 6.4% pme mesh/force 0.849
Step Time
34000 68.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.28593e+02 1.76241e+03 1.01945e+03 1.33335e+03 8.65315e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33386e+04 1.21632e+05 -6.87638e+03 -9.45277e+05 5.09289e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32958e+05 1.44163e+05 -6.88795e+05 -8.35398e+05 2.99133e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96801e+02 4.39655e+00 3.55990e-06
DD step 34499 load imb.: force 6.7% pme mesh/force 0.868
Step Time
34500 69.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.11128e+02 1.60909e+03 1.05272e+03 1.38993e+03 8.52483e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31965e+04 1.22589e+05 -6.87113e+03 -9.46140e+05 5.11258e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32791e+05 1.44506e+05 -6.88285e+05 -8.35403e+05 2.99845e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96501e+02 5.62721e+01 4.03330e-06
DD step 34999 load imb.: force 5.7% pme mesh/force 0.868
step 35000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.1 %.
Step Time
35000 70.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.84798e+02 1.69750e+03 1.03937e+03 1.32719e+03 8.22236e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33173e+04 1.22094e+05 -6.82672e+03 -9.44925e+05 5.16173e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32043e+05 1.43219e+05 -6.88823e+05 -8.35390e+05 2.97175e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.93972e+02 -2.72770e+01 2.67840e-06
DD step 35499 vol min/aver 0.948 load imb.: force 1.1% pme mesh/force 0.870
Step Time
35500 71.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.49678e+02 1.62129e+03 1.06248e+03 1.36979e+03 8.61665e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32188e+04 1.22231e+05 -6.85693e+03 -9.44306e+05 5.07552e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31311e+05 1.44082e+05 -6.87229e+05 -8.35386e+05 2.98965e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95690e+02 6.88135e+01 3.75628e-06
DD step 35999 vol min/aver 0.958 load imb.: force 1.2% pme mesh/force 0.862
Step Time
36000 72.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.26165e+02 1.74367e+03 1.05627e+03 1.39423e+03 8.39299e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33164e+04 1.23538e+05 -6.90940e+03 -9.46848e+05 5.15514e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32521e+05 1.44010e+05 -6.88511e+05 -8.35390e+05 2.98817e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98693e+02 2.70951e+02 3.01119e-06
DD step 36499 vol min/aver 0.934 load imb.: force 2.9% pme mesh/force 0.873
Step Time
36500 73.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.87621e+02 1.65868e+03 1.03104e+03 1.34871e+03 8.15553e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32534e+04 1.22311e+05 -6.88619e+03 -9.45864e+05 5.13141e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32919e+05 1.42839e+05 -6.90080e+05 -8.35387e+05 2.96386e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97362e+02 2.20475e+01 2.53469e-06
DD step 36999 vol min/aver 0.926 load imb.: force 3.2% pme mesh/force 0.874
Step Time
37000 74.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17059e+02 1.60026e+03 1.04147e+03 1.35687e+03 8.15113e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33113e+04 1.22421e+05 -6.85265e+03 -9.46312e+05 5.16493e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33259e+05 1.43628e+05 -6.89631e+05 -8.35398e+05 2.98023e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95446e+02 -3.64064e+01 3.48208e-06
DD step 37499 vol min/aver 0.921 load imb.: force 1.2% pme mesh/force 0.872
Step Time
37500 75.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.08919e+02 1.77653e+03 1.01338e+03 1.29708e+03 8.46788e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32107e+04 1.22427e+05 -6.88202e+03 -9.46079e+05 5.11142e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32890e+05 1.42720e+05 -6.90170e+05 -8.35372e+05 2.96140e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97124e+02 3.97357e+01 2.91665e-06
DD step 37999 vol min/aver 0.926 load imb.: force 1.3% pme mesh/force 0.861
Step Time
38000 76.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17594e+02 1.69317e+03 1.02325e+03 1.31637e+03 8.72134e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32477e+04 1.22555e+05 -6.88937e+03 -9.45811e+05 5.01198e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32658e+05 1.42600e+05 -6.90058e+05 -8.35360e+05 2.95891e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97544e+02 1.20802e+02 3.09305e-06
DD step 38499 vol min/aver 0.956 load imb.: force 1.4% pme mesh/force 0.865
Step Time
38500 77.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.88630e+02 1.76408e+03 1.04362e+03 1.32640e+03 8.69970e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33792e+04 1.20978e+05 -6.87094e+03 -9.44742e+05 5.15603e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33065e+05 1.43351e+05 -6.89714e+05 -8.35383e+05 2.97449e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96490e+02 -7.85102e+01 3.50156e-06
DD step 38999 vol min/aver 0.926 load imb.: force 1.3% pme mesh/force 0.862
Step Time
39000 78.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.68286e+02 1.70011e+03 1.00908e+03 1.29506e+03 8.76444e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32703e+04 1.21485e+05 -6.88226e+03 -9.45044e+05 5.01539e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33047e+05 1.44040e+05 -6.89007e+05 -8.35390e+05 2.98878e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97137e+02 3.59848e+01 3.21218e-06
DD step 39499 vol min/aver 0.946 load imb.: force 3.5% pme mesh/force 0.997
Step Time
39500 79.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.22822e+02 1.75505e+03 1.03737e+03 1.33160e+03 8.52115e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34195e+04 1.20984e+05 -6.88665e+03 -9.44628e+05 5.13596e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33016e+05 1.44532e+05 -6.88483e+05 -8.35369e+05 2.99900e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97388e+02 -2.27187e+01 2.95236e-06
DD step 39999 vol min/aver 0.947 load imb.: force 1.2% pme mesh/force 0.864
Step Time
40000 80.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.20734e+02 1.59342e+03 1.06590e+03 1.41966e+03 8.75876e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32366e+04 1.22151e+05 -6.89609e+03 -9.46136e+05 5.01798e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33324e+05 1.44026e+05 -6.89298e+05 -8.35388e+05 2.98849e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97929e+02 5.87002e+01 3.06574e-06
DD step 40499 vol min/aver 0.943 load imb.: force 1.2% pme mesh/force 0.862
Step Time
40500 81.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.90222e+02 1.66698e+03 1.03842e+03 1.35752e+03 8.07051e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32824e+04 1.23256e+05 -6.88529e+03 -9.47068e+05 5.01428e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33306e+05 1.43407e+05 -6.89899e+05 -8.35384e+05 2.97564e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97311e+02 1.12188e+02 3.48973e-06
DD step 40999 vol min/aver 0.959 load imb.: force 1.4% pme mesh/force 0.864
Step Time
41000 82.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.17701e+02 1.65103e+03 1.06833e+03 1.30428e+03 8.41960e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32984e+04 1.23371e+05 -6.88010e+03 -9.46004e+05 5.08921e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32140e+05 1.43468e+05 -6.88671e+05 -8.35406e+05 2.97692e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97013e+02 2.36923e+02 2.91613e-06
DD step 41499 vol min/aver 0.938 load imb.: force 1.0% pme mesh/force 0.872
Step Time
41500 83.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.47025e+02 1.66682e+03 1.02530e+03 1.35092e+03 8.63347e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31702e+04 1.20707e+05 -6.87060e+03 -9.44390e+05 5.05372e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33116e+05 1.43042e+05 -6.90074e+05 -8.35412e+05 2.96808e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96471e+02 -1.35793e+02 2.82853e-06
DD step 41999 vol min/aver 0.946 load imb.: force 1.1% pme mesh/force 0.892
Step Time
42000 84.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.48154e+02 1.74701e+03 1.04372e+03 1.34140e+03 8.09511e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32926e+04 1.22647e+05 -6.88281e+03 -9.45840e+05 5.05823e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32520e+05 1.42765e+05 -6.89755e+05 -8.35381e+05 2.96232e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97169e+02 3.83631e+01 3.14240e-06
DD step 42499 vol min/aver 0.936 load imb.: force 1.9% pme mesh/force 0.851
Step Time
42500 85.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.96172e+02 1.86417e+03 1.05846e+03 1.36614e+03 8.47888e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33306e+04 1.21256e+05 -6.87576e+03 -9.44210e+05 5.24461e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31983e+05 1.44514e+05 -6.87469e+05 -8.35387e+05 2.99861e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96765e+02 -2.96303e+00 2.79757e-06
DD step 42999 vol min/aver 0.936 load imb.: force 1.1% pme mesh/force 0.872
Step Time
43000 86.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.43624e+02 1.69959e+03 1.06243e+03 1.36886e+03 8.56424e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33877e+04 1.20975e+05 -6.85878e+03 -9.44310e+05 5.04533e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32705e+05 1.44151e+05 -6.88553e+05 -8.35401e+05 2.99110e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95796e+02 -6.70061e+01 2.77872e-06
DD step 43499 vol min/aver 0.932 load imb.: force 1.8% pme mesh/force 0.872
Step Time
43500 87.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.76964e+02 1.72342e+03 1.03860e+03 1.36848e+03 8.26357e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32769e+04 1.20560e+05 -6.86977e+03 -9.43115e+05 5.15425e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31814e+05 1.43771e+05 -6.88043e+05 -8.35388e+05 2.98321e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96423e+02 -7.51151e+01 2.55513e-06
DD step 43999 vol min/aver 0.944 load imb.: force 1.6% pme mesh/force 0.866
Step Time
44000 88.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.62760e+02 1.71184e+03 1.01871e+03 1.30785e+03 8.33019e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33059e+04 1.23306e+05 -6.87926e+03 -9.46325e+05 5.07479e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32495e+05 1.42938e+05 -6.89557e+05 -8.35398e+05 2.96591e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96966e+02 1.38001e+02 3.31972e-06
DD step 44499 vol min/aver 0.939 load imb.: force 2.0% pme mesh/force 0.855
Step Time
44500 89.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.01553e+02 1.71566e+03 1.03277e+03 1.32833e+03 8.63879e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33581e+04 1.21202e+05 -6.87297e+03 -9.44662e+05 5.08565e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32864e+05 1.43402e+05 -6.89462e+05 -8.35394e+05 2.97555e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96606e+02 -3.30294e+01 3.41829e-06
DD step 44999 vol min/aver 0.958 load imb.: force 1.3% pme mesh/force 0.865
Step Time
45000 90.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.08911e+02 1.80416e+03 1.00829e+03 1.30483e+03 8.27497e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32457e+04 1.22261e+05 -6.88369e+03 -9.46128e+05 5.11720e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33125e+05 1.43504e+05 -6.89622e+05 -8.35377e+05 2.97765e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97219e+02 5.53852e+01 3.27231e-06
DD step 45499 vol min/aver 0.927 load imb.: force 1.3% pme mesh/force 0.868
Step Time
45500 91.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.34511e+02 1.71221e+03 1.02816e+03 1.31309e+03 8.56743e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34020e+04 1.22160e+05 -6.88497e+03 -9.46678e+05 5.10904e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33951e+05 1.43727e+05 -6.90224e+05 -8.35391e+05 2.98230e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97292e+02 1.86661e+01 2.98179e-06
DD step 45999 vol min/aver 0.951 load imb.: force 0.9% pme mesh/force 0.872
Step Time
46000 92.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.39818e+02 1.68062e+03 1.04059e+03 1.31781e+03 8.20120e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32881e+04 1.22549e+05 -6.87501e+03 -9.46836e+05 5.14790e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33603e+05 1.43191e+05 -6.90412e+05 -8.35399e+05 2.97117e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96722e+02 -2.00890e+01 2.62480e-06
DD step 46499 vol min/aver 0.946 load imb.: force 2.1% pme mesh/force 0.867
Step Time
46500 93.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.27857e+02 1.73903e+03 1.03463e+03 1.32667e+03 8.02824e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32702e+04 1.21786e+05 -6.86777e+03 -9.46715e+05 5.06078e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34275e+05 1.44292e+05 -6.89983e+05 -8.35398e+05 2.99402e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96309e+02 -8.98334e+01 3.04885e-06
DD step 46999 vol min/aver 0.949 load imb.: force 3.0% pme mesh/force 0.844
Step Time
47000 94.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.12778e+02 1.55385e+03 1.04183e+03 1.35299e+03 8.98257e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32576e+04 1.21720e+05 -6.87478e+03 -9.46298e+05 5.07170e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33979e+05 1.42597e+05 -6.91383e+05 -8.35403e+05 2.95883e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96709e+02 1.11034e+01 3.22106e-06
DD step 47499 vol min/aver 0.943 load imb.: force 1.2% pme mesh/force 0.869
Step Time
47500 95.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.04925e+02 1.79819e+03 1.02077e+03 1.36020e+03 8.33111e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33573e+04 1.21149e+05 -6.87932e+03 -9.43743e+05 5.17643e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31837e+05 1.44605e+05 -6.87232e+05 -8.35399e+05 3.00051e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96969e+02 -3.84535e+01 3.25851e-06
DD step 47999 vol min/aver 0.956 load imb.: force 0.8% pme mesh/force 0.873
Step Time
48000 96.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.34514e+02 1.80185e+03 1.03702e+03 1.39251e+03 8.59394e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33382e+04 1.21953e+05 -6.85647e+03 -9.44079e+05 5.22797e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31167e+05 1.44450e+05 -6.86718e+05 -8.35405e+05 2.99728e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95664e+02 6.28228e+01 2.96227e-06
DD step 48499 vol min/aver 0.953 load imb.: force 1.5% pme mesh/force 0.872
Step Time
48500 97.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.25044e+02 1.70692e+03 1.04776e+03 1.31487e+03 8.70893e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32929e+04 1.20864e+05 -6.83908e+03 -9.43586e+05 5.09810e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32090e+05 1.42722e+05 -6.89367e+05 -8.35407e+05 2.96144e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94674e+02 -1.66412e+02 3.11641e-06
DD step 48999 vol min/aver 0.944 load imb.: force 0.7% pme mesh/force 0.875
Step Time
49000 98.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.29073e+02 1.71170e+03 1.02163e+03 1.33329e+03 8.46594e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32142e+04 1.21416e+05 -6.86156e+03 -9.44702e+05 5.13404e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32485e+05 1.42994e+05 -6.89492e+05 -8.35386e+05 2.96707e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95955e+02 -7.18477e+01 2.57550e-06
DD step 49499 vol min/aver 0.931 load imb.: force 1.5% pme mesh/force 0.865
Step Time
49500 99.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.93696e+02 1.73058e+03 1.03608e+03 1.28560e+03 8.23237e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33879e+04 1.22262e+05 -6.89058e+03 -9.46439e+05 4.99219e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33794e+05 1.43775e+05 -6.90020e+05 -8.35382e+05 2.98328e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97613e+02 4.55444e+01 3.01695e-06
DD step 49999 vol min/aver 0.930 load imb.: force 1.7% pme mesh/force 0.874
Step Time
50000 100.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67700e+02 1.62909e+03 1.02199e+03 1.32869e+03 8.30405e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32124e+04 1.22921e+05 -6.89863e+03 -9.46584e+05 5.06602e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33130e+05 1.43097e+05 -6.90032e+05 -8.35378e+05 2.96922e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98075e+02 2.18291e+02 3.03763e-06
DD step 50499 vol min/aver 0.931 load imb.: force 2.6% pme mesh/force 0.875
Step Time
50500 101.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.77304e+02 1.68270e+03 1.00708e+03 1.29570e+03 8.56315e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32814e+04 1.23151e+05 -6.86528e+03 -9.46440e+05 5.21069e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32605e+05 1.43708e+05 -6.88897e+05 -8.35404e+05 2.98189e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96167e+02 1.28694e+02 3.23797e-06
DD step 50999 vol min/aver 0.942 load imb.: force 1.7% pme mesh/force 0.867
Step Time
51000 102.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67500e+02 1.62719e+03 1.03711e+03 1.32269e+03 8.47466e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32671e+04 1.21289e+05 -6.86361e+03 -9.45359e+05 4.98703e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33611e+05 1.44302e+05 -6.89310e+05 -8.35389e+05 2.99422e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96071e+02 -2.28403e+01 3.41769e-06
DD step 51499 vol min/aver 0.945 load imb.: force 1.1% pme mesh/force 0.863
Step Time
51500 103.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.99038e+02 1.67859e+03 1.04417e+03 1.34929e+03 8.17649e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33136e+04 1.21835e+05 -6.92263e+03 -9.46016e+05 5.08855e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33640e+05 1.43760e+05 -6.89880e+05 -8.35375e+05 2.98298e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.99454e+02 1.14795e+01 2.67005e-06
DD step 51999 vol min/aver 0.938 load imb.: force 1.4% pme mesh/force 0.866
Step Time
52000 104.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.30074e+02 1.61471e+03 1.02439e+03 1.33064e+03 8.29907e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33113e+04 1.23082e+05 -6.90689e+03 -9.48834e+05 4.92993e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35411e+05 1.43241e+05 -6.92170e+05 -8.35377e+05 2.97220e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98549e+02 6.54987e+01 2.71525e-06
DD step 52499 vol min/aver 0.931 load imb.: force 1.1% pme mesh/force 0.870
Step Time
52500 105.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.09530e+02 1.61411e+03 1.05825e+03 1.35639e+03 8.45812e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33650e+04 1.19849e+05 -6.86726e+03 -9.44271e+05 5.15750e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33813e+05 1.44591e+05 -6.89222e+05 -8.35389e+05 3.00022e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96280e+02 -2.33396e+02 2.83192e-06
DD step 52999 vol min/aver 0.930 load imb.: force 2.3% pme mesh/force 0.873
Step Time
53000 106.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.65798e+02 1.70614e+03 9.92377e+02 1.29015e+03 8.42212e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32172e+04 1.21838e+05 -6.86273e+03 -9.44437e+05 5.06505e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31917e+05 1.43187e+05 -6.88730e+05 -8.35369e+05 2.97108e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96021e+02 -1.50856e+01 2.78775e-06
DD step 53499 vol min/aver 0.940 load imb.: force 1.3% pme mesh/force 0.864
Step Time
53500 107.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.62092e+02 1.72337e+03 1.01679e+03 1.37129e+03 8.58927e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32721e+04 1.21891e+05 -6.87540e+03 -9.46044e+05 5.00894e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33559e+05 1.43985e+05 -6.89574e+05 -8.35382e+05 2.98764e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96744e+02 5.19009e+00 2.90608e-06
DD step 53999 vol min/aver 0.946 load imb.: force 2.1% pme mesh/force 0.869
Step Time
54000 108.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.35416e+02 1.60877e+03 1.02992e+03 1.39703e+03 8.34990e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32924e+04 1.21991e+05 -6.87649e+03 -9.47274e+05 5.11266e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34633e+05 1.43579e+05 -6.91055e+05 -8.35386e+05 2.97921e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96807e+02 -4.41280e+01 2.54596e-06
DD step 54499 vol min/aver 0.940 load imb.: force 1.0% pme mesh/force 0.872
Step Time
54500 109.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.59473e+02 1.63201e+03 1.04322e+03 1.32130e+03 8.33598e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32649e+04 1.22067e+05 -6.88014e+03 -9.45911e+05 5.04683e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33353e+05 1.42603e+05 -6.90749e+05 -8.35383e+05 2.95897e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97016e+02 1.74587e+01 2.85370e-06
DD step 54999 vol min/aver 0.942 load imb.: force 1.2% pme mesh/force 0.866
Step Time
55000 110.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.34098e+02 1.62304e+03 1.03894e+03 1.33947e+03 8.20921e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33509e+04 1.21924e+05 -6.87039e+03 -9.45739e+05 5.02617e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33353e+05 1.43212e+05 -6.90141e+05 -8.35400e+05 2.97161e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96459e+02 -4.80089e+01 2.80497e-06
DD step 55499 vol min/aver 0.939 load imb.: force 2.4% pme mesh/force 0.874
Step Time
55500 111.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.75856e+02 1.67256e+03 1.04487e+03 1.35973e+03 8.43832e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33222e+04 1.23052e+05 -6.85723e+03 -9.48141e+05 5.10096e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34471e+05 1.43443e+05 -6.91028e+05 -8.35377e+05 2.97640e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95708e+02 -4.93330e+00 2.57822e-06
DD step 55999 vol min/aver 0.942 load imb.: force 1.9% pme mesh/force 0.866
Step Time
56000 112.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67704e+02 1.82685e+03 1.00610e+03 1.30380e+03 8.72090e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34598e+04 1.20619e+05 -6.86039e+03 -9.42571e+05 5.12109e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31375e+05 1.44585e+05 -6.86790e+05 -8.35380e+05 3.00008e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95887e+02 1.08253e+01 2.85386e-06
DD step 56499 vol min/aver 0.947 load imb.: force 1.0% pme mesh/force 0.869
Step Time
56500 113.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.77276e+02 1.72628e+03 1.04376e+03 1.31073e+03 8.79666e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33479e+04 1.21861e+05 -6.87353e+03 -9.44942e+05 4.98295e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32582e+05 1.43007e+05 -6.89575e+05 -8.35387e+05 2.96735e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96638e+02 5.14032e+01 2.72249e-06
DD step 56999 vol min/aver 0.948 load imb.: force 1.2% pme mesh/force 0.866
Step Time
57000 114.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.08442e+02 1.64594e+03 1.03111e+03 1.32235e+03 8.51159e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33073e+04 1.21788e+05 -6.86470e+03 -9.45598e+05 5.03456e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33289e+05 1.43438e+05 -6.89852e+05 -8.35388e+05 2.97628e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96133e+02 -6.33783e+01 2.64703e-06
DD step 57499 vol min/aver 0.947 load imb.: force 0.7% pme mesh/force 0.871
Step Time
57500 115.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.30191e+02 1.62278e+03 1.01194e+03 1.34227e+03 8.96279e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32204e+04 1.21036e+05 -6.84929e+03 -9.41657e+05 5.13448e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.29852e+05 1.43464e+05 -6.86389e+05 -8.35393e+05 2.97682e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95255e+02 3.52220e+01 2.99160e-06
DD step 57999 vol min/aver 0.954 load imb.: force 3.0% pme mesh/force 0.876
Step Time
58000 116.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.23852e+02 1.71659e+03 1.02986e+03 1.37189e+03 8.59529e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32766e+04 1.22819e+05 -6.86100e+03 -9.46287e+05 5.23541e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32568e+05 1.44909e+05 -6.87659e+05 -8.35397e+05 3.00681e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95923e+02 1.11572e+02 2.94485e-06
DD step 58499 vol min/aver 0.944 load imb.: force 1.0% pme mesh/force 0.865
Step Time
58500 117.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.17084e+02 1.69759e+03 1.00084e+03 1.28954e+03 8.57264e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32591e+04 1.20285e+05 -6.87983e+03 -9.44275e+05 5.11892e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33448e+05 1.43534e+05 -6.89913e+05 -8.35395e+05 2.97829e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96998e+02 -1.52573e+02 2.88518e-06
DD step 58999 vol min/aver 0.955 load imb.: force 0.8% pme mesh/force 0.868
Step Time
59000 118.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.60287e+02 1.68466e+03 1.01348e+03 1.32809e+03 8.65335e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33127e+04 1.21924e+05 -6.90661e+03 -9.46193e+05 5.12202e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33614e+05 1.43796e+05 -6.89818e+05 -8.35375e+05 2.98372e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98533e+02 4.67959e+01 2.95449e-06
DD step 59499 vol min/aver 0.952 load imb.: force 1.7% pme mesh/force 0.865
Step Time
59500 119.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.60685e+02 1.69786e+03 1.02750e+03 1.31161e+03 8.49134e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33601e+04 1.22284e+05 -6.88589e+03 -9.47260e+05 5.09726e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34477e+05 1.42707e+05 -6.91770e+05 -8.35392e+05 2.96112e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97345e+02 -3.61351e+01 2.96454e-06
DD step 59999 vol min/aver 0.949 load imb.: force 1.1% pme mesh/force 0.867
Step Time
60000 120.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.31356e+02 1.63954e+03 1.04878e+03 1.31471e+03 8.61720e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33090e+04 1.21382e+05 -6.87264e+03 -9.45158e+05 5.04316e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33318e+05 1.43166e+05 -6.90152e+05 -8.35390e+05 2.97064e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96587e+02 -2.18370e+01 2.51640e-06
DD step 60499 vol min/aver 0.945 load imb.: force 2.7% pme mesh/force 0.866
Step Time
60500 121.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.18297e+02 1.56066e+03 1.05280e+03 1.34294e+03 8.45911e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32661e+04 1.22612e+05 -6.87401e+03 -9.45874e+05 5.13348e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32748e+05 1.43943e+05 -6.88805e+05 -8.35391e+05 2.98678e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96665e+02 6.16594e+01 2.81708e-06
DD step 60999 vol min/aver 0.938 load imb.: force 1.1% pme mesh/force 0.849
Step Time
61000 122.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.28595e+02 1.70172e+03 1.03308e+03 1.34772e+03 8.57196e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33056e+04 1.21541e+05 -6.87313e+03 -9.45709e+05 5.09983e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33478e+05 1.44533e+05 -6.88945e+05 -8.35403e+05 2.99902e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96615e+02 -7.26893e+01 2.75316e-06
DD step 61499 vol min/aver 0.954 load imb.: force 1.3% pme mesh/force 0.868
Step Time
61500 123.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.87956e+02 1.64541e+03 1.02640e+03 1.32717e+03 8.49439e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32948e+04 1.22639e+05 -6.87081e+03 -9.45602e+05 5.09326e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32399e+05 1.43577e+05 -6.88822e+05 -8.35385e+05 2.97918e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96482e+02 9.43139e+01 2.55949e-06
DD step 61999 vol min/aver 0.922 load imb.: force 1.8% pme mesh/force 0.863
Step Time
62000 124.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.40339e+02 1.61087e+03 1.03628e+03 1.33856e+03 8.33764e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34273e+04 1.21342e+05 -6.87032e+03 -9.44936e+05 5.07439e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33157e+05 1.43732e+05 -6.89425e+05 -8.35398e+05 2.98239e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96455e+02 -9.31570e+01 3.29546e-06
DD step 62499 vol min/aver 0.932 load imb.: force 1.0% pme mesh/force 0.869
Step Time
62500 125.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.48250e+02 1.72645e+03 1.03444e+03 1.35517e+03 8.61367e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33925e+04 1.22451e+05 -6.87764e+03 -9.47013e+05 5.06598e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34040e+05 1.43270e+05 -6.90770e+05 -8.35385e+05 2.97281e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96873e+02 4.89102e+01 2.84940e-06
DD step 62999 vol min/aver 0.928 load imb.: force 3.0% pme mesh/force 0.871
Step Time
63000 126.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.21558e+02 1.74355e+03 1.02671e+03 1.36583e+03 8.23419e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33369e+04 1.20048e+05 -6.87417e+03 -9.42962e+05 5.03018e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32314e+05 1.43367e+05 -6.88946e+05 -8.35367e+05 2.97482e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96674e+02 -1.77253e+02 2.94644e-06
DD step 63499 vol min/aver 0.939 load imb.: force 1.7% pme mesh/force 0.864
Step Time
63500 127.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.54740e+02 1.69069e+03 1.02769e+03 1.34948e+03 8.14056e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33736e+04 1.20879e+05 -6.88664e+03 -9.44134e+05 5.10916e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32769e+05 1.43179e+05 -6.89590e+05 -8.35376e+05 2.97092e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97388e+02 -7.58271e+01 2.77868e-06
DD step 63999 vol min/aver 0.935 load imb.: force 1.9% pme mesh/force 0.863
Step Time
64000 128.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.87703e+02 1.68117e+03 1.03016e+03 1.35778e+03 8.17116e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32940e+04 1.22271e+05 -6.87193e+03 -9.47169e+05 5.05830e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34332e+05 1.42899e+05 -6.91432e+05 -8.35380e+05 2.96511e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96547e+02 -4.06877e+01 2.77243e-06
DD step 64499 vol min/aver 0.944 load imb.: force 1.6% pme mesh/force 0.868
Step Time
64500 129.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.77874e+02 1.79293e+03 1.04566e+03 1.31652e+03 8.60672e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33798e+04 1.22006e+05 -6.87183e+03 -9.46931e+05 5.03188e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34351e+05 1.43433e+05 -6.90918e+05 -8.35373e+05 2.97619e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96541e+02 -3.29568e+01 3.03192e-06
DD step 64999 vol min/aver 0.941 load imb.: force 0.6% pme mesh/force 0.868
Step Time
65000 130.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.86528e+02 1.62229e+03 1.06015e+03 1.35276e+03 8.53578e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32675e+04 1.20892e+05 -6.87986e+03 -9.45217e+05 5.17448e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33623e+05 1.43355e+05 -6.90267e+05 -8.35380e+05 2.97458e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97000e+02 -6.51786e+01 3.15154e-06
DD step 65499 vol min/aver 0.927 load imb.: force 1.3% pme mesh/force 0.866
Step Time
65500 131.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.12688e+02 1.82870e+03 1.02833e+03 1.30131e+03 8.64923e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34155e+04 1.23341e+05 -6.89118e+03 -9.48066e+05 5.02738e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34268e+05 1.43289e+05 -6.90979e+05 -8.35365e+05 2.97320e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97648e+02 1.67728e+02 2.75426e-06
DD step 65999 vol min/aver 0.923 load imb.: force 1.2% pme mesh/force 0.867
Step Time
66000 132.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.29854e+02 1.76652e+03 1.04409e+03 1.31634e+03 8.20337e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33502e+04 1.21992e+05 -6.86599e+03 -9.45302e+05 5.16605e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32483e+05 1.45067e+05 -6.87416e+05 -8.35384e+05 3.01010e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96207e+02 -7.21890e+00 3.57782e-06
DD step 66499 vol min/aver 0.938 load imb.: force 1.1% pme mesh/force 0.867
Step Time
66500 133.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.04849e+02 1.79449e+03 1.03239e+03 1.32976e+03 8.69476e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34032e+04 1.21928e+05 -6.86890e+03 -9.44491e+05 5.07860e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31926e+05 1.43826e+05 -6.88100e+05 -8.35375e+05 2.98433e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96373e+02 2.77607e+01 2.93964e-06
DD step 66999 vol min/aver 0.931 load imb.: force 1.2% pme mesh/force 0.865
Step Time
67000 134.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.14814e+02 1.61827e+03 1.03840e+03 1.36551e+03 8.09573e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32844e+04 1.23825e+05 -6.89112e+03 -9.48589e+05 5.18198e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34112e+05 1.44605e+05 -6.89506e+05 -8.35381e+05 3.00052e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97644e+02 9.48509e+01 3.06876e-06
DD step 67499 vol min/aver 0.947 load imb.: force 1.4% pme mesh/force 0.866
Step Time
67500 135.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.97400e+02 1.74475e+03 1.00656e+03 1.29400e+03 8.33588e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32667e+04 1.22002e+05 -6.87669e+03 -9.45594e+05 5.10850e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32951e+05 1.42921e+05 -6.90030e+05 -8.35365e+05 2.96557e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96819e+02 1.33074e+01 2.91430e-06
DD step 67999 vol min/aver 0.946 load imb.: force 1.4% pme mesh/force 0.866
Step Time
68000 136.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.74416e+02 1.69245e+03 1.04550e+03 1.35166e+03 8.44802e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32762e+04 1.20614e+05 -6.86259e+03 -9.43164e+05 5.20277e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31777e+05 1.43520e+05 -6.88257e+05 -8.35366e+05 2.97799e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96013e+02 -1.97128e+01 3.00881e-06
DD step 68499 vol min/aver 0.944 load imb.: force 1.3% pme mesh/force 0.865
Step Time
68500 137.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10015e+02 1.63930e+03 1.01830e+03 1.32756e+03 8.62663e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32660e+04 1.20014e+05 -6.85807e+03 -9.43279e+05 5.13562e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32595e+05 1.43566e+05 -6.89029e+05 -8.35375e+05 2.97895e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95755e+02 -2.16825e+02 3.07726e-06
DD step 68999 vol min/aver 0.935 load imb.: force 2.6% pme mesh/force 0.875
Step Time
69000 138.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.59829e+02 1.68576e+03 1.01986e+03 1.31331e+03 8.32210e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33206e+04 1.23097e+05 -6.89291e+03 -9.47697e+05 5.05377e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34149e+05 1.43700e+05 -6.90450e+05 -8.35365e+05 2.98172e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97747e+02 1.20191e+02 3.01663e-06
DD step 69499 vol min/aver 0.951 load imb.: force 1.7% pme mesh/force 0.866
Step Time
69500 139.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10474e+02 1.66877e+03 1.01601e+03 1.23884e+03 8.91403e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32899e+04 1.22237e+05 -6.87619e+03 -9.45354e+05 5.16080e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32496e+05 1.42967e+05 -6.89530e+05 -8.35374e+05 2.96651e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96790e+02 6.15927e+01 3.37880e-06
DD step 69999 vol min/aver 0.944 load imb.: force 1.8% pme mesh/force 0.873
Step Time
70000 140.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.93255e+02 1.61785e+03 1.02073e+03 1.34526e+03 8.70249e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32501e+04 1.20535e+05 -6.85048e+03 -9.43979e+05 5.24928e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32648e+05 1.42988e+05 -6.89660e+05 -8.35379e+05 2.96696e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95323e+02 -1.57497e+02 3.25359e-06
DD step 70499 vol min/aver 0.954 load imb.: force 1.4% pme mesh/force 0.870
Step Time
70500 141.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.68791e+02 1.65256e+03 1.04728e+03 1.36930e+03 8.28369e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33257e+04 1.21198e+05 -6.85935e+03 -9.45075e+05 5.00538e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33390e+05 1.43022e+05 -6.90368e+05 -8.35373e+05 2.96766e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95828e+02 -1.12614e+02 2.91534e-06
DD step 70999 vol min/aver 0.945 load imb.: force 1.6% pme mesh/force 0.860
Step Time
71000 142.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.54291e+02 1.62303e+03 1.03671e+03 1.30226e+03 8.64813e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32190e+04 1.21003e+05 -6.88501e+03 -9.43582e+05 5.10221e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32000e+05 1.43895e+05 -6.88105e+05 -8.35372e+05 2.98578e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97294e+02 -2.03638e+01 3.73839e-06
DD step 71499 vol min/aver 0.924 load imb.: force 0.9% pme mesh/force 0.866
Step Time
71500 143.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.34757e+02 1.70605e+03 1.03651e+03 1.31708e+03 8.79452e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33958e+04 1.23227e+05 -6.89352e+03 -9.47492e+05 5.08603e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33694e+05 1.44127e+05 -6.89567e+05 -8.35357e+05 2.99059e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97782e+02 2.00658e+02 3.89068e-06
DD step 71999 vol min/aver 0.925 load imb.: force 1.7% pme mesh/force 0.872
Step Time
72000 144.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.39901e+02 1.75023e+03 1.02508e+03 1.31279e+03 8.32171e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33361e+04 1.22893e+05 -6.86215e+03 -9.46031e+05 5.27256e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32303e+05 1.43411e+05 -6.88892e+05 -8.35378e+05 2.97574e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95988e+02 4.81398e+01 3.21379e-06
DD step 72499 vol min/aver 0.926 load imb.: force 1.0% pme mesh/force 0.871
Step Time
72500 145.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.42604e+02 1.65008e+03 1.02791e+03 1.32982e+03 8.05617e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32649e+04 1.21778e+05 -6.85648e+03 -9.45336e+05 5.15086e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32973e+05 1.44196e+05 -6.88777e+05 -8.35380e+05 2.99201e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95665e+02 -1.09690e+02 3.25025e-06
DD step 72999 vol min/aver 0.916 load imb.: force 1.2% pme mesh/force 0.868
Step Time
73000 146.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.89682e+02 1.65858e+03 1.03885e+03 1.35325e+03 8.30790e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33194e+04 1.23411e+05 -6.88980e+03 -9.47696e+05 5.14045e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33583e+05 1.43008e+05 -6.90575e+05 -8.35349e+05 2.96738e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97569e+02 8.28762e+01 3.00471e-06
DD step 73499 vol min/aver 0.918 load imb.: force 1.1% pme mesh/force 0.873
Step Time
73500 147.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.54890e+02 1.66447e+03 1.07740e+03 1.36094e+03 8.37397e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33950e+04 1.22928e+05 -6.90493e+03 -9.47029e+05 5.00974e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33596e+05 1.43132e+05 -6.90464e+05 -8.35340e+05 2.96994e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98436e+02 1.14906e+02 2.92347e-06
DD step 73999 vol min/aver 0.939 load imb.: force 0.8% pme mesh/force 0.871
Step Time
74000 148.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.86705e+02 1.65267e+03 1.02293e+03 1.34340e+03 8.48773e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34282e+04 1.22797e+05 -6.85948e+03 -9.45722e+05 5.08767e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32570e+05 1.43542e+05 -6.89028e+05 -8.35369e+05 2.97846e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95836e+02 1.25057e+02 3.06251e-06
DD step 74499 vol min/aver 0.933 load imb.: force 1.3% pme mesh/force 0.871
Step Time
74500 149.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.89527e+02 1.70316e+03 1.03176e+03 1.34151e+03 8.47522e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34259e+04 1.23426e+05 -6.83182e+03 -9.46757e+05 5.14923e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32726e+05 1.43326e+05 -6.89400e+05 -8.35344e+05 2.97396e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94262e+02 6.03033e+01 2.48659e-06
DD step 74999 vol min/aver 0.934 load imb.: force 1.7% pme mesh/force 0.867
Step Time
75000 150.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17547e+02 1.56186e+03 1.02745e+03 1.30176e+03 8.64371e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32971e+04 1.21938e+05 -6.86235e+03 -9.45227e+05 5.23005e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32646e+05 1.43707e+05 -6.88938e+05 -8.35359e+05 2.98188e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95999e+02 5.58347e+01 3.10357e-06
DD step 75499 vol min/aver 0.946 load imb.: force 1.5% pme mesh/force 0.862
Step Time
75500 151.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.40546e+02 1.77374e+03 1.01743e+03 1.30455e+03 8.71662e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33595e+04 1.22949e+05 -6.89550e+03 -9.46874e+05 5.19840e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33074e+05 1.44505e+05 -6.88569e+05 -8.35342e+05 2.99842e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97895e+02 1.21713e+02 3.11816e-06
DD step 75999 vol min/aver 0.932 load imb.: force 1.6% pme mesh/force 0.869
Step Time
76000 152.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.41453e+02 1.71080e+03 1.03632e+03 1.36071e+03 8.27692e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32552e+04 1.22073e+05 -6.86900e+03 -9.45224e+05 5.17308e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32326e+05 1.43606e+05 -6.88720e+05 -8.35349e+05 2.97977e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96379e+02 -5.05276e+00 2.70908e-06
DD step 76499 vol min/aver 0.941 load imb.: force 2.1% pme mesh/force 0.877
Step Time
76500 153.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.67228e+02 1.59955e+03 1.05614e+03 1.32142e+03 8.68921e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34030e+04 1.21491e+05 -6.84282e+03 -9.44358e+05 5.17341e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32226e+05 1.43703e+05 -6.88524e+05 -8.35343e+05 2.98178e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94887e+02 -7.78182e+01 3.31322e-06
DD step 76999 vol min/aver 0.952 load imb.: force 2.5% pme mesh/force 0.864
Step Time
77000 154.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10237e+02 1.63890e+03 1.05499e+03 1.35516e+03 8.41948e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32342e+04 1.23190e+05 -6.88449e+03 -9.48065e+05 5.04940e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34242e+05 1.42504e+05 -6.91738e+05 -8.35338e+05 2.95691e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97265e+02 1.00730e+02 2.73605e-06
DD step 77499 vol min/aver 0.931 load imb.: force 1.0% pme mesh/force 0.867
Step Time
77500 155.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.21370e+02 1.74601e+03 1.02874e+03 1.31602e+03 8.52118e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32871e+04 1.21633e+05 -6.88960e+03 -9.45795e+05 5.00160e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33573e+05 1.44125e+05 -6.89448e+05 -8.35354e+05 2.99054e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97557e+02 -8.05333e+00 2.65911e-06
DD step 77999 vol min/aver 0.944 load imb.: force 1.3% pme mesh/force 0.858
Step Time
78000 156.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.53664e+02 1.83728e+03 1.05284e+03 1.33857e+03 8.36071e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33636e+04 1.22849e+05 -6.89771e+03 -9.46804e+05 5.10505e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33292e+05 1.43797e+05 -6.89496e+05 -8.35329e+05 2.98373e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98022e+02 1.48907e+02 2.80449e-06
DD step 78499 vol min/aver 0.940 load imb.: force 1.8% pme mesh/force 0.862
Step Time
78500 157.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.50505e+02 1.73069e+03 1.01897e+03 1.35420e+03 8.45815e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32825e+04 1.22144e+05 -6.89720e+03 -9.44729e+05 5.11842e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31846e+05 1.44500e+05 -6.87347e+05 -8.35342e+05 2.99832e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97993e+02 1.36616e+02 3.43059e-06
DD step 78999 vol min/aver 0.943 load imb.: force 2.4% pme mesh/force 0.871
Step Time
79000 158.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.22225e+02 1.68358e+03 1.04217e+03 1.30583e+03 8.49332e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34045e+04 1.23514e+05 -6.88079e+03 -9.47885e+05 5.00239e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33851e+05 1.42972e+05 -6.90878e+05 -8.35333e+05 2.96663e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97053e+02 1.36329e+02 3.17866e-06
DD step 79499 vol min/aver 0.920 load imb.: force 1.6% pme mesh/force 0.869
Step Time
79500 159.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.28583e+02 1.68936e+03 1.03337e+03 1.35285e+03 8.40058e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33631e+04 1.22360e+05 -6.86322e+03 -9.45727e+05 5.19306e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32656e+05 1.43746e+05 -6.88910e+05 -8.35353e+05 2.98268e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96049e+02 5.96701e+01 2.65494e-06
DD step 79999 vol min/aver 0.920 load imb.: force 1.2% pme mesh/force 0.871
Step Time
80000 160.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.13642e+02 1.69669e+03 1.03236e+03 1.32852e+03 8.24161e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34068e+04 1.22326e+05 -6.88567e+03 -9.45846e+05 4.98739e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33029e+05 1.43576e+05 -6.89453e+05 -8.35353e+05 2.97915e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97332e+02 5.35148e+01 2.65056e-06
DD step 80499 vol min/aver 0.936 load imb.: force 1.3% pme mesh/force 0.862
Step Time
80500 161.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.92021e+02 1.70448e+03 1.05001e+03 1.29149e+03 8.38942e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32704e+04 1.22326e+05 -6.88308e+03 -9.45484e+05 5.03297e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32601e+05 1.43204e+05 -6.89398e+05 -8.35345e+05 2.97143e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97184e+02 5.87302e+01 2.79221e-06
DD step 80999 vol min/aver 0.937 load imb.: force 1.4% pme mesh/force 0.869
Step Time
81000 162.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.88972e+02 1.65237e+03 1.04095e+03 1.29594e+03 8.04479e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33417e+04 1.21923e+05 -6.86686e+03 -9.46075e+05 5.13782e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33540e+05 1.44985e+05 -6.88554e+05 -8.35340e+05 3.00840e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96257e+02 -1.25274e+02 3.37643e-06
DD step 81499 vol min/aver 0.942 load imb.: force 2.5% pme mesh/force 0.866
Step Time
81500 163.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.72870e+02 1.71797e+03 1.05027e+03 1.36216e+03 8.63239e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34090e+04 1.22383e+05 -6.88314e+03 -9.47330e+05 5.04831e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34424e+05 1.43709e+05 -6.90715e+05 -8.35348e+05 2.98192e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97187e+02 3.27449e+01 2.93627e-06
DD step 81999 vol min/aver 0.931 load imb.: force 1.5% pme mesh/force 0.861
Step Time
82000 164.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.31670e+02 1.54548e+03 1.04446e+03 1.35699e+03 8.70193e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34029e+04 1.21364e+05 -6.88816e+03 -9.46477e+05 5.03071e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34724e+05 1.43469e+05 -6.91255e+05 -8.35343e+05 2.97694e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97475e+02 -4.53868e+01 3.60424e-06
DD step 82499 vol min/aver 0.947 load imb.: force 1.2% pme mesh/force 0.868
Step Time
82500 165.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.64023e+02 1.60166e+03 1.04652e+03 1.32818e+03 8.78937e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32946e+04 1.21805e+05 -6.87409e+03 -9.45850e+05 5.00364e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33591e+05 1.42839e+05 -6.90753e+05 -8.35353e+05 2.96385e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96670e+02 -1.87229e+01 3.50673e-06
DD step 82999 vol min/aver 0.933 load imb.: force 1.2% pme mesh/force 0.875
Step Time
83000 166.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.74490e+02 1.71720e+03 1.02260e+03 1.33470e+03 8.32273e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33064e+04 1.21694e+05 -6.86636e+03 -9.44366e+05 5.08940e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32074e+05 1.43136e+05 -6.88938e+05 -8.35336e+05 2.97003e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96228e+02 -1.93863e+00 3.18022e-06
DD step 83499 vol min/aver 0.939 load imb.: force 0.9% pme mesh/force 0.873
Step Time
83500 167.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.39745e+02 1.72473e+03 1.04690e+03 1.37535e+03 8.22077e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32648e+04 1.21742e+05 -6.86261e+03 -9.45152e+05 5.20488e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32523e+05 1.43784e+05 -6.88739e+05 -8.35349e+05 2.98348e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96014e+02 -3.39814e+01 3.47948e-06
DD step 83999 vol min/aver 0.955 load imb.: force 4.2% pme mesh/force 0.868
Step Time
84000 168.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.82423e+02 1.77045e+03 1.00637e+03 1.31638e+03 8.22900e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33226e+04 1.21179e+05 -6.87743e+03 -9.45766e+05 5.00996e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34078e+05 1.44045e+05 -6.90034e+05 -8.35351e+05 2.98888e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96861e+02 -1.08964e+02 3.14771e-06
DD step 84499 vol min/aver 0.918 load imb.: force 1.1% pme mesh/force 0.867
Step Time
84500 169.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.49126e+02 1.71675e+03 1.02004e+03 1.38520e+03 8.19835e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33639e+04 1.21051e+05 -6.88753e+03 -9.45157e+05 5.18152e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33485e+05 1.42595e+05 -6.90890e+05 -8.35348e+05 2.95880e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97439e+02 -7.88974e+01 2.46220e-06
DD step 84999 vol min/aver 0.944 load imb.: force 1.4% pme mesh/force 0.869
Step Time
85000 170.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.67728e+02 1.60591e+03 1.05105e+03 1.35892e+03 8.30290e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33912e+04 1.21417e+05 -6.88351e+03 -9.44812e+05 5.14597e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32810e+05 1.44159e+05 -6.88651e+05 -8.35346e+05 2.99126e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97208e+02 -1.39419e+01 3.08276e-06
DD step 85499 vol min/aver 0.939 load imb.: force 1.0% pme mesh/force 0.869
Step Time
85500 171.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.51319e+02 1.66015e+03 1.01539e+03 1.27158e+03 8.30155e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32821e+04 1.20837e+05 -6.87425e+03 -9.45001e+05 4.98179e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33709e+05 1.42764e+05 -6.90945e+05 -8.35330e+05 2.96231e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96679e+02 -1.79992e+02 2.70345e-06
DD step 85999 vol min/aver 0.939 load imb.: force 1.4% pme mesh/force 0.869
Step Time
86000 172.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.51420e+02 1.63588e+03 1.02774e+03 1.34827e+03 8.83693e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34151e+04 1.21943e+05 -6.86896e+03 -9.45478e+05 5.11874e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32853e+05 1.43361e+05 -6.89492e+05 -8.35335e+05 2.97470e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96377e+02 4.47810e+01 2.60408e-06
DD step 86499 vol min/aver 0.945 load imb.: force 2.1% pme mesh/force 0.877
Step Time
86500 173.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.85947e+02 1.77624e+03 1.05785e+03 1.36252e+03 8.41927e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32682e+04 1.23086e+05 -6.87022e+03 -9.46403e+05 5.07106e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32461e+05 1.43112e+05 -6.89348e+05 -8.35339e+05 2.96954e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96449e+02 1.10794e+02 2.89410e-06
DD step 86999 vol min/aver 0.934 load imb.: force 0.8% pme mesh/force 0.868
Step Time
87000 174.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.74870e+02 1.64701e+03 1.05381e+03 1.34602e+03 8.72352e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32763e+04 1.21920e+05 -6.88016e+03 -9.45412e+05 5.16789e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32786e+05 1.43074e+05 -6.89712e+05 -8.35363e+05 2.96874e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97017e+02 5.45293e+01 3.19158e-06
DD step 87499 vol min/aver 0.957 load imb.: force 1.2% pme mesh/force 0.865
Step Time
87500 175.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.06859e+02 1.67834e+03 1.02477e+03 1.37097e+03 8.40201e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33605e+04 1.23036e+05 -6.86809e+03 -9.47426e+05 5.04830e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33849e+05 1.44189e+05 -6.89660e+05 -8.35356e+05 2.99187e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96327e+02 3.08697e+01 2.98519e-06
DD step 87999 vol min/aver 0.940 load imb.: force 1.8% pme mesh/force 0.866
Step Time
88000 176.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.43157e+02 1.69936e+03 1.03436e+03 1.33789e+03 8.44519e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33622e+04 1.22118e+05 -6.87049e+03 -9.45983e+05 5.14958e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33289e+05 1.43559e+05 -6.89730e+05 -8.35350e+05 2.97880e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96464e+02 1.12088e+01 2.77087e-06
DD step 88499 vol min/aver 0.942 load imb.: force 1.6% pme mesh/force 0.865
Step Time
88500 177.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.30116e+02 1.76640e+03 1.04603e+03 1.37720e+03 8.61974e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33797e+04 1.23038e+05 -6.90170e+03 -9.46827e+05 5.04579e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33143e+05 1.43718e+05 -6.89425e+05 -8.35346e+05 2.98210e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98251e+02 1.52322e+02 3.29262e-06
DD step 88999 vol min/aver 0.943 load imb.: force 1.8% pme mesh/force 0.864
Step Time
89000 178.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.38111e+02 1.63804e+03 1.03657e+03 1.37039e+03 8.29239e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33017e+04 1.21042e+05 -6.88638e+03 -9.43232e+05 5.17385e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31492e+05 1.43827e+05 -6.87665e+05 -8.35354e+05 2.98437e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97373e+02 2.66830e+00 3.06393e-06
DD step 89499 vol min/aver 0.937 load imb.: force 1.7% pme mesh/force 0.856
Step Time
89500 179.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.95152e+02 1.72844e+03 1.02324e+03 1.31656e+03 8.67862e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33992e+04 1.22595e+05 -6.87373e+03 -9.46628e+05 5.22745e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33247e+05 1.43210e+05 -6.90037e+05 -8.35337e+05 2.97156e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96649e+02 1.09308e+02 2.96432e-06
DD step 89999 vol min/aver 0.933 load imb.: force 1.0% pme mesh/force 0.867
Step Time
90000 180.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.16612e+02 1.78260e+03 1.04972e+03 1.36344e+03 8.47054e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32922e+04 1.20797e+05 -6.87281e+03 -9.43866e+05 5.04412e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32330e+05 1.43577e+05 -6.88753e+05 -8.35348e+05 2.97918e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96597e+02 -1.12003e+02 3.51157e-06
DD step 90499 vol min/aver 0.942 load imb.: force 1.4% pme mesh/force 0.866
Step Time
90500 181.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.84172e+02 1.82925e+03 1.05340e+03 1.32199e+03 8.57799e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34009e+04 1.22257e+05 -6.88716e+03 -9.46152e+05 5.07499e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33262e+05 1.44390e+05 -6.88872e+05 -8.35351e+05 2.99605e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97417e+02 7.55232e+01 3.09593e-06
DD step 90999 vol min/aver 0.935 load imb.: force 3.6% pme mesh/force 0.860
Step Time
91000 182.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.21114e+02 1.62490e+03 1.03299e+03 1.39149e+03 8.19684e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33179e+04 1.20747e+05 -6.88371e+03 -9.44095e+05 5.13562e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32723e+05 1.43170e+05 -6.89554e+05 -8.35361e+05 2.97072e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97220e+02 -9.63191e+01 3.11983e-06
DD step 91499 vol min/aver 0.949 load imb.: force 1.9% pme mesh/force 0.862
Step Time
91500 183.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.92693e+02 1.71908e+03 1.01671e+03 1.24193e+03 8.93395e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33214e+04 1.23248e+05 -6.89617e+03 -9.48067e+05 5.07624e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34196e+05 1.43746e+05 -6.90451e+05 -8.35348e+05 2.98268e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97934e+02 1.83370e+02 3.68450e-06
DD step 91999 vol min/aver 0.941 load imb.: force 0.6% pme mesh/force 0.873
Step Time
92000 184.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.28537e+02 1.67428e+03 1.01585e+03 1.29725e+03 8.49592e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32769e+04 1.21815e+05 -6.90141e+03 -9.47630e+05 5.17568e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35252e+05 1.42702e+05 -6.92551e+05 -8.35367e+05 2.96101e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98234e+02 -6.52015e+01 3.02303e-06
DD step 92499 vol min/aver 0.948 load imb.: force 1.1% pme mesh/force 0.866
Step Time
92500 185.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.64619e+02 1.67868e+03 1.01846e+03 1.29405e+03 8.32032e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33001e+04 1.21757e+05 -6.89365e+03 -9.45832e+05 5.06652e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33514e+05 1.43137e+05 -6.90377e+05 -8.35353e+05 2.97005e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97789e+02 2.65123e+01 2.95220e-06
DD step 92999 vol min/aver 0.939 load imb.: force 3.1% pme mesh/force 0.876
Step Time
93000 186.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.56894e+02 1.79448e+03 1.01749e+03 1.31204e+03 8.41217e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33412e+04 1.20380e+05 -6.86108e+03 -9.43866e+05 5.13749e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32829e+05 1.42983e+05 -6.89846e+05 -8.35354e+05 2.96686e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95927e+02 -1.74595e+02 2.80955e-06
DD step 93499 vol min/aver 0.941 load imb.: force 1.6% pme mesh/force 0.865
Step Time
93500 187.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.75280e+02 1.72452e+03 1.01638e+03 1.31839e+03 8.28184e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33203e+04 1.21307e+05 -6.86706e+03 -9.45019e+05 5.16227e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33074e+05 1.43159e+05 -6.89916e+05 -8.35365e+05 2.97050e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96268e+02 -9.73407e+01 2.88037e-06
DD step 93999 vol min/aver 0.929 load imb.: force 1.7% pme mesh/force 0.865
Step Time
94000 188.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.54718e+02 1.83015e+03 1.00528e+03 1.37132e+03 8.54861e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33579e+04 1.21227e+05 -6.86788e+03 -9.43923e+05 5.11627e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31990e+05 1.43172e+05 -6.88818e+05 -8.35353e+05 2.97076e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96315e+02 -7.76365e+01 3.14335e-06
DD step 94499 vol min/aver 0.935 load imb.: force 2.1% pme mesh/force 0.873
Step Time
94500 189.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.52675e+02 1.70392e+03 1.02300e+03 1.30830e+03 8.47023e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33232e+04 1.23457e+05 -6.88506e+03 -9.46785e+05 5.13192e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32670e+05 1.44789e+05 -6.87880e+05 -8.35348e+05 3.00433e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97297e+02 1.89119e+02 2.99090e-06
DD step 94999 vol min/aver 0.938 load imb.: force 2.8% pme mesh/force 0.871
Step Time
95000 190.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.87086e+02 1.78909e+03 1.04768e+03 1.41691e+03 8.68203e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32748e+04 1.22899e+05 -6.88090e+03 -9.46105e+05 5.02148e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32432e+05 1.43746e+05 -6.88686e+05 -8.35353e+05 2.98268e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97059e+02 1.27339e+02 2.86734e-06
DD step 95499 vol min/aver 0.924 load imb.: force 1.5% pme mesh/force 0.865
Step Time
95500 191.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.85674e+02 1.72628e+03 1.03590e+03 1.34253e+03 8.30095e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33099e+04 1.22236e+05 -6.86044e+03 -9.45113e+05 4.97156e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32255e+05 1.43683e+05 -6.88572e+05 -8.35348e+05 2.98137e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95891e+02 1.63814e+01 2.98338e-06
DD step 95999 vol min/aver 0.940 load imb.: force 1.1% pme mesh/force 0.869
Step Time
96000 192.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.12072e+02 1.65655e+03 1.04023e+03 1.37018e+03 8.43023e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32830e+04 1.21948e+05 -6.86698e+03 -9.45277e+05 5.14237e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32615e+05 1.44016e+05 -6.88599e+05 -8.35369e+05 2.98828e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96264e+02 -2.20035e+01 2.99319e-06
DD step 96499 vol min/aver 0.944 load imb.: force 1.8% pme mesh/force 0.862
Step Time
96500 193.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.27724e+02 1.74846e+03 1.00790e+03 1.32535e+03 8.36361e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33826e+04 1.21396e+05 -6.88535e+03 -9.44234e+05 5.11293e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32247e+05 1.44114e+05 -6.88133e+05 -8.35352e+05 2.99031e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97314e+02 -2.00139e+00 3.29379e-06
DD step 96999 vol min/aver 0.952 load imb.: force 1.2% pme mesh/force 0.869
Step Time
97000 194.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.18784e+02 1.75210e+03 1.02967e+03 1.33850e+03 8.16046e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34318e+04 1.21955e+05 -6.88408e+03 -9.46091e+05 5.08767e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33610e+05 1.43329e+05 -6.90281e+05 -8.35337e+05 2.97403e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97241e+02 -3.34156e+01 3.22379e-06
DD step 97499 vol min/aver 0.946 load imb.: force 2.3% pme mesh/force 0.852
Step Time
97500 195.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.57110e+02 1.75477e+03 9.96787e+02 1.31628e+03 8.24498e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32587e+04 1.21367e+05 -6.87410e+03 -9.45967e+05 5.01129e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33971e+05 1.43929e+05 -6.90042e+05 -8.35354e+05 2.98648e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96670e+02 -1.09509e+02 2.83279e-06
DD step 97999 vol min/aver 0.951 load imb.: force 1.0% pme mesh/force 0.867
Step Time
98000 196.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.23858e+02 1.75991e+03 1.00759e+03 1.26660e+03 8.47003e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33590e+04 1.20681e+05 -6.86972e+03 -9.43118e+05 5.01472e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31946e+05 1.43264e+05 -6.88682e+05 -8.35361e+05 2.97269e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96420e+02 -4.66819e+01 2.60539e-06
DD step 98499 vol min/aver 0.946 load imb.: force 1.1% pme mesh/force 0.867
Step Time
98500 197.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.80868e+02 1.55208e+03 1.04414e+03 1.34813e+03 8.42046e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31488e+04 1.23652e+05 -6.87280e+03 -9.48118e+05 5.13860e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33782e+05 1.43118e+05 -6.90665e+05 -8.35342e+05 2.96964e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96596e+02 1.07312e+02 3.40965e-06
DD step 98999 vol min/aver 0.926 load imb.: force 3.6% pme mesh/force 0.838
step 99000 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 18 domains: av 3203 stddev 58 min 3167 max 3316
Step Time
99000 198.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.35430e+02 1.75443e+03 1.06436e+03 1.33933e+03 8.17705e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33445e+04 1.21605e+05 -6.85416e+03 -9.46626e+05 5.06808e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34440e+05 1.43098e+05 -6.91341e+05 -8.35343e+05 2.96924e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95532e+02 -1.29338e+02 2.66476e-06
DD step 99499 load imb.: force 6.5% pme mesh/force 0.860
Step Time
99500 199.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.17969e+02 1.82342e+03 1.04340e+03 1.32194e+03 8.20514e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34684e+04 1.21943e+05 -6.87872e+03 -9.46776e+05 5.10470e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34148e+05 1.43837e+05 -6.90311e+05 -8.35338e+05 2.98458e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96935e+02 -1.84283e+01 2.69640e-06
DD step 99999 load imb.: force 5.1% pme mesh/force 0.858
Step Time
100000 200.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.58345e+02 1.64280e+03 1.03507e+03 1.36414e+03 8.20074e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32942e+04 1.20522e+05 -6.89155e+03 -9.46045e+05 5.04758e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34941e+05 1.43151e+05 -6.91789e+05 -8.35343e+05 2.97034e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97669e+02 -2.07124e+02 2.59123e-06
DD step 100499 load imb.: force 5.1% pme mesh/force 0.854
Step Time
100500 201.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.22275e+02 1.61124e+03 1.02222e+03 1.32006e+03 8.89461e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31954e+04 1.21928e+05 -6.87390e+03 -9.45880e+05 5.01033e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33446e+05 1.43061e+05 -6.90384e+05 -8.35347e+05 2.96848e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96659e+02 3.54240e+01 2.77484e-06
DD step 100999 load imb.: force 4.8% pme mesh/force 0.851
Step Time
101000 202.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.53857e+02 1.74254e+03 1.05272e+03 1.32710e+03 8.18580e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32717e+04 1.21854e+05 -6.85327e+03 -9.45404e+05 5.16505e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32815e+05 1.43786e+05 -6.89029e+05 -8.35350e+05 2.98351e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95482e+02 -7.65381e+01 2.85517e-06
DD step 101499 load imb.: force 5.2% pme mesh/force 0.859
Step Time
101500 203.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.79313e+02 1.75141e+03 1.03101e+03 1.33211e+03 8.41909e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33092e+04 1.21990e+05 -6.86662e+03 -9.45643e+05 5.13507e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32858e+05 1.45538e+05 -6.87320e+05 -8.35346e+05 3.01987e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96243e+02 1.61993e+01 2.59419e-06
DD step 101999 load imb.: force 5.9% pme mesh/force 0.867
Step Time
102000 204.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.48122e+02 1.68636e+03 1.04804e+03 1.33180e+03 8.75446e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33152e+04 1.21405e+05 -6.88452e+03 -9.45117e+05 5.07045e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33151e+05 1.42698e+05 -6.90453e+05 -8.35348e+05 2.96094e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97266e+02 -2.95269e+01 2.88284e-06
DD step 102499 load imb.: force 6.0% pme mesh/force 0.877
Step Time
102500 205.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.84917e+02 1.79673e+03 1.02687e+03 1.30180e+03 8.60919e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32584e+04 1.22611e+05 -6.89877e+03 -9.47017e+05 5.00260e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33789e+05 1.44400e+05 -6.89390e+05 -8.35344e+05 2.99625e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98083e+02 1.03617e+02 2.96162e-06
DD step 102999 load imb.: force 4.1% pme mesh/force 0.860
Step Time
103000 206.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.20444e+02 1.73714e+03 1.02295e+03 1.32921e+03 8.75644e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34913e+04 1.21085e+05 -6.88160e+03 -9.45198e+05 5.06087e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33640e+05 1.42418e+05 -6.91222e+05 -8.35337e+05 2.95513e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97099e+02 -2.23755e+01 2.55712e-06
DD step 103499 load imb.: force 6.3% pme mesh/force 0.871
Step Time
103500 207.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.18118e+02 1.59473e+03 1.05524e+03 1.32387e+03 8.19076e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33369e+04 1.22731e+05 -6.87802e+03 -9.47936e+05 5.05269e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34756e+05 1.43329e+05 -6.91427e+05 -8.35349e+05 2.97403e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96895e+02 1.95316e+01 3.01294e-06
DD step 103999 load imb.: force 4.2% pme mesh/force 0.866
Step Time
104000 208.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.04914e+02 1.68434e+03 1.04234e+03 1.28519e+03 8.53870e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33433e+04 1.21091e+05 -6.88965e+03 -9.45423e+05 5.00718e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33787e+05 1.43259e+05 -6.90528e+05 -8.35350e+05 2.97257e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97560e+02 -7.27416e+01 3.13950e-06
DD step 104499 load imb.: force 5.2% pme mesh/force 0.855
Step Time
104500 209.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.48411e+02 1.72541e+03 1.02179e+03 1.35944e+03 8.28012e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32966e+04 1.21848e+05 -6.90423e+03 -9.44755e+05 4.95611e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32469e+05 1.44728e+05 -6.87741e+05 -8.35350e+05 3.00305e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98396e+02 1.19878e+02 3.82875e-06
DD step 104999 load imb.: force 4.9% pme mesh/force 0.859
Step Time
105000 210.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.65430e+02 1.83586e+03 1.03061e+03 1.30127e+03 8.33642e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33459e+04 1.21072e+05 -6.86225e+03 -9.43983e+05 5.12292e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32230e+05 1.44383e+05 -6.87846e+05 -8.35345e+05 2.99590e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95994e+02 -8.47618e+01 2.83784e-06
DD step 105499 load imb.: force 6.1% pme mesh/force 0.869
Step Time
105500 211.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.97985e+02 1.72803e+03 1.07942e+03 1.43806e+03 8.64380e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33484e+04 1.21125e+05 -6.83416e+03 -9.42173e+05 5.16492e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.30158e+05 1.43808e+05 -6.86350e+05 -8.35323e+05 2.98398e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94395e+02 -4.26513e+01 2.90647e-06
DD step 105999 load imb.: force 5.2% pme mesh/force 0.858
Step Time
106000 212.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.65362e+02 1.68482e+03 1.03615e+03 1.34048e+03 8.23072e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32982e+04 1.20930e+05 -6.86295e+03 -9.43959e+05 5.05562e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32485e+05 1.44298e+05 -6.88187e+05 -8.35354e+05 2.99413e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96034e+02 -1.19212e+02 2.99092e-06
DD step 106499 load imb.: force 5.0% pme mesh/force 0.868
Step Time
106500 213.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.42319e+02 1.61205e+03 1.03768e+03 1.32730e+03 8.67508e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33522e+04 1.23339e+05 -6.89500e+03 -9.48763e+05 4.97015e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35015e+05 1.43575e+05 -6.91439e+05 -8.35334e+05 2.97914e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97867e+02 1.18848e+02 3.09675e-06
DD step 106999 load imb.: force 5.7% pme mesh/force 0.861
Step Time
107000 214.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.36350e+02 1.61549e+03 1.04767e+03 1.35985e+03 8.69677e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33456e+04 1.21350e+05 -6.90432e+03 -9.45612e+05 5.00149e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33782e+05 1.43702e+05 -6.90080e+05 -8.35342e+05 2.98177e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98401e+02 8.49760e+00 3.71479e-06
DD step 107499 load imb.: force 6.3% pme mesh/force 0.869
Step Time
107500 215.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.88442e+02 1.70924e+03 1.03538e+03 1.36401e+03 8.10257e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31895e+04 1.22456e+05 -6.88291e+03 -9.46837e+05 5.00439e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33742e+05 1.43471e+05 -6.90271e+05 -8.35352e+05 2.97697e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97174e+02 -3.46354e+01 2.93700e-06
DD step 107999 load imb.: force 4.4% pme mesh/force 0.872
Step Time
108000 216.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.29654e+02 1.69078e+03 1.03695e+03 1.39546e+03 8.13111e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33974e+04 1.21880e+05 -6.87764e+03 -9.44892e+05 5.11719e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32405e+05 1.44580e+05 -6.87825e+05 -8.35353e+05 2.99999e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96873e+02 5.04516e+01 2.95598e-06
DD step 108499 load imb.: force 4.0% pme mesh/force 0.858
Step Time
108500 217.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.19340e+02 1.83211e+03 1.04692e+03 1.34007e+03 8.32082e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33400e+04 1.22743e+05 -6.88780e+03 -9.45423e+05 5.18842e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31849e+05 1.44318e+05 -6.87531e+05 -8.35342e+05 2.99455e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97454e+02 1.07987e+02 2.74336e-06
DD step 108999 load imb.: force 4.7% pme mesh/force 0.856
Step Time
109000 218.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.95850e+02 1.70865e+03 1.03524e+03 1.28953e+03 8.68717e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33563e+04 1.21112e+05 -6.87916e+03 -9.44590e+05 5.18192e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32834e+05 1.43401e+05 -6.89433e+05 -8.35356e+05 2.97553e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96960e+02 -4.76687e+01 2.96159e-06
DD step 109499 load imb.: force 4.7% pme mesh/force 0.859
Step Time
109500 219.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.91936e+02 1.65713e+03 1.03553e+03 1.30090e+03 8.48077e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32978e+04 1.19982e+05 -6.86389e+03 -9.44843e+05 5.00336e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34386e+05 1.42308e+05 -6.92078e+05 -8.35340e+05 2.95285e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96087e+02 -3.27635e+02 2.76665e-06
DD step 109999 load imb.: force 4.5% pme mesh/force 0.861
Step Time
110000 220.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.46400e+02 1.75201e+03 1.05697e+03 1.36211e+03 8.26764e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33349e+04 1.21162e+05 -6.87671e+03 -9.44339e+05 5.11597e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32428e+05 1.44237e+05 -6.88191e+05 -8.35338e+05 2.99288e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96820e+02 -7.10184e+00 3.03268e-06
DD step 110499 load imb.: force 6.2% pme mesh/force 0.864
Step Time
110500 221.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.28887e+02 1.67872e+03 1.01271e+03 1.29457e+03 8.75915e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31970e+04 1.20774e+05 -6.86760e+03 -9.42710e+05 5.20250e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31108e+05 1.44158e+05 -6.86949e+05 -8.35340e+05 2.99124e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96299e+02 -6.01538e+01 2.72864e-06
DD step 110999 load imb.: force 3.3% pme mesh/force 0.854
Step Time
111000 222.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.78541e+02 1.70530e+03 1.06503e+03 1.30479e+03 8.42491e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33531e+04 1.22579e+05 -6.86591e+03 -9.45228e+05 5.14321e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31928e+05 1.44599e+05 -6.87330e+05 -8.35354e+05 3.00038e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96203e+02 4.57125e+01 3.40628e-06
DD step 111499 load imb.: force 5.1% pme mesh/force 0.866
Step Time
111500 223.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.72269e+02 1.68788e+03 1.05109e+03 1.34602e+03 8.54035e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33731e+04 1.22455e+05 -6.86547e+03 -9.46113e+05 5.07261e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33112e+05 1.43504e+05 -6.89609e+05 -8.35351e+05 2.97765e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96178e+02 2.31366e+01 2.59005e-06
DD step 111999 load imb.: force 6.9% pme mesh/force 0.865
Step Time
112000 224.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.25092e+02 1.75954e+03 1.04326e+03 1.33898e+03 8.54777e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32837e+04 1.20459e+05 -6.85550e+03 -9.43619e+05 5.08416e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32494e+05 1.42704e+05 -6.89789e+05 -8.35351e+05 2.96106e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95609e+02 -1.17617e+02 3.19300e-06
DD step 112499 load imb.: force 5.2% pme mesh/force 0.846
Step Time
112500 225.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.78992e+02 1.63551e+03 1.05722e+03 1.33386e+03 8.22136e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32913e+04 1.24165e+05 -6.88671e+03 -9.47930e+05 5.23289e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32982e+05 1.43477e+05 -6.89505e+05 -8.35329e+05 2.97710e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97392e+02 2.03311e+02 2.66228e-06
DD step 112999 load imb.: force 5.2% pme mesh/force 0.857
Step Time
113000 226.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.05625e+02 1.66115e+03 1.05193e+03 1.36463e+03 8.59137e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33558e+04 1.22398e+05 -6.87426e+03 -9.45730e+05 5.06444e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32655e+05 1.44362e+05 -6.88293e+05 -8.35352e+05 2.99547e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96680e+02 8.53544e+01 2.84534e-06
DD step 113499 load imb.: force 5.2% pme mesh/force 0.870
Step Time
113500 227.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.28413e+02 1.69231e+03 1.02782e+03 1.33931e+03 8.57800e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31856e+04 1.21670e+05 -6.86787e+03 -9.44933e+05 4.96363e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32607e+05 1.43822e+05 -6.88785e+05 -8.35347e+05 2.98426e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96314e+02 -3.36351e+00 2.46774e-06
DD step 113999 load imb.: force 5.6% pme mesh/force 0.866
Step Time
114000 228.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.04553e+02 1.71182e+03 1.03788e+03 1.34785e+03 8.14945e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33099e+04 1.20926e+05 -6.87223e+03 -9.45188e+05 5.15346e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33574e+05 1.43550e+05 -6.90023e+05 -8.35359e+05 2.97863e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96563e+02 -1.68423e+02 3.02309e-06
DD step 114499 load imb.: force 4.5% pme mesh/force 0.862
Step Time
114500 229.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.42118e+02 1.69184e+03 1.06730e+03 1.29827e+03 8.33306e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32660e+04 1.21727e+05 -6.90100e+03 -9.44876e+05 5.17031e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32413e+05 1.43375e+05 -6.89038e+05 -8.35347e+05 2.97499e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98211e+02 -1.44989e+01 2.95289e-06
DD step 114999 load imb.: force 5.7% pme mesh/force 0.875
Step Time
115000 230.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.09667e+02 1.69651e+03 1.03692e+03 1.30577e+03 8.56307e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32319e+04 1.21588e+05 -6.88001e+03 -9.45966e+05 4.95579e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33829e+05 1.43034e+05 -6.90794e+05 -8.35348e+05 2.96791e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97008e+02 -4.81251e+01 3.34745e-06
DD step 115499 load imb.: force 5.0% pme mesh/force 0.850
Step Time
115500 231.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.96125e+02 1.67740e+03 1.06483e+03 1.31738e+03 8.76529e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31738e+04 1.20322e+05 -6.84489e+03 -9.43217e+05 5.19559e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31985e+05 1.43700e+05 -6.88285e+05 -8.35348e+05 2.98173e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95005e+02 -1.27818e+02 3.04611e-06
DD step 115999 load imb.: force 4.9% pme mesh/force 0.862
Step Time
116000 232.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.19578e+02 1.68430e+03 1.06374e+03 1.34356e+03 8.14810e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33445e+04 1.23484e+05 -6.87243e+03 -9.46719e+05 5.11624e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32509e+05 1.44661e+05 -6.87849e+05 -8.35338e+05 3.00166e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96575e+02 1.55060e+02 3.58305e-06
DD step 116499 load imb.: force 5.1% pme mesh/force 0.856
Step Time
116500 233.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.89941e+02 1.63923e+03 1.05748e+03 1.36665e+03 8.19341e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32849e+04 1.21382e+05 -6.89203e+03 -9.45403e+05 5.09208e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33534e+05 1.43998e+05 -6.89536e+05 -8.35352e+05 2.98790e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97697e+02 -4.60107e+01 2.97450e-06
DD step 116999 load imb.: force 4.5% pme mesh/force 0.860
Step Time
117000 234.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.31751e+02 1.74295e+03 1.06086e+03 1.36281e+03 8.53444e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33383e+04 1.22321e+05 -6.88233e+03 -9.46739e+05 5.13421e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33652e+05 1.45184e+05 -6.88468e+05 -8.35361e+05 3.01253e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97141e+02 3.46288e+01 3.33322e-06
DD step 117499 load imb.: force 5.2% pme mesh/force 0.874
Step Time
117500 235.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.87708e+02 1.66995e+03 1.04132e+03 1.36528e+03 8.10990e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32353e+04 1.22311e+05 -6.86225e+03 -9.46824e+05 5.14029e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33695e+05 1.43697e+05 -6.89998e+05 -8.35350e+05 2.98166e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95993e+02 -1.34545e+01 2.94619e-06
DD step 117999 load imb.: force 5.6% pme mesh/force 0.863
Step Time
118000 236.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.08617e+02 1.70093e+03 1.05214e+03 1.32200e+03 7.96351e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32777e+04 1.21909e+05 -6.86938e+03 -9.46606e+05 5.07085e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34093e+05 1.43129e+05 -6.90965e+05 -8.35338e+05 2.96988e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96401e+02 -7.67915e+01 2.53001e-06
DD step 118499 load imb.: force 4.9% pme mesh/force 0.872
Step Time
118500 237.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.33833e+02 1.69768e+03 1.03792e+03 1.31924e+03 8.40797e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32568e+04 1.21932e+05 -6.88295e+03 -9.46356e+05 5.21138e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33724e+05 1.43558e+05 -6.90165e+05 -8.35333e+05 2.97879e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97177e+02 3.97453e+01 2.98101e-06
DD step 118999 load imb.: force 5.6% pme mesh/force 0.877
Step Time
119000 238.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.92608e+02 1.64956e+03 1.05193e+03 1.35844e+03 8.44267e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33454e+04 1.20398e+05 -6.86431e+03 -9.42739e+05 5.01317e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31741e+05 1.44116e+05 -6.87624e+05 -8.35346e+05 2.99036e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96111e+02 -1.38313e+02 3.37750e-06
DD step 119499 load imb.: force 6.7% pme mesh/force 0.873
Step Time
119500 239.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.41030e+02 1.69907e+03 1.03422e+03 1.35207e+03 8.61325e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33134e+04 1.22373e+05 -6.86690e+03 -9.45163e+05 5.24298e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31939e+05 1.43672e+05 -6.88267e+05 -8.35324e+05 2.98115e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96259e+02 1.37654e+02 3.65242e-06
DD step 119999 load imb.: force 5.0% pme mesh/force 0.869
Step Time
120000 240.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.51501e+02 1.75812e+03 1.04047e+03 1.34404e+03 8.05038e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32497e+04 1.21385e+05 -6.86945e+03 -9.43800e+05 5.10749e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31728e+05 1.42650e+05 -6.89077e+05 -8.35327e+05 2.95995e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96405e+02 -7.58299e+01 2.72939e-06
DD step 120499 load imb.: force 5.2% pme mesh/force 0.858
Step Time
120500 241.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.44409e+02 1.66389e+03 1.03885e+03 1.32202e+03 8.45251e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32994e+04 1.21417e+05 -6.88202e+03 -9.46141e+05 5.02445e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34167e+05 1.43092e+05 -6.91075e+05 -8.35334e+05 2.96912e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97123e+02 -5.40049e+01 2.54396e-06
DD step 120999 load imb.: force 3.8% pme mesh/force 0.858
Step Time
121000 242.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.21101e+02 1.66361e+03 1.06626e+03 1.31792e+03 8.07117e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32673e+04 1.21999e+05 -6.89132e+03 -9.46384e+05 5.11571e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33751e+05 1.42812e+05 -6.90940e+05 -8.35334e+05 2.96329e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97656e+02 -3.82003e+01 3.70596e-06
DD step 121499 load imb.: force 4.8% pme mesh/force 0.859
Step Time
121500 243.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.65208e+02 1.77623e+03 1.03676e+03 1.27728e+03 8.74932e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32840e+04 1.21423e+05 -6.89155e+03 -9.44488e+05 5.15789e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32353e+05 1.43980e+05 -6.88373e+05 -8.35336e+05 2.98753e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97669e+02 4.72315e+01 3.08071e-06
DD step 121999 load imb.: force 4.7% pme mesh/force 0.848
Step Time
122000 244.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.76317e+02 1.66118e+03 1.06741e+03 1.36114e+03 8.14616e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32026e+04 1.22192e+05 -6.87477e+03 -9.44481e+05 5.20273e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31384e+05 1.43576e+05 -6.87808e+05 -8.35340e+05 2.97914e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96709e+02 6.81839e+01 3.27136e-06
DD step 122499 load imb.: force 4.9% pme mesh/force 0.850
Step Time
122500 245.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.36513e+02 1.67855e+03 1.04398e+03 1.32339e+03 8.82034e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33607e+04 1.22502e+05 -6.85741e+03 -9.45027e+05 5.08282e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31996e+05 1.43321e+05 -6.88675e+05 -8.35355e+05 2.97386e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95718e+02 1.02638e+02 3.28611e-06
DD step 122999 load imb.: force 6.4% pme mesh/force 0.862
Step Time
123000 246.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.60611e+02 1.77546e+03 1.02427e+03 1.32126e+03 8.42745e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31530e+04 1.22428e+05 -6.86081e+03 -9.46508e+05 5.12693e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33143e+05 1.44664e+05 -6.88478e+05 -8.35333e+05 3.00174e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95912e+02 -5.54219e+00 2.85047e-06
DD step 123499 load imb.: force 5.4% pme mesh/force 0.858
Step Time
123500 247.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.64166e+02 1.66662e+03 1.02378e+03 1.29550e+03 8.76894e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32341e+04 1.23159e+05 -6.89256e+03 -9.48516e+05 5.09079e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34766e+05 1.43305e+05 -6.91461e+05 -8.35342e+05 2.97353e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97727e+02 1.60306e+02 3.02655e-06
DD step 123999 load imb.: force 5.2% pme mesh/force 0.862
Step Time
124000 248.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.50899e+02 1.73192e+03 1.06154e+03 1.36474e+03 8.31423e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31924e+04 1.22625e+05 -6.87067e+03 -9.47710e+05 5.19699e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34210e+05 1.42659e+05 -6.91551e+05 -8.35326e+05 2.96014e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96474e+02 3.28177e+00 2.82226e-06
DD step 124499 load imb.: force 5.3% pme mesh/force 0.865
Step Time
124500 249.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.35736e+02 1.67208e+03 1.00575e+03 1.27304e+03 8.72106e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31574e+04 1.21323e+05 -6.88331e+03 -9.45870e+05 5.14496e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33884e+05 1.43404e+05 -6.90480e+05 -8.35343e+05 2.97558e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97197e+02 -3.55508e+01 3.43720e-06
DD step 124999 load imb.: force 5.6% pme mesh/force 0.870
step 125000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.1 %.
Step Time
125000 250.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.11610e+02 1.74690e+03 1.03302e+03 1.34578e+03 8.27796e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33242e+04 1.19566e+05 -6.87200e+03 -9.43275e+05 5.09285e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33047e+05 1.43834e+05 -6.89213e+05 -8.35358e+05 2.98450e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96551e+02 -2.06605e+02 2.96385e-06
DD step 125499 vol min/aver 0.930 load imb.: force 1.4% pme mesh/force 0.863
Step Time
125500 251.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.20773e+02 1.69477e+03 1.03430e+03 1.30554e+03 8.40033e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31619e+04 1.21462e+05 -6.88207e+03 -9.45172e+05 5.08232e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33076e+05 1.43478e+05 -6.89598e+05 -8.35353e+05 2.97712e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97126e+02 -3.44269e+01 3.07741e-06
DD step 125999 vol min/aver 0.932 load imb.: force 0.9% pme mesh/force 0.869
Step Time
126000 252.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.97800e+02 1.68425e+03 1.04137e+03 1.34987e+03 8.45506e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32605e+04 1.20888e+05 -6.89342e+03 -9.44476e+05 5.01545e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33008e+05 1.42960e+05 -6.90048e+05 -8.35339e+05 2.96638e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97776e+02 -1.09762e+02 2.76395e-06
DD step 126499 vol min/aver 0.933 load imb.: force 3.0% pme mesh/force 0.871
Step Time
126500 253.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.23082e+02 1.70179e+03 1.02250e+03 1.23552e+03 8.36858e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33109e+04 1.21780e+05 -6.87954e+03 -9.45238e+05 5.14531e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32884e+05 1.42857e+05 -6.90026e+05 -8.35332e+05 2.96425e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96982e+02 2.61606e+01 2.85992e-06
DD step 126999 vol min/aver 0.946 load imb.: force 1.4% pme mesh/force 0.868
Step Time
127000 254.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.62821e+02 1.72571e+03 1.03418e+03 1.30338e+03 8.43802e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32659e+04 1.21935e+05 -6.86786e+03 -9.45434e+05 5.03490e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32828e+05 1.43505e+05 -6.89323e+05 -8.35346e+05 2.97768e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96314e+02 -8.75893e+01 3.54849e-06
DD step 127499 vol min/aver 0.947 load imb.: force 1.9% pme mesh/force 0.868
Step Time
127500 255.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17014e+02 1.80987e+03 1.02479e+03 1.30988e+03 8.83177e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33549e+04 1.22472e+05 -6.87766e+03 -9.45930e+05 5.05754e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32788e+05 1.43151e+05 -6.89638e+05 -8.35335e+05 2.97033e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96874e+02 1.17811e+02 2.85579e-06
DD step 127999 vol min/aver 0.940 load imb.: force 1.5% pme mesh/force 0.870
Step Time
128000 256.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.34146e+02 1.69063e+03 1.03514e+03 1.32880e+03 8.47020e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31935e+04 1.21697e+05 -6.86211e+03 -9.44382e+05 5.10763e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31997e+05 1.42727e+05 -6.89270e+05 -8.35344e+05 2.96154e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95986e+02 -2.99060e+01 3.43050e-06
DD step 128499 vol min/aver 0.925 load imb.: force 1.4% pme mesh/force 0.868
Step Time
128500 257.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.23163e+02 1.81158e+03 1.02297e+03 1.34851e+03 8.48384e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33539e+04 1.21225e+05 -6.85946e+03 -9.45408e+05 5.10032e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33541e+05 1.44629e+05 -6.88911e+05 -8.35348e+05 3.00101e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95835e+02 -7.76468e+01 3.30455e-06
DD step 128999 vol min/aver 0.943 load imb.: force 1.3% pme mesh/force 0.897
Step Time
129000 258.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.25982e+02 1.73226e+03 1.04676e+03 1.40570e+03 8.39828e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32549e+04 1.21024e+05 -6.86235e+03 -9.43072e+05 5.14351e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31172e+05 1.43978e+05 -6.87193e+05 -8.35346e+05 2.98750e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96000e+02 -5.70204e+01 2.97296e-06
DD step 129499 vol min/aver 0.926 load imb.: force 1.1% pme mesh/force 0.868
Step Time
129500 259.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67738e+02 1.80036e+03 1.01247e+03 1.31284e+03 8.66130e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33876e+04 1.23907e+05 -6.88625e+03 -9.46381e+05 5.01086e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31978e+05 1.43181e+05 -6.88796e+05 -8.35325e+05 2.97097e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97366e+02 3.02748e+02 3.10049e-06
DD step 129999 vol min/aver 0.938 load imb.: force 1.2% pme mesh/force 0.875
Step Time
130000 260.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.99137e+02 1.59724e+03 1.02557e+03 1.33276e+03 8.44510e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32495e+04 1.22863e+05 -6.89379e+03 -9.46195e+05 5.00557e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32770e+05 1.43219e+05 -6.89551e+05 -8.35345e+05 2.97175e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97798e+02 1.58922e+02 3.40743e-06
DD step 130499 vol min/aver 0.933 load imb.: force 1.1% pme mesh/force 0.872
Step Time
130500 261.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.00800e+02 1.67831e+03 1.04850e+03 1.38995e+03 8.35943e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31980e+04 1.23353e+05 -6.87064e+03 -9.46956e+05 5.16846e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32750e+05 1.43946e+05 -6.88804e+05 -8.35340e+05 2.98683e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96472e+02 1.23237e+02 2.56494e-06
DD step 130999 vol min/aver 0.922 load imb.: force 2.5% pme mesh/force 0.849
Step Time
131000 262.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.77620e+02 1.68893e+03 1.01425e+03 1.34747e+03 8.70677e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31983e+04 1.21918e+05 -6.84563e+03 -9.45564e+05 4.96457e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33026e+05 1.44574e+05 -6.88453e+05 -8.35354e+05 2.99985e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95047e+02 -2.16079e+01 2.81045e-06
DD step 131499 vol min/aver 0.940 load imb.: force 1.7% pme mesh/force 0.894
Step Time
131500 263.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.98525e+02 1.73639e+03 1.01190e+03 1.29541e+03 8.26926e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33190e+04 1.22501e+05 -6.86667e+03 -9.45932e+05 5.10067e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32847e+05 1.44076e+05 -6.88772e+05 -8.35332e+05 2.98953e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96246e+02 4.74359e+01 2.63746e-06
DD step 131999 vol min/aver 0.934 load imb.: force 1.1% pme mesh/force 0.866
Step Time
132000 264.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.97677e+02 1.61815e+03 1.02971e+03 1.35100e+03 8.75732e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32840e+04 1.22360e+05 -6.90925e+03 -9.46223e+05 5.10939e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33275e+05 1.43898e+05 -6.89376e+05 -8.35347e+05 2.98585e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98685e+02 1.37853e+02 3.14379e-06
DD step 132499 vol min/aver 0.937 load imb.: force 1.3% pme mesh/force 0.863
Step Time
132500 265.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.03107e+02 1.74863e+03 1.00349e+03 1.30266e+03 8.44168e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32193e+04 1.21923e+05 -6.91354e+03 -9.46411e+05 4.99896e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33920e+05 1.44017e+05 -6.89902e+05 -8.35336e+05 2.98831e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98931e+02 1.06599e+02 3.41874e-06
DD step 132999 vol min/aver 0.930 load imb.: force 1.2% pme mesh/force 0.870
Step Time
133000 266.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.05789e+02 1.75808e+03 1.03036e+03 1.28471e+03 8.48076e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33109e+04 1.22416e+05 -6.85581e+03 -9.44234e+05 5.09191e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31166e+05 1.43531e+05 -6.87635e+05 -8.35333e+05 2.97823e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95626e+02 3.22859e+01 2.95147e-06
DD step 133499 vol min/aver 0.933 load imb.: force 1.5% pme mesh/force 0.873
Step Time
133500 267.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.56338e+02 1.68373e+03 1.04188e+03 1.38926e+03 7.91690e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32860e+04 1.20272e+05 -6.83539e+03 -9.41747e+05 5.12231e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.30711e+05 1.43935e+05 -6.86776e+05 -8.35341e+05 2.98660e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94464e+02 -1.68381e+02 3.02635e-06
DD step 133999 vol min/aver 0.936 load imb.: force 2.2% pme mesh/force 0.861
Step Time
134000 268.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.71008e+02 1.74368e+03 1.03083e+03 1.36702e+03 8.76268e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33733e+04 1.22816e+05 -6.88924e+03 -9.46333e+05 5.10534e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32886e+05 1.44212e+05 -6.88674e+05 -8.35333e+05 2.99235e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97537e+02 2.06495e+02 2.81018e-06
DD step 134499 vol min/aver 0.936 load imb.: force 0.9% pme mesh/force 0.870
Step Time
134500 269.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.33893e+02 1.66333e+03 1.02580e+03 1.31356e+03 8.35870e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32797e+04 1.21520e+05 -6.87653e+03 -9.45705e+05 5.19957e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33470e+05 1.43379e+05 -6.90091e+05 -8.35338e+05 2.97507e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96809e+02 -5.76067e+01 3.42232e-06
DD step 134999 vol min/aver 0.933 load imb.: force 1.5% pme mesh/force 0.867
Step Time
135000 270.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.45133e+02 1.66711e+03 1.02054e+03 1.28970e+03 8.19033e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32493e+04 1.23188e+05 -6.87815e+03 -9.47042e+05 5.07953e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33361e+05 1.42930e+05 -6.90430e+05 -8.35326e+05 2.96576e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96902e+02 7.00250e+01 3.36686e-06
DD step 135499 vol min/aver 0.925 load imb.: force 1.2% pme mesh/force 0.866
Step Time
135500 271.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.16819e+02 1.81461e+03 1.03267e+03 1.35634e+03 8.42462e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32612e+04 1.20856e+05 -6.87068e+03 -9.44683e+05 5.13140e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33064e+05 1.43461e+05 -6.89603e+05 -8.35337e+05 2.97678e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96475e+02 -7.56309e+01 3.07823e-06
DD step 135999 vol min/aver 0.930 load imb.: force 1.7% pme mesh/force 0.863
Step Time
136000 272.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.37047e+02 1.62695e+03 1.06100e+03 1.35937e+03 8.60582e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33218e+04 1.21557e+05 -6.88474e+03 -9.45264e+05 5.14440e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33024e+05 1.42751e+05 -6.90272e+05 -8.35312e+05 2.96204e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97279e+02 8.00945e+00 3.06780e-06
DD step 136499 vol min/aver 0.936 load imb.: force 1.8% pme mesh/force 0.866
Step Time
136500 273.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.08747e+02 1.71826e+03 1.06032e+03 1.34859e+03 8.24959e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33201e+04 1.21086e+05 -6.88455e+03 -9.45154e+05 5.13644e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33475e+05 1.42515e+05 -6.90960e+05 -8.35337e+05 2.95713e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97268e+02 -1.17914e+02 3.34948e-06
DD step 136999 vol min/aver 0.942 load imb.: force 1.3% pme mesh/force 0.868
Step Time
137000 274.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.43777e+02 1.72074e+03 1.06429e+03 1.34684e+03 8.59100e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32562e+04 1.20582e+05 -6.88112e+03 -9.43772e+05 4.99665e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32596e+05 1.43480e+05 -6.89116e+05 -8.35321e+05 2.97716e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97072e+02 -6.94269e+01 2.97206e-06
DD step 137499 vol min/aver 0.937 load imb.: force 0.8% pme mesh/force 0.870
Step Time
137500 275.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.62875e+02 1.63891e+03 1.03810e+03 1.33194e+03 8.45081e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34235e+04 1.21966e+05 -6.88482e+03 -9.45749e+05 5.15809e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33216e+05 1.43895e+05 -6.89321e+05 -8.35339e+05 2.98578e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97284e+02 3.71569e+01 3.84986e-06
DD step 137999 vol min/aver 0.931 load imb.: force 1.6% pme mesh/force 0.866
Step Time
138000 276.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.91819e+02 1.73585e+03 1.03274e+03 1.36394e+03 8.44627e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33168e+04 1.20957e+05 -6.87216e+03 -9.44536e+05 5.03530e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32963e+05 1.43620e+05 -6.89343e+05 -8.35334e+05 2.98008e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96559e+02 -1.26229e+02 2.64310e-06
DD step 138499 vol min/aver 0.916 load imb.: force 1.2% pme mesh/force 0.868
Step Time
138500 277.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.19124e+02 1.69381e+03 1.05107e+03 1.30369e+03 8.78992e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33169e+04 1.23714e+05 -6.90340e+03 -9.48924e+05 5.08969e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34594e+05 1.43695e+05 -6.90899e+05 -8.35330e+05 2.98162e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98348e+02 1.98727e+02 3.29242e-06
DD step 138999 vol min/aver 0.907 load imb.: force 1.7% pme mesh/force 0.868
Step Time
139000 278.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.24474e+02 1.76882e+03 1.05814e+03 1.36039e+03 8.79837e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32882e+04 1.22818e+05 -6.90385e+03 -9.46830e+05 5.00269e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33310e+05 1.44505e+05 -6.88805e+05 -8.35318e+05 2.99842e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98374e+02 1.44857e+02 3.19897e-06
DD step 139499 vol min/aver 0.922 load imb.: force 1.7% pme mesh/force 0.869
Step Time
139500 279.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.09252e+02 1.67050e+03 1.04444e+03 1.34074e+03 8.25981e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32820e+04 1.19803e+05 -6.87026e+03 -9.44138e+05 5.16129e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33634e+05 1.44077e+05 -6.89557e+05 -8.35330e+05 2.98955e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96451e+02 -2.19695e+02 3.12181e-06
DD step 139999 vol min/aver 0.936 load imb.: force 1.7% pme mesh/force 0.869
Step Time
140000 280.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.24947e+02 1.80659e+03 1.04201e+03 1.28272e+03 8.04891e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33171e+04 1.21400e+05 -6.86572e+03 -9.44215e+05 5.09895e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32138e+05 1.43963e+05 -6.88174e+05 -8.35312e+05 2.98719e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96191e+02 -4.94605e+01 3.25702e-06
DD step 140499 vol min/aver 0.909 load imb.: force 2.3% pme mesh/force 0.869
Step Time
140500 281.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.21898e+02 1.75680e+03 1.04970e+03 1.33721e+03 8.16745e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32262e+04 1.23104e+05 -6.88978e+03 -9.46564e+05 5.11279e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32680e+05 1.44780e+05 -6.87901e+05 -8.35322e+05 3.00413e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97568e+02 1.68188e+02 3.20061e-06
DD step 140999 vol min/aver 0.927 load imb.: force 1.6% pme mesh/force 0.868
Step Time
141000 282.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.88575e+02 1.71054e+03 1.03557e+03 1.41617e+03 8.67500e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33296e+04 1.19300e+05 -6.87242e+03 -9.41848e+05 4.99384e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31938e+05 1.44568e+05 -6.87370e+05 -8.35329e+05 2.99974e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96575e+02 -1.88886e+02 2.96540e-06
DD step 141499 vol min/aver 0.916 load imb.: force 1.7% pme mesh/force 0.867
Step Time
141500 283.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.31312e+02 1.71805e+03 1.03395e+03 1.34808e+03 8.49106e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33108e+04 1.22500e+05 -6.85718e+03 -9.46538e+05 5.13693e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33288e+05 1.44436e+05 -6.88852e+05 -8.35311e+05 2.99701e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95704e+02 2.84022e+01 3.27219e-06
DD step 141999 vol min/aver 0.934 load imb.: force 1.2% pme mesh/force 0.874
Step Time
142000 284.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.83522e+02 1.75332e+03 1.02489e+03 1.38380e+03 8.66294e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32538e+04 1.21595e+05 -6.83699e+03 -9.44431e+05 5.17960e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31936e+05 1.44036e+05 -6.87899e+05 -8.35309e+05 2.98871e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94555e+02 -3.27686e+01 3.27461e-06
DD step 142499 vol min/aver 0.948 load imb.: force 3.5% pme mesh/force 0.872
Step Time
142500 285.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.09113e+02 1.66170e+03 1.01893e+03 1.32782e+03 8.23465e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33726e+04 1.23635e+05 -6.86603e+03 -9.47288e+05 5.06633e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33185e+05 1.43674e+05 -6.89510e+05 -8.35325e+05 2.98120e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96210e+02 1.53072e+02 2.65642e-06
DD step 142999 vol min/aver 0.938 load imb.: force 2.8% pme mesh/force 0.874
Step Time
143000 286.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.85182e+02 1.71588e+03 1.04435e+03 1.29981e+03 8.17035e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33116e+04 1.22153e+05 -6.88874e+03 -9.45482e+05 5.22439e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32542e+05 1.44626e+05 -6.87916e+05 -8.35310e+05 3.00095e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97508e+02 7.41573e+01 3.06868e-06
DD step 143499 vol min/aver 0.940 load imb.: force 1.3% pme mesh/force 0.868
Step Time
143500 287.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.79566e+02 1.66515e+03 1.04457e+03 1.30153e+03 8.26489e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32528e+04 1.22573e+05 -6.86191e+03 -9.47279e+05 5.10518e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34099e+05 1.44591e+05 -6.89508e+05 -8.35327e+05 3.00021e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95974e+02 -1.31180e+01 3.33228e-06
DD step 143999 vol min/aver 0.949 load imb.: force 1.3% pme mesh/force 0.865
Step Time
144000 288.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.81282e+02 1.57178e+03 1.05036e+03 1.34568e+03 8.04993e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32854e+04 1.22921e+05 -6.87141e+03 -9.47140e+05 5.09149e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33731e+05 1.43509e+05 -6.90222e+05 -8.35308e+05 2.97777e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96517e+02 6.49461e+00 2.76080e-06
DD step 144499 vol min/aver 0.927 load imb.: force 2.0% pme mesh/force 0.870
Step Time
144500 289.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.33905e+02 1.62651e+03 1.01302e+03 1.29901e+03 8.63800e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31876e+04 1.21621e+05 -6.88960e+03 -9.45852e+05 4.98522e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33687e+05 1.43669e+05 -6.90018e+05 -8.35305e+05 2.98109e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97557e+02 5.33392e+00 3.13540e-06
DD step 144999 vol min/aver 0.935 load imb.: force 1.3% pme mesh/force 0.866
Step Time
145000 290.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.89592e+02 1.77057e+03 1.04771e+03 1.30110e+03 8.48071e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32819e+04 1.21907e+05 -6.89445e+03 -9.46669e+05 5.08294e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34098e+05 1.44750e+05 -6.89349e+05 -8.35318e+05 3.00351e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97835e+02 3.30005e+01 3.39297e-06
DD step 145499 vol min/aver 0.950 load imb.: force 1.2% pme mesh/force 0.867
Step Time
145500 291.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.07535e+02 1.68695e+03 1.03982e+03 1.38129e+03 8.41266e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33492e+04 1.20860e+05 -6.87925e+03 -9.44933e+05 5.15571e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33389e+05 1.44231e+05 -6.89157e+05 -8.35303e+05 2.99275e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96965e+02 -9.77469e+01 2.76257e-06
DD step 145999 vol min/aver 0.947 load imb.: force 1.1% pme mesh/force 0.868
Step Time
146000 292.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.02770e+02 1.74657e+03 1.04191e+03 1.35672e+03 8.35374e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33221e+04 1.22375e+05 -6.88564e+03 -9.45637e+05 5.06309e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32623e+05 1.45527e+05 -6.87097e+05 -8.35324e+05 3.01963e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97331e+02 1.25284e+02 3.23667e-06
DD step 146499 vol min/aver 0.948 load imb.: force 1.0% pme mesh/force 0.867
Step Time
146500 293.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.99330e+02 1.67909e+03 1.04090e+03 1.35513e+03 8.46807e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33587e+04 1.20844e+05 -6.87418e+03 -9.44593e+05 5.00363e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33256e+05 1.43540e+05 -6.89716e+05 -8.35319e+05 2.97842e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96675e+02 -9.38526e+01 2.93327e-06
DD step 146999 vol min/aver 0.942 load imb.: force 1.0% pme mesh/force 0.865
Step Time
147000 294.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10064e+02 1.62120e+03 1.03487e+03 1.30032e+03 8.32791e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32209e+04 1.22962e+05 -6.88638e+03 -9.47404e+05 5.06664e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33884e+05 1.43818e+05 -6.90066e+05 -8.35321e+05 2.98417e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97373e+02 4.87883e+01 2.47399e-06
DD step 147499 vol min/aver 0.931 load imb.: force 1.5% pme mesh/force 0.865
Step Time
147500 295.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.93738e+02 1.66037e+03 1.02973e+03 1.28156e+03 8.40570e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31775e+04 1.21904e+05 -6.85978e+03 -9.46860e+05 5.16466e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34323e+05 1.42246e+05 -6.92076e+05 -8.35321e+05 2.95156e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95853e+02 -1.25694e+02 2.80154e-06
DD step 147999 vol min/aver 0.947 load imb.: force 1.2% pme mesh/force 0.861
Step Time
148000 296.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.03440e+02 1.72371e+03 1.04923e+03 1.30956e+03 8.71659e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32835e+04 1.22272e+05 -6.86926e+03 -9.46053e+05 5.09588e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33080e+05 1.43303e+05 -6.89778e+05 -8.35308e+05 2.97349e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96394e+02 5.53499e+01 3.13960e-06
DD step 148499 vol min/aver 0.953 load imb.: force 1.4% pme mesh/force 0.866
Step Time
148500 297.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.26542e+02 1.59119e+03 1.01479e+03 1.36312e+03 8.14216e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32658e+04 1.21840e+05 -6.90094e+03 -9.47559e+05 5.11638e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35159e+05 1.43393e+05 -6.91766e+05 -8.35318e+05 2.97537e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98207e+02 -3.73106e+01 2.58067e-06
DD step 148999 vol min/aver 0.942 load imb.: force 1.5% pme mesh/force 0.867
Step Time
149000 298.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.49404e+02 1.74850e+03 1.03895e+03 1.35046e+03 8.57141e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33596e+04 1.21047e+05 -6.87188e+03 -9.44496e+05 5.10382e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32733e+05 1.43807e+05 -6.88926e+05 -8.35313e+05 2.98394e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96543e+02 -9.80173e+01 2.95361e-06
DD step 149499 vol min/aver 0.927 load imb.: force 1.0% pme mesh/force 0.868
Step Time
149500 299.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.53495e+02 1.67456e+03 1.01891e+03 1.33577e+03 8.12345e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32622e+04 1.21271e+05 -6.86275e+03 -9.43377e+05 5.10693e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31429e+05 1.43471e+05 -6.87958e+05 -8.35310e+05 2.97699e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96022e+02 -9.60677e+01 2.97486e-06
DD step 149999 vol min/aver 0.941 load imb.: force 1.4% pme mesh/force 0.867
Step Time
150000 300.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.49463e+02 1.75215e+03 1.01516e+03 1.37784e+03 8.29931e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33506e+04 1.21818e+05 -6.87891e+03 -9.44992e+05 5.08970e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32490e+05 1.43529e+05 -6.88961e+05 -8.35310e+05 2.97818e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96945e+02 7.52628e+00 2.92395e-06
DD step 150499 vol min/aver 0.935 load imb.: force 1.0% pme mesh/force 0.870
Step Time
150500 301.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.09813e+02 1.60507e+03 1.04598e+03 1.37488e+03 8.19001e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32053e+04 1.23042e+05 -6.87801e+03 -9.46307e+05 5.04442e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32649e+05 1.44122e+05 -6.88527e+05 -8.35311e+05 2.99049e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96894e+02 8.41583e+01 2.99370e-06
DD step 150999 vol min/aver 0.942 load imb.: force 3.3% pme mesh/force 0.875
Step Time
151000 302.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.22840e+02 1.63011e+03 1.03327e+03 1.38185e+03 8.63342e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33367e+04 1.22258e+05 -6.87380e+03 -9.45028e+05 5.01389e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32235e+05 1.43430e+05 -6.88805e+05 -8.35315e+05 2.97613e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96654e+02 9.13625e+01 3.25061e-06
DD step 151499 vol min/aver 0.943 load imb.: force 1.0% pme mesh/force 0.873
Step Time
151500 303.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.54469e+02 1.71466e+03 1.02096e+03 1.31177e+03 8.49309e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32949e+04 1.23191e+05 -6.88437e+03 -9.48323e+05 5.10998e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34450e+05 1.44067e+05 -6.90382e+05 -8.35310e+05 2.98935e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97258e+02 1.05941e+02 2.63006e-06
DD step 151999 vol min/aver 0.928 load imb.: force 1.2% pme mesh/force 0.874
Step Time
152000 304.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.65274e+02 1.61091e+03 1.03001e+03 1.32225e+03 8.05554e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33412e+04 1.20479e+05 -6.85405e+03 -9.45213e+05 5.08919e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34306e+05 1.43421e+05 -6.90885e+05 -8.35313e+05 2.97595e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95526e+02 -2.26949e+02 3.48584e-06
DD step 152499 vol min/aver 0.946 load imb.: force 1.3% pme mesh/force 0.872
Step Time
152500 305.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.49490e+02 1.75835e+03 1.04272e+03 1.34061e+03 8.41367e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32798e+04 1.20717e+05 -6.86253e+03 -9.42441e+05 5.10182e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.30932e+05 1.44477e+05 -6.86455e+05 -8.35319e+05 2.99785e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96010e+02 -1.18500e+01 3.23272e-06
DD step 152999 vol min/aver 0.935 load imb.: force 1.4% pme mesh/force 0.865
Step Time
153000 306.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.20677e+02 1.57485e+03 1.02732e+03 1.34995e+03 8.04853e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32382e+04 1.21012e+05 -6.88200e+03 -9.44221e+05 5.06743e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32684e+05 1.43179e+05 -6.89505e+05 -8.35299e+05 2.97091e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97122e+02 -9.41290e+01 3.32502e-06
DD step 153499 vol min/aver 0.934 load imb.: force 3.1% pme mesh/force 0.869
Step Time
153500 307.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.11129e+02 1.67175e+03 1.03068e+03 1.29880e+03 8.41119e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33220e+04 1.23298e+05 -6.90498e+03 -9.46934e+05 5.08374e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33126e+05 1.44199e+05 -6.88927e+05 -8.35289e+05 2.99208e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98439e+02 2.10703e+02 3.14514e-06
DD step 153999 vol min/aver 0.929 load imb.: force 1.2% pme mesh/force 0.869
Step Time
154000 308.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.15367e+02 1.72261e+03 1.01018e+03 1.30415e+03 8.22301e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32886e+04 1.22249e+05 -6.86217e+03 -9.45428e+05 5.22294e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32433e+05 1.44637e+05 -6.87795e+05 -8.35298e+05 3.00118e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95989e+02 4.90865e+01 3.07287e-06
DD step 154499 vol min/aver 0.946 load imb.: force 1.3% pme mesh/force 0.867
Step Time
154500 309.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.72870e+02 1.78779e+03 1.03722e+03 1.36029e+03 8.27453e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33215e+04 1.21839e+05 -6.86688e+03 -9.43947e+05 5.23164e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31179e+05 1.44625e+05 -6.86554e+05 -8.35285e+05 3.00093e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96258e+02 3.27507e+01 3.16329e-06
DD step 154999 vol min/aver 0.937 load imb.: force 1.5% pme mesh/force 0.865
Step Time
155000 310.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.39456e+02 1.64803e+03 1.04277e+03 1.33047e+03 8.22780e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32467e+04 1.19604e+05 -6.89764e+03 -9.42914e+05 5.07884e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32792e+05 1.44242e+05 -6.88550e+05 -8.35312e+05 2.99297e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98018e+02 -1.62713e+02 3.22328e-06
DD step 155499 vol min/aver 0.938 load imb.: force 1.1% pme mesh/force 0.869
Step Time
155500 311.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.97101e+02 1.68157e+03 1.01207e+03 1.30861e+03 8.35781e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32258e+04 1.22242e+05 -6.90060e+03 -9.47721e+05 5.14967e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34821e+05 1.43646e+05 -6.91175e+05 -8.35278e+05 2.98061e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98188e+02 2.75877e+00 3.16120e-06
DD step 155999 vol min/aver 0.937 load imb.: force 2.1% pme mesh/force 0.848
Step Time
156000 312.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.34686e+02 1.78875e+03 1.03625e+03 1.31621e+03 8.61202e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34132e+04 1.20982e+05 -6.89148e+03 -9.43719e+05 5.00427e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32100e+05 1.43786e+05 -6.88314e+05 -8.35280e+05 2.98352e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97665e+02 4.57840e+01 3.06763e-06
DD step 156499 vol min/aver 0.942 load imb.: force 1.5% pme mesh/force 0.869
Step Time
156500 313.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.84093e+02 1.65727e+03 1.04890e+03 1.32879e+03 8.26969e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31950e+04 1.21619e+05 -6.87395e+03 -9.45833e+05 5.02295e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33614e+05 1.43630e+05 -6.89984e+05 -8.35280e+05 2.98028e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96662e+02 -6.28866e+01 2.98114e-06
DD step 156999 vol min/aver 0.928 load imb.: force 1.7% pme mesh/force 0.871
Step Time
157000 314.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.94128e+02 1.77901e+03 1.03000e+03 1.29392e+03 8.25025e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33347e+04 1.21213e+05 -6.86162e+03 -9.44868e+05 5.16743e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32962e+05 1.43658e+05 -6.89304e+05 -8.35288e+05 2.98085e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95958e+02 -1.17979e+02 3.19644e-06
DD step 157499 vol min/aver 0.945 load imb.: force 2.0% pme mesh/force 0.861
Step Time
157500 315.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.28049e+02 1.68879e+03 1.04083e+03 1.32169e+03 8.29386e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31536e+04 1.22718e+05 -6.88450e+03 -9.48065e+05 5.07889e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34697e+05 1.44068e+05 -6.90629e+05 -8.35292e+05 2.98937e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97265e+02 6.21997e+01 2.96570e-06
DD step 157999 vol min/aver 0.931 load imb.: force 1.0% pme mesh/force 0.866
Step Time
158000 316.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.06798e+02 1.71860e+03 1.03621e+03 1.30714e+03 8.33362e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32611e+04 1.22133e+05 -6.88648e+03 -9.46256e+05 5.10086e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33467e+05 1.43990e+05 -6.89477e+05 -8.35289e+05 2.98774e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97379e+02 3.55382e+01 3.66356e-06
DD step 158499 vol min/aver 0.949 load imb.: force 2.7% pme mesh/force 0.872
Step Time
158500 317.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.73020e+02 1.71559e+03 1.03567e+03 1.32409e+03 8.33688e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32686e+04 1.21712e+05 -6.85931e+03 -9.45451e+05 5.10276e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32982e+05 1.42474e+05 -6.90508e+05 -8.35280e+05 2.95630e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95826e+02 -1.36527e+02 3.32932e-06
DD step 158999 vol min/aver 0.953 load imb.: force 1.0% pme mesh/force 0.873
Step Time
159000 318.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.80793e+02 1.76200e+03 1.01898e+03 1.28446e+03 8.48311e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33174e+04 1.23117e+05 -6.86696e+03 -9.47264e+05 5.13095e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33506e+05 1.43343e+05 -6.90164e+05 -8.35279e+05 2.97432e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96263e+02 9.59252e+01 3.15775e-06
DD step 159499 vol min/aver 0.945 load imb.: force 2.1% pme mesh/force 0.868
Step Time
159500 319.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.02195e+02 1.77598e+03 1.03499e+03 1.34449e+03 8.25955e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32819e+04 1.22444e+05 -6.90180e+03 -9.47158e+05 5.18643e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33928e+05 1.44702e+05 -6.89226e+05 -8.35287e+05 3.00252e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98256e+02 6.79276e+01 3.06558e-06
DD step 159999 vol min/aver 0.942 load imb.: force 1.1% pme mesh/force 0.867
Step Time
160000 320.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.89200e+02 1.64567e+03 1.07134e+03 1.31047e+03 8.19007e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33752e+04 1.21840e+05 -6.87551e+03 -9.45034e+05 5.10741e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32702e+05 1.44182e+05 -6.88520e+05 -8.35302e+05 2.99173e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96751e+02 3.33463e+01 3.90190e-06
DD step 160499 vol min/aver 0.939 load imb.: force 1.1% pme mesh/force 0.870
Step Time
160500 321.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.22191e+02 1.68956e+03 1.05745e+03 1.39126e+03 8.35860e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33162e+04 1.21486e+05 -6.86407e+03 -9.44905e+05 5.11312e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32790e+05 1.42865e+05 -6.89925e+05 -8.35292e+05 2.96440e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96097e+02 -5.45499e+01 2.69360e-06
DD step 160999 vol min/aver 0.943 load imb.: force 3.2% pme mesh/force 0.866
Step Time
161000 322.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.71004e+02 1.80890e+03 1.06836e+03 1.34861e+03 8.35060e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33479e+04 1.22662e+05 -6.86942e+03 -9.45553e+05 5.16066e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32116e+05 1.42399e+05 -6.89717e+05 -8.35267e+05 2.95474e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96403e+02 6.98134e+01 3.02790e-06
DD step 161499 vol min/aver 0.935 load imb.: force 1.1% pme mesh/force 0.867
Step Time
161500 323.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.97900e+02 1.64172e+03 1.04652e+03 1.37794e+03 8.58588e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33407e+04 1.20850e+05 -6.87753e+03 -9.44780e+05 5.16153e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33264e+05 1.43678e+05 -6.89587e+05 -8.35284e+05 2.98127e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96867e+02 -1.37971e+02 3.17378e-06
DD step 161999 vol min/aver 0.929 load imb.: force 1.5% pme mesh/force 0.871
Step Time
162000 324.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.21822e+02 1.74710e+03 1.02546e+03 1.28403e+03 8.51669e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32601e+04 1.20335e+05 -6.86799e+03 -9.43285e+05 5.11808e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32330e+05 1.43517e+05 -6.88812e+05 -8.35281e+05 2.97793e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96321e+02 -1.55289e+02 3.18314e-06
DD step 162499 vol min/aver 0.924 load imb.: force 1.2% pme mesh/force 0.869
Step Time
162500 325.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.55013e+02 1.74311e+03 1.04329e+03 1.31149e+03 8.22284e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33751e+04 1.21305e+05 -6.87365e+03 -9.43283e+05 5.15327e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31298e+05 1.44889e+05 -6.86408e+05 -8.35296e+05 3.00641e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96645e+02 -4.04855e+01 2.90624e-06
DD step 162999 vol min/aver 0.938 load imb.: force 1.2% pme mesh/force 0.865
Step Time
163000 326.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.36121e+02 1.76432e+03 1.02683e+03 1.31947e+03 8.18235e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32553e+04 1.21563e+05 -6.87195e+03 -9.45488e+05 5.10456e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33182e+05 1.43838e+05 -6.89344e+05 -8.35302e+05 2.98459e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96548e+02 -9.99859e+01 2.73876e-06
DD step 163499 vol min/aver 0.930 load imb.: force 1.6% pme mesh/force 0.868
Step Time
163500 327.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.19374e+02 1.62394e+03 1.03756e+03 1.30755e+03 8.67755e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33194e+04 1.21353e+05 -6.88666e+03 -9.45801e+05 5.15701e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33842e+05 1.44434e+05 -6.89408e+05 -8.35306e+05 2.99695e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97389e+02 2.44308e+01 2.93458e-06
DD step 163999 vol min/aver 0.939 load imb.: force 2.0% pme mesh/force 0.865
Step Time
164000 328.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.22507e+02 1.71345e+03 1.04312e+03 1.30509e+03 8.58221e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32142e+04 1.20209e+05 -6.88646e+03 -9.43614e+05 5.14920e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32714e+05 1.43024e+05 -6.89690e+05 -8.35299e+05 2.96769e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97377e+02 -9.99239e+01 2.73710e-06
DD step 164499 vol min/aver 0.948 load imb.: force 2.2% pme mesh/force 0.857
Step Time
164500 329.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.91979e+02 1.76738e+03 1.05669e+03 1.37045e+03 8.03454e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34138e+04 1.22081e+05 -6.88827e+03 -9.47103e+05 5.09652e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34438e+05 1.44454e+05 -6.89984e+05 -8.35303e+05 2.99737e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97481e+02 -1.17935e+01 2.91295e-06
DD step 164999 vol min/aver 0.931 load imb.: force 1.0% pme mesh/force 0.870
Step Time
165000 330.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.73453e+02 1.72251e+03 1.04067e+03 1.32972e+03 8.44557e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32950e+04 1.21091e+05 -6.85696e+03 -9.43493e+05 5.14937e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31693e+05 1.43478e+05 -6.88215e+05 -8.35291e+05 2.97712e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95692e+02 -8.38532e+01 3.35242e-06
DD step 165499 vol min/aver 0.931 load imb.: force 1.1% pme mesh/force 0.874
Step Time
165500 331.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.26537e+02 1.68078e+03 1.06517e+03 1.36299e+03 8.30286e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31926e+04 1.19558e+05 -6.84960e+03 -9.41970e+05 5.14370e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31644e+05 1.43153e+05 -6.88491e+05 -8.35306e+05 2.97038e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95273e+02 -2.31790e+02 2.98930e-06
DD step 165999 vol min/aver 0.950 load imb.: force 2.4% pme mesh/force 0.854
Step Time
166000 332.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.65890e+02 1.71920e+03 1.05224e+03 1.35179e+03 8.61280e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34171e+04 1.23185e+05 -6.89144e+03 -9.48285e+05 5.00643e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34552e+05 1.44748e+05 -6.89804e+05 -8.35296e+05 3.00347e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97663e+02 1.79571e+02 2.98018e-06
DD step 166499 vol min/aver 0.957 load imb.: force 1.2% pme mesh/force 0.865
Step Time
166500 333.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.00121e+02 1.68352e+03 1.04385e+03 1.32321e+03 8.58029e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32577e+04 1.22683e+05 -6.89578e+03 -9.47102e+05 4.98056e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33883e+05 1.43320e+05 -6.90563e+05 -8.35296e+05 2.97385e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97911e+02 1.01925e+02 4.35959e-06
DD step 166999 vol min/aver 0.949 load imb.: force 3.6% pme mesh/force 0.874
Step Time
167000 334.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.64872e+02 1.61837e+03 1.03589e+03 1.32078e+03 7.88359e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32704e+04 1.21400e+05 -6.87337e+03 -9.44324e+05 5.10048e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32340e+05 1.43623e+05 -6.88717e+05 -8.35283e+05 2.98012e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96628e+02 -8.71900e+01 3.27287e-06
DD step 167499 vol min/aver 0.937 load imb.: force 1.3% pme mesh/force 0.871
Step Time
167500 335.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.68062e+02 1.64738e+03 1.06452e+03 1.31995e+03 8.62062e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33730e+04 1.21110e+05 -6.87048e+03 -9.45199e+05 5.14315e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33428e+05 1.44803e+05 -6.88624e+05 -8.35299e+05 3.00462e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96464e+02 -2.17723e+01 2.88793e-06
DD step 167999 vol min/aver 0.951 load imb.: force 0.6% pme mesh/force 0.876
Step Time
168000 336.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.45974e+02 1.73294e+03 1.04486e+03 1.35605e+03 8.26997e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32939e+04 1.23271e+05 -6.86116e+03 -9.47897e+05 5.08140e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33893e+05 1.43746e+05 -6.90147e+05 -8.35284e+05 2.98269e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95931e+02 5.48338e+01 3.13429e-06
DD step 168499 vol min/aver 0.907 load imb.: force 3.2% pme mesh/force 0.840
Step Time
168500 337.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.77660e+02 1.84027e+03 1.05197e+03 1.37433e+03 8.38302e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33886e+04 1.22170e+05 -6.86304e+03 -9.44793e+05 5.15664e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31736e+05 1.44271e+05 -6.87465e+05 -8.35286e+05 2.99359e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96039e+02 4.01361e+01 3.03702e-06
DD step 168999 vol min/aver 0.941 load imb.: force 1.1% pme mesh/force 0.867
Step Time
169000 338.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.80477e+02 1.68333e+03 1.04794e+03 1.32507e+03 8.53765e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34284e+04 1.23745e+05 -6.89667e+03 -9.48488e+05 5.11321e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34164e+05 1.45036e+05 -6.89128e+05 -8.35283e+05 3.00945e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97962e+02 1.71694e+02 2.80387e-06
DD step 169499 vol min/aver 0.931 load imb.: force 0.9% pme mesh/force 0.868
Step Time
169500 339.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.01736e+02 1.73158e+03 1.02287e+03 1.31870e+03 8.51917e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33443e+04 1.23962e+05 -6.89056e+03 -9.47945e+05 5.08390e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33408e+05 1.44245e+05 -6.89162e+05 -8.35280e+05 2.99304e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97612e+02 2.17481e+02 2.97107e-06
DD step 169999 vol min/aver 0.952 load imb.: force 1.8% pme mesh/force 0.863
Step Time
170000 340.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.01753e+02 1.74000e+03 1.04284e+03 1.34924e+03 8.50248e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33193e+04 1.22132e+05 -6.86487e+03 -9.45798e+05 5.10325e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33063e+05 1.44003e+05 -6.89060e+05 -8.35286e+05 2.98801e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96143e+02 3.71847e+01 2.81033e-06
DD step 170499 vol min/aver 0.933 load imb.: force 1.4% pme mesh/force 0.872
Step Time
170500 341.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.84887e+02 1.74459e+03 1.02773e+03 1.33411e+03 8.73019e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32442e+04 1.20915e+05 -6.86635e+03 -9.42066e+05 5.17278e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.30325e+05 1.42836e+05 -6.87489e+05 -8.35272e+05 2.96381e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96228e+02 5.75695e+01 3.51943e-06
DD step 170999 vol min/aver 0.935 load imb.: force 1.2% pme mesh/force 0.867
Step Time
171000 342.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.91540e+02 1.70206e+03 1.02909e+03 1.32379e+03 8.69075e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33617e+04 1.22167e+05 -6.87813e+03 -9.45059e+05 5.07274e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32343e+05 1.43889e+05 -6.88454e+05 -8.35276e+05 2.98564e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96901e+02 1.14324e+02 2.96389e-06
DD step 171499 vol min/aver 0.939 load imb.: force 1.2% pme mesh/force 0.870
Step Time
171500 343.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.92439e+02 1.63361e+03 1.03637e+03 1.28829e+03 8.78035e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32633e+04 1.19724e+05 -6.87200e+03 -9.43314e+05 5.12955e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32968e+05 1.43135e+05 -6.89832e+05 -8.35298e+05 2.97001e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96550e+02 -2.25231e+02 2.67204e-06
DD step 171999 vol min/aver 0.929 load imb.: force 3.0% pme mesh/force 0.876
Step Time
172000 344.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.80087e+02 1.87812e+03 1.02133e+03 1.38794e+03 8.53943e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33837e+04 1.23260e+05 -6.87288e+03 -9.47347e+05 5.20024e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33222e+05 1.44091e+05 -6.89131e+05 -8.35264e+05 2.98985e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96601e+02 1.47759e+02 2.35451e-06
DD step 172499 vol min/aver 0.934 load imb.: force 1.7% pme mesh/force 0.873
Step Time
172500 345.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.79393e+02 1.66316e+03 1.00243e+03 1.33949e+03 8.52902e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33652e+04 1.24176e+05 -6.87013e+03 -9.50170e+05 5.02982e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35562e+05 1.43431e+05 -6.92132e+05 -8.35286e+05 2.97614e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96444e+02 1.31748e+02 2.89275e-06
DD step 172999 vol min/aver 0.956 load imb.: force 1.5% pme mesh/force 0.866
Step Time
173000 346.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.92276e+02 1.72625e+03 1.03794e+03 1.35975e+03 8.60870e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32617e+04 1.20677e+05 -6.87163e+03 -9.43548e+05 5.08690e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32140e+05 1.44374e+05 -6.87766e+05 -8.35292e+05 2.99571e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96529e+02 -9.83234e+01 2.92997e-06
DD step 173499 vol min/aver 0.961 load imb.: force 1.1% pme mesh/force 0.866
Step Time
173500 347.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.69277e+02 1.61647e+03 1.03232e+03 1.32233e+03 8.34353e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33241e+04 1.20894e+05 -6.89362e+03 -9.45809e+05 4.93480e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34523e+05 1.44009e+05 -6.90514e+05 -8.35302e+05 2.98815e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97788e+02 -1.05711e+02 2.78628e-06
DD step 173999 vol min/aver 0.956 load imb.: force 1.4% pme mesh/force 0.862
Step Time
174000 348.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.29395e+02 1.69482e+03 1.02548e+03 1.34229e+03 8.57188e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33319e+04 1.22263e+05 -6.90827e+03 -9.45464e+05 5.12333e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32568e+05 1.42945e+05 -6.89623e+05 -8.35297e+05 2.96606e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98628e+02 1.19075e+02 2.90545e-06
DD step 174499 vol min/aver 0.956 load imb.: force 2.3% pme mesh/force 0.872
Step Time
174500 349.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.41264e+02 1.69778e+03 1.03261e+03 1.32021e+03 8.51281e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33291e+04 1.21296e+05 -6.88243e+03 -9.45008e+05 5.06247e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33218e+05 1.44645e+05 -6.88574e+05 -8.35305e+05 3.00133e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97147e+02 -7.20381e+01 3.51500e-06
DD step 174999 vol min/aver 0.946 load imb.: force 0.9% pme mesh/force 0.873
Step Time
175000 350.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.13167e+02 1.81929e+03 1.02004e+03 1.31026e+03 8.28652e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33935e+04 1.21854e+05 -6.85947e+03 -9.44144e+05 5.20085e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31551e+05 1.44190e+05 -6.87360e+05 -8.35290e+05 2.99190e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95835e+02 1.09973e+01 3.05265e-06
DD step 175499 vol min/aver 0.934 load imb.: force 1.3% pme mesh/force 0.867
Step Time
175500 351.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.71439e+02 1.78280e+03 1.02657e+03 1.29329e+03 8.34957e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32848e+04 1.21264e+05 -6.85916e+03 -9.44559e+05 5.26848e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32462e+05 1.44412e+05 -6.88050e+05 -8.35294e+05 2.99650e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95818e+02 -5.70872e+01 3.26513e-06
DD step 175999 vol min/aver 0.936 load imb.: force 1.0% pme mesh/force 0.875
Step Time
176000 352.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.88169e+02 1.80586e+03 1.02491e+03 1.34851e+03 8.53797e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33256e+04 1.21675e+05 -6.87367e+03 -9.44796e+05 5.13882e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32361e+05 1.43741e+05 -6.88620e+05 -8.35273e+05 2.98258e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96646e+02 -1.20306e+01 3.34439e-06
DD step 176499 vol min/aver 0.936 load imb.: force 0.9% pme mesh/force 0.866
Step Time
176500 353.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.75003e+02 1.77451e+03 1.05331e+03 1.34720e+03 8.42800e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33966e+04 1.22080e+05 -6.86472e+03 -9.45646e+05 5.17402e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32860e+05 1.43472e+05 -6.89389e+05 -8.35282e+05 2.97699e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96135e+02 -1.42013e+01 2.90698e-06
DD step 176999 vol min/aver 0.941 load imb.: force 2.5% pme mesh/force 0.875
Step Time
177000 354.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.33950e+02 1.72240e+03 1.03822e+03 1.33022e+03 8.55957e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32426e+04 1.20773e+05 -6.87346e+03 -9.43339e+05 5.07612e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31925e+05 1.43804e+05 -6.88121e+05 -8.35274e+05 2.98388e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96634e+02 -9.28770e+01 3.31698e-06
DD step 177499 vol min/aver 0.937 load imb.: force 0.9% pme mesh/force 0.867
Step Time
177500 355.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.11585e+02 1.72327e+03 1.03298e+03 1.30676e+03 8.36997e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33702e+04 1.21736e+05 -6.89548e+03 -9.47807e+05 5.10092e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35524e+05 1.44784e+05 -6.90739e+05 -8.35287e+05 3.00423e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97894e+02 -7.03589e+01 2.91371e-06
DD step 177999 vol min/aver 0.934 load imb.: force 2.1% pme mesh/force 0.862
Step Time
178000 356.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.70269e+02 1.78534e+03 1.04667e+03 1.31974e+03 8.26016e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33476e+04 1.22058e+05 -6.87228e+03 -9.45828e+05 5.15299e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32989e+05 1.43739e+05 -6.89250e+05 -8.35287e+05 2.98254e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96566e+02 -2.66318e+01 2.85356e-06
DD step 178499 vol min/aver 0.944 load imb.: force 1.1% pme mesh/force 0.868
Step Time
178500 357.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.82596e+02 1.71310e+03 1.05050e+03 1.32107e+03 8.64590e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33188e+04 1.22198e+05 -6.85307e+03 -9.44947e+05 5.22004e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31969e+05 1.43591e+05 -6.88378e+05 -8.35277e+05 2.97946e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95470e+02 4.07865e+01 3.35335e-06
DD step 178999 vol min/aver 0.940 load imb.: force 1.0% pme mesh/force 0.872
Step Time
179000 358.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.33114e+02 1.71478e+03 1.03781e+03 1.33340e+03 8.54003e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33270e+04 1.21439e+05 -6.86690e+03 -9.44686e+05 5.11364e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32553e+05 1.43378e+05 -6.89175e+05 -8.35274e+05 2.97505e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96259e+02 -5.12864e+01 2.51276e-06
DD step 179499 vol min/aver 0.952 load imb.: force 1.8% pme mesh/force 0.862
Step Time
179500 359.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.07454e+02 1.64002e+03 1.04020e+03 1.34197e+03 8.19742e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32198e+04 1.21845e+05 -6.89452e+03 -9.46120e+05 5.05871e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33681e+05 1.44243e+05 -6.89438e+05 -8.35262e+05 2.99300e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97839e+02 -6.70412e+00 3.20997e-06
DD step 179999 vol min/aver 0.941 load imb.: force 1.1% pme mesh/force 0.864
Step Time
180000 360.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.93812e+02 1.72676e+03 1.01283e+03 1.31118e+03 8.48186e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33017e+04 1.22258e+05 -6.89142e+03 -9.45201e+05 5.15659e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32287e+05 1.43252e+05 -6.89036e+05 -8.35272e+05 2.97242e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97661e+02 8.72377e+01 3.23364e-06
DD step 180499 vol min/aver 0.953 load imb.: force 0.8% pme mesh/force 0.869
Step Time
180500 361.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.41844e+02 1.73373e+03 1.03288e+03 1.32076e+03 8.49623e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33942e+04 1.21445e+05 -6.86749e+03 -9.42737e+05 5.09488e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.30680e+05 1.43157e+05 -6.87523e+05 -8.35258e+05 2.97047e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96293e+02 2.96773e+01 2.84878e-06
DD step 180999 vol min/aver 0.927 load imb.: force 1.0% pme mesh/force 0.865
Step Time
181000 362.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.86458e+02 1.71530e+03 1.03070e+03 1.32772e+03 8.67560e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32335e+04 1.22788e+05 -6.86386e+03 -9.46526e+05 5.18067e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32927e+05 1.44758e+05 -6.88169e+05 -8.35256e+05 3.00367e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96086e+02 7.37242e+01 3.73728e-06
DD step 181499 vol min/aver 0.931 load imb.: force 0.8% pme mesh/force 0.873
Step Time
181500 363.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.07394e+02 1.68397e+03 1.04687e+03 1.31946e+03 8.08592e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32797e+04 1.21343e+05 -6.86502e+03 -9.45911e+05 5.14664e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33900e+05 1.43802e+05 -6.90097e+05 -8.35274e+05 2.98385e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96152e+02 -8.51778e+01 2.97673e-06
DD step 181999 vol min/aver 0.924 load imb.: force 1.2% pme mesh/force 0.869
Step Time
182000 364.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.86946e+02 1.72937e+03 1.02342e+03 1.35116e+03 8.19781e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32362e+04 1.22906e+05 -6.88285e+03 -9.47668e+05 5.17516e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33995e+05 1.43069e+05 -6.90926e+05 -8.35248e+05 2.96864e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97171e+02 4.00163e+01 3.08614e-06
DD step 182499 vol min/aver 0.950 load imb.: force 0.8% pme mesh/force 0.867
Step Time
182500 365.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.20722e+02 1.62427e+03 1.04048e+03 1.33202e+03 8.09792e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31444e+04 1.22414e+05 -6.89757e+03 -9.47857e+05 5.18874e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34669e+05 1.44358e+05 -6.90311e+05 -8.35268e+05 2.99538e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98014e+02 -2.94449e+01 2.88964e-06
DD step 182999 vol min/aver 0.946 load imb.: force 0.5% pme mesh/force 0.869
Step Time
183000 366.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.57663e+02 1.75618e+03 1.03658e+03 1.29996e+03 8.44380e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33056e+04 1.22159e+05 -6.89593e+03 -9.45289e+05 5.20857e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32328e+05 1.43904e+05 -6.88424e+05 -8.35263e+05 2.98596e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97920e+02 1.60900e+02 3.19589e-06
DD step 183499 vol min/aver 0.954 load imb.: force 0.7% pme mesh/force 0.865
Step Time
183500 367.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.22453e+02 1.77807e+03 1.03196e+03 1.34450e+03 8.67847e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32725e+04 1.21520e+05 -6.87702e+03 -9.44059e+05 5.09903e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31744e+05 1.44341e+05 -6.87403e+05 -8.35268e+05 2.99503e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96837e+02 3.16385e+01 3.18691e-06
DD step 183999 vol min/aver 0.944 load imb.: force 1.7% pme mesh/force 0.872
Step Time
184000 368.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.93814e+02 1.58592e+03 1.05627e+03 1.35130e+03 8.58556e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32571e+04 1.20844e+05 -6.87571e+03 -9.44290e+05 5.13644e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32697e+05 1.44628e+05 -6.88069e+05 -8.35293e+05 3.00098e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96762e+02 -7.78518e+01 2.91268e-06
DD step 184499 vol min/aver 0.927 load imb.: force 1.1% pme mesh/force 0.865
Step Time
184500 369.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.92838e+02 1.75603e+03 1.01953e+03 1.29581e+03 8.18825e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32817e+04 1.21965e+05 -6.86680e+03 -9.43715e+05 5.03352e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31182e+05 1.43196e+05 -6.87985e+05 -8.35283e+05 2.97128e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96254e+02 5.09133e+01 2.88746e-06
DD step 184999 vol min/aver 0.945 load imb.: force 0.9% pme mesh/force 0.872
Step Time
185000 370.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.98265e+02 1.65167e+03 1.03222e+03 1.32628e+03 8.20084e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32439e+04 1.20291e+05 -6.86039e+03 -9.43471e+05 5.14810e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32508e+05 1.43255e+05 -6.89252e+05 -8.35282e+05 2.97250e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95888e+02 -1.63489e+02 2.88442e-06
DD step 185499 vol min/aver 0.940 load imb.: force 1.3% pme mesh/force 0.870
Step Time
185500 371.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.57326e+02 1.65293e+03 1.03687e+03 1.32459e+03 8.63376e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32662e+04 1.22145e+05 -6.89619e+03 -9.46728e+05 5.08887e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33921e+05 1.42706e+05 -6.91215e+05 -8.35254e+05 2.96111e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97935e+02 4.79923e+01 3.03439e-06
DD step 185999 vol min/aver 0.944 load imb.: force 1.3% pme mesh/force 0.862
Step Time
186000 372.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.85913e+02 1.67702e+03 1.00628e+03 1.33501e+03 8.01498e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32851e+04 1.22422e+05 -6.93269e+03 -9.47625e+05 5.14305e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34672e+05 1.43180e+05 -6.91491e+05 -8.35268e+05 2.97095e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-2.00033e+02 1.01680e+02 2.96695e-06
DD step 186499 vol min/aver 0.946 load imb.: force 1.3% pme mesh/force 0.868
Step Time
186500 373.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.06161e+02 1.80993e+03 1.03863e+03 1.36198e+03 8.29841e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33807e+04 1.21485e+05 -6.88052e+03 -9.44833e+05 5.05695e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32706e+05 1.43964e+05 -6.88742e+05 -8.35266e+05 2.98720e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97038e+02 -1.89297e+01 2.93282e-06
DD step 186999 vol min/aver 0.951 load imb.: force 1.7% pme mesh/force 0.959
Step Time
187000 374.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.09007e+02 1.66536e+03 1.04808e+03 1.39386e+03 8.56534e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33502e+04 1.20892e+05 -6.83651e+03 -9.44924e+05 5.09728e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33349e+05 1.43549e+05 -6.89800e+05 -8.35267e+05 2.97860e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94528e+02 -1.73498e+02 2.61371e-06
DD step 187499 vol min/aver 0.938 load imb.: force 3.2% pme mesh/force 0.880
Step Time
187500 375.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.09822e+02 1.73203e+03 1.01817e+03 1.34682e+03 8.60015e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32834e+04 1.23199e+05 -6.86110e+03 -9.47050e+05 5.08530e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33244e+05 1.43446e+05 -6.89798e+05 -8.35259e+05 2.97646e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95928e+02 1.39400e+02 3.34621e-06
DD step 187999 vol min/aver 0.929 load imb.: force 1.2% pme mesh/force 0.864
Step Time
188000 376.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.35035e+02 1.75212e+03 1.03416e+03 1.32279e+03 8.81235e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34801e+04 1.21125e+05 -6.88380e+03 -9.44645e+05 5.11725e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32942e+05 1.43799e+05 -6.89142e+05 -8.35265e+05 2.98379e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97225e+02 -6.71986e+01 3.05831e-06
DD step 188499 vol min/aver 0.922 load imb.: force 1.2% pme mesh/force 0.865
Step Time
188500 377.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.76295e+02 1.59725e+03 1.05581e+03 1.33957e+03 8.65216e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33325e+04 1.22054e+05 -6.90597e+03 -9.45015e+05 5.12580e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32440e+05 1.42912e+05 -6.89527e+05 -8.35257e+05 2.96538e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98496e+02 1.26860e+02 2.89893e-06
DD step 188999 vol min/aver 0.930 load imb.: force 1.3% pme mesh/force 0.863
Step Time
189000 378.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.85539e+02 1.78369e+03 1.04827e+03 1.37180e+03 8.36673e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33003e+04 1.20869e+05 -6.87393e+03 -9.44312e+05 5.16218e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32629e+05 1.43168e+05 -6.89461e+05 -8.35255e+05 2.97069e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96661e+02 -6.02230e+01 2.94716e-06
DD step 189499 vol min/aver 0.941 load imb.: force 1.0% pme mesh/force 0.874
Step Time
189500 379.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.71142e+02 1.74592e+03 1.02879e+03 1.36815e+03 8.26587e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31771e+04 1.21519e+05 -6.85977e+03 -9.45226e+05 5.14105e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32862e+05 1.44149e+05 -6.88713e+05 -8.35250e+05 2.99104e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95852e+02 -5.90987e+01 3.12423e-06
DD step 189999 vol min/aver 0.932 load imb.: force 0.7% pme mesh/force 0.871
Step Time
190000 380.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.09496e+02 1.66886e+03 1.04514e+03 1.34244e+03 8.55864e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33967e+04 1.20956e+05 -6.86999e+03 -9.45947e+05 5.05679e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34379e+05 1.44365e+05 -6.90014e+05 -8.35252e+05 2.99553e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96436e+02 -1.42261e+02 3.26054e-06
DD step 190499 vol min/aver 0.925 load imb.: force 1.0% pme mesh/force 0.871
Step Time
190500 381.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.68637e+02 1.83513e+03 1.03467e+03 1.32242e+03 8.35195e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33946e+04 1.23388e+05 -6.88271e+03 -9.47636e+05 5.06329e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33565e+05 1.44093e+05 -6.89472e+05 -8.35242e+05 2.98988e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97163e+02 1.22999e+02 2.74630e-06
DD step 190999 vol min/aver 0.937 load imb.: force 1.8% pme mesh/force 0.878
Step Time
191000 382.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.88012e+02 1.70431e+03 1.03591e+03 1.34695e+03 8.68082e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32978e+04 1.21825e+05 -6.87478e+03 -9.45819e+05 5.12003e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33303e+05 1.42731e+05 -6.90572e+05 -8.35237e+05 2.96163e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96709e+02 9.76027e+00 3.07672e-06
DD step 191499 vol min/aver 0.936 load imb.: force 1.3% pme mesh/force 0.870
Step Time
191500 383.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.78392e+02 1.78026e+03 1.05813e+03 1.39634e+03 8.58995e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32160e+04 1.20497e+05 -6.88613e+03 -9.43306e+05 5.13475e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31904e+05 1.44301e+05 -6.87602e+05 -8.35246e+05 2.99421e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97359e+02 -9.09918e+01 3.25599e-06
DD step 191999 vol min/aver 0.935 load imb.: force 1.3% pme mesh/force 0.870
Step Time
192000 384.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.20582e+02 1.67283e+03 1.03258e+03 1.35946e+03 8.49794e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33326e+04 1.21971e+05 -6.87547e+03 -9.46525e+05 5.12172e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33905e+05 1.44079e+05 -6.89826e+05 -8.35266e+05 2.98960e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96749e+02 9.35974e-01 3.03391e-06
DD step 192499 vol min/aver 0.943 load imb.: force 1.6% pme mesh/force 0.864
Step Time
192500 385.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.79902e+02 1.74023e+03 1.03323e+03 1.30982e+03 8.49628e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31578e+04 1.21576e+05 -6.86879e+03 -9.45266e+05 5.01964e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32984e+05 1.43753e+05 -6.89231e+05 -8.35252e+05 2.98283e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96367e+02 -8.04173e+01 3.04985e-06
DD step 192999 vol min/aver 0.941 load imb.: force 1.2% pme mesh/force 0.894
Step Time
193000 386.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.38708e+02 1.61065e+03 1.02350e+03 1.32626e+03 8.66974e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33010e+04 1.21553e+05 -6.89945e+03 -9.45544e+05 5.02462e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33600e+05 1.43377e+05 -6.90223e+05 -8.35252e+05 2.97503e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98122e+02 6.24167e+01 3.15616e-06
DD step 193499 vol min/aver 0.934 load imb.: force 1.3% pme mesh/force 0.872
Step Time
193500 387.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.58192e+02 1.71335e+03 1.01580e+03 1.32559e+03 8.33756e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31299e+04 1.22727e+05 -6.89668e+03 -9.47226e+05 5.11507e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33764e+05 1.43595e+05 -6.90168e+05 -8.35239e+05 2.97956e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97963e+02 8.81099e+01 2.46858e-06
DD step 193999 vol min/aver 0.941 load imb.: force 1.9% pme mesh/force 0.868
Step Time
194000 388.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.67528e+02 1.70080e+03 1.03278e+03 1.32625e+03 8.02074e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32202e+04 1.21087e+05 -6.87183e+03 -9.43677e+05 5.19241e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31760e+05 1.44242e+05 -6.87518e+05 -8.35246e+05 2.99298e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96541e+02 -1.31932e+02 3.04538e-06
DD step 194499 vol min/aver 0.943 load imb.: force 1.1% pme mesh/force 0.870
Step Time
194500 389.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.45474e+02 1.70243e+03 1.04026e+03 1.36827e+03 8.18752e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33789e+04 1.21389e+05 -6.86152e+03 -9.44065e+05 5.18235e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31959e+05 1.43322e+05 -6.88637e+05 -8.35239e+05 2.97388e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95952e+02 -7.94660e+01 2.85693e-06
DD step 194999 vol min/aver 0.954 load imb.: force 0.9% pme mesh/force 0.867
Step Time
195000 390.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.13396e+02 1.80981e+03 1.02975e+03 1.37651e+03 8.18797e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32638e+04 1.21631e+05 -6.88048e+03 -9.43545e+05 5.14934e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31061e+05 1.44552e+05 -6.86509e+05 -8.35231e+05 2.99941e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97035e+02 2.67318e+01 3.06615e-06
DD step 195499 vol min/aver 0.944 load imb.: force 1.9% pme mesh/force 0.867
Step Time
195500 391.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.19544e+02 1.61962e+03 1.08431e+03 1.36822e+03 8.28774e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32545e+04 1.22350e+05 -6.89592e+03 -9.46027e+05 5.10136e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33106e+05 1.43343e+05 -6.89763e+05 -8.35249e+05 2.97431e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97919e+02 8.37950e+01 3.11766e-06
DD step 195999 vol min/aver 0.947 load imb.: force 1.9% pme mesh/force 0.858
Step Time
196000 392.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.50221e+02 1.69018e+03 1.02880e+03 1.30873e+03 8.39870e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32352e+04 1.21324e+05 -6.88202e+03 -9.46021e+05 4.98395e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34212e+05 1.43507e+05 -6.90705e+05 -8.35258e+05 2.97772e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97124e+02 -1.11363e+02 3.10468e-06
DD step 196499 vol min/aver 0.943 load imb.: force 1.3% pme mesh/force 0.867
Step Time
196500 393.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.02550e+02 1.70253e+03 1.02359e+03 1.34028e+03 7.86148e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33741e+04 1.21974e+05 -6.88018e+03 -9.45385e+05 5.22760e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32882e+05 1.43944e+05 -6.88938e+05 -8.35266e+05 2.98678e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97018e+02 -2.68220e+01 2.78023e-06
DD step 196999 vol min/aver 0.941 load imb.: force 3.9% pme mesh/force 0.858
step 197000 Turning off dynamic load balancing, because it is degrading performance.
Atom distribution over 18 domains: av 3203 stddev 53 min 3154 max 3257
Step Time
197000 394.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17983e+02 1.66756e+03 1.04239e+03 1.30045e+03 8.57192e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32777e+04 1.21295e+05 -6.87421e+03 -9.43270e+05 5.17046e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31271e+05 1.42710e+05 -6.88561e+05 -8.35237e+05 2.96118e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96677e+02 2.01877e+01 3.15335e-06
DD step 197499 load imb.: force 4.8% pme mesh/force 0.862
Step Time
197500 395.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.54254e+02 1.78580e+03 1.04562e+03 1.33543e+03 8.40101e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34072e+04 1.21831e+05 -6.87928e+03 -9.44484e+05 5.11495e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32064e+05 1.43924e+05 -6.88140e+05 -8.35249e+05 2.98637e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96966e+02 9.52033e+01 3.85041e-06
DD step 197999 load imb.: force 5.1% pme mesh/force 0.891
Step Time
198000 396.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.29465e+02 1.78493e+03 1.05357e+03 1.36999e+03 8.67429e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32397e+04 1.21424e+05 -6.86632e+03 -9.45452e+05 5.03813e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33290e+05 1.43564e+05 -6.89726e+05 -8.35240e+05 2.97891e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96226e+02 -2.93146e+01 3.10191e-06
DD step 198499 load imb.: force 7.2% pme mesh/force 0.866
Step Time
198500 397.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.70013e+02 1.62594e+03 1.03524e+03 1.35040e+03 7.99749e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32451e+04 1.22605e+05 -6.86921e+03 -9.46658e+05 5.12653e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33460e+05 1.42753e+05 -6.90707e+05 -8.35234e+05 2.96207e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96391e+02 -4.30222e-01 3.02217e-06
DD step 198999 load imb.: force 5.8% pme mesh/force 0.887
Step Time
199000 398.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.43809e+02 1.63558e+03 1.05390e+03 1.32481e+03 7.96417e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31893e+04 1.22054e+05 -6.87320e+03 -9.45873e+05 5.17739e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33149e+05 1.42807e+05 -6.90342e+05 -8.35235e+05 2.96320e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96619e+02 1.22238e+01 2.78353e-06
DD step 199499 load imb.: force 4.6% pme mesh/force 0.868
Step Time
199500 399.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.25955e+02 1.82023e+03 1.04722e+03 1.35425e+03 8.48875e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32725e+04 1.22981e+05 -6.87879e+03 -9.46965e+05 5.12508e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33114e+05 1.44076e+05 -6.89038e+05 -8.35236e+05 2.98954e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96939e+02 9.23097e+01 2.82215e-06
DD step 199999 load imb.: force 5.1% pme mesh/force 0.856
Step Time
200000 400.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10468e+02 1.67805e+03 1.03796e+03 1.31421e+03 8.59576e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32568e+04 1.19485e+05 -6.87328e+03 -9.43146e+05 5.03846e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33052e+05 1.43663e+05 -6.89389e+05 -8.35266e+05 2.98096e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96623e+02 -1.91838e+02 3.31477e-06
DD step 200499 load imb.: force 6.4% pme mesh/force 0.857
Step Time
200500 401.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.08246e+02 1.75159e+03 9.94622e+02 1.32157e+03 8.81489e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31055e+04 1.21101e+05 -6.87956e+03 -9.44299e+05 5.18338e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32243e+05 1.43950e+05 -6.88293e+05 -8.35242e+05 2.98691e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96982e+02 -1.05978e+01 3.71793e-06
DD step 200999 load imb.: force 6.5% pme mesh/force 0.866
Step Time
201000 402.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17577e+02 1.66851e+03 1.03641e+03 1.33549e+03 8.33923e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33144e+04 1.20598e+05 -6.88283e+03 -9.42950e+05 5.19106e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31665e+05 1.43477e+05 -6.88188e+05 -8.35260e+05 2.97711e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97170e+02 -5.60730e+01 3.11577e-06
DD step 201499 load imb.: force 4.7% pme mesh/force 0.852
Step Time
201500 403.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10311e+02 1.71114e+03 1.04692e+03 1.31905e+03 8.39545e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32262e+04 1.22995e+05 -6.87201e+03 -9.46253e+05 5.18056e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32449e+05 1.43023e+05 -6.89426e+05 -8.35242e+05 2.96768e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96551e+02 8.56430e+01 3.08913e-06
DD step 201999 load imb.: force 5.8% pme mesh/force 0.856
Step Time
202000 404.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.42165e+02 1.76593e+03 1.02966e+03 1.33812e+03 8.65600e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33584e+04 1.21990e+05 -6.86173e+03 -9.44811e+05 5.07418e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32226e+05 1.42629e+05 -6.89596e+05 -8.35237e+05 2.95951e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95964e+02 8.33530e+01 2.88752e-06
DD step 202499 load imb.: force 5.4% pme mesh/force 0.863
Step Time
202500 405.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.02054e+02 1.74112e+03 1.02051e+03 1.32956e+03 8.14327e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32674e+04 1.21657e+05 -6.85942e+03 -9.45060e+05 5.13413e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32688e+05 1.43013e+05 -6.89675e+05 -8.35240e+05 2.96747e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95832e+02 -1.01147e+02 3.02072e-06
DD step 202999 load imb.: force 5.6% pme mesh/force 0.871
Step Time
203000 406.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.62598e+02 1.72423e+03 1.04521e+03 1.36800e+03 8.33058e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34052e+04 1.23399e+05 -6.86082e+03 -9.46883e+05 5.07793e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32940e+05 1.44682e+05 -6.88258e+05 -8.35258e+05 3.00210e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95912e+02 1.08458e+02 3.72866e-06
DD step 203499 load imb.: force 6.6% pme mesh/force 0.862
Step Time
203500 407.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.88211e+02 1.73996e+03 1.03046e+03 1.33885e+03 8.09530e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33656e+04 1.19843e+05 -6.85998e+03 -9.42490e+05 5.07682e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31988e+05 1.43792e+05 -6.88196e+05 -8.35245e+05 2.98364e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95864e+02 -2.35706e+02 2.98843e-06
DD step 203999 load imb.: force 6.2% pme mesh/force 0.851
Step Time
204000 408.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.59808e+02 1.65422e+03 1.02818e+03 1.32786e+03 8.30966e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32968e+04 1.21092e+05 -6.88576e+03 -9.44578e+05 5.14784e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32821e+05 1.44215e+05 -6.88605e+05 -8.35246e+05 2.99242e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97337e+02 -7.53884e+01 2.97887e-06
DD step 204499 load imb.: force 6.8% pme mesh/force 0.861
Step Time
204500 409.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.19041e+02 1.62684e+03 1.01812e+03 1.32064e+03 8.70110e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33040e+04 1.19934e+05 -6.89866e+03 -9.43971e+05 5.03752e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33548e+05 1.42392e+05 -6.91156e+05 -8.35237e+05 2.95458e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98077e+02 -1.32670e+02 2.78043e-06
DD step 204999 load imb.: force 5.8% pme mesh/force 0.866
Step Time
205000 410.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.36667e+02 1.65673e+03 1.03449e+03 1.32970e+03 8.29539e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33300e+04 1.22812e+05 -6.90399e+03 -9.48212e+05 5.07447e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34873e+05 1.42839e+05 -6.92034e+05 -8.35234e+05 2.96385e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98382e+02 3.00673e+01 2.83073e-06
DD step 205499 load imb.: force 7.6% pme mesh/force 0.870
Step Time
205500 411.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.63935e+02 1.64268e+03 1.02826e+03 1.33460e+03 8.81428e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34104e+04 1.21589e+05 -6.87196e+03 -9.45966e+05 4.97954e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33928e+05 1.43264e+05 -6.90665e+05 -8.35231e+05 2.97267e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96548e+02 -8.64307e+01 2.94537e-06
DD step 205999 load imb.: force 5.7% pme mesh/force 0.863
Step Time
206000 412.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.62816e+02 1.76759e+03 1.02857e+03 1.30978e+03 8.03988e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34077e+04 1.23343e+05 -6.86876e+03 -9.46559e+05 5.02169e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32698e+05 1.43507e+05 -6.89191e+05 -8.35227e+05 2.97773e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96365e+02 8.05100e+01 2.95703e-06
DD step 206499 load imb.: force 6.8% pme mesh/force 0.859
Step Time
206500 413.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.48351e+02 1.75477e+03 1.00931e+03 1.31239e+03 8.61479e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32204e+04 1.22849e+05 -6.87970e+03 -9.47410e+05 5.16362e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33811e+05 1.44246e+05 -6.89565e+05 -8.35248e+05 2.99305e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96991e+02 7.22565e+01 2.86621e-06
DD step 206999 load imb.: force 7.1% pme mesh/force 0.859
Step Time
207000 414.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.72075e+02 1.74668e+03 1.03981e+03 1.34954e+03 8.59727e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32727e+04 1.21993e+05 -6.86873e+03 -9.44981e+05 5.21186e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32050e+05 1.44148e+05 -6.87902e+05 -8.35239e+05 2.99103e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96364e+02 5.43790e+01 3.10341e-06
DD step 207499 load imb.: force 5.5% pme mesh/force 0.872
Step Time
207500 415.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.84235e+02 1.74375e+03 1.03619e+03 1.34744e+03 7.86809e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32511e+04 1.21170e+05 -6.85824e+03 -9.45435e+05 5.07959e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33596e+05 1.43708e+05 -6.89889e+05 -8.35240e+05 2.98188e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95765e+02 -1.74888e+02 2.99909e-06
DD step 207999 load imb.: force 6.8% pme mesh/force 0.869
Step Time
208000 416.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.68950e+02 1.72596e+03 1.03261e+03 1.35101e+03 8.76458e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32974e+04 1.21747e+05 -6.86176e+03 -9.45110e+05 5.12849e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32639e+05 1.43881e+05 -6.88758e+05 -8.35236e+05 2.98549e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95966e+02 5.79190e+00 2.91728e-06
DD step 208499 load imb.: force 6.3% pme mesh/force 0.865
Step Time
208500 417.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.89825e+02 1.74051e+03 1.03212e+03 1.28617e+03 8.78631e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31764e+04 1.22517e+05 -6.89280e+03 -9.47211e+05 5.03073e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34106e+05 1.43315e+05 -6.90790e+05 -8.35230e+05 2.97374e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97741e+02 4.12014e+01 2.59425e-06
DD step 208999 load imb.: force 6.4% pme mesh/force 0.864
Step Time
209000 418.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.21841e+02 1.78898e+03 1.02350e+03 1.30195e+03 8.41509e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33299e+04 1.20325e+05 -6.90123e+03 -9.43334e+05 4.97112e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32491e+05 1.44575e+05 -6.87916e+05 -8.35246e+05 2.99988e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98224e+02 -3.50731e+01 2.93100e-06
DD step 209499 load imb.: force 5.8% pme mesh/force 0.872
Step Time
209500 419.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.45112e+02 1.65816e+03 1.04969e+03 1.31720e+03 8.70566e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32992e+04 1.22151e+05 -6.88878e+03 -9.46369e+05 5.13699e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33528e+05 1.42991e+05 -6.90538e+05 -8.35214e+05 2.96701e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97510e+02 8.99697e+01 2.91113e-06
DD step 209999 load imb.: force 5.2% pme mesh/force 0.863
Step Time
210000 420.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.43479e+02 1.69456e+03 1.04277e+03 1.35590e+03 8.45946e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32539e+04 1.20678e+05 -6.85624e+03 -9.43542e+05 5.11235e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32179e+05 1.42425e+05 -6.89754e+05 -8.35228e+05 2.95527e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95651e+02 -1.56692e+02 3.39962e-06
DD step 210499 load imb.: force 5.3% pme mesh/force 0.863
Step Time
210500 421.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.63065e+02 1.72072e+03 1.03265e+03 1.32784e+03 8.46976e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34305e+04 1.23632e+05 -6.85315e+03 -9.47967e+05 5.12845e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33700e+05 1.43529e+05 -6.90171e+05 -8.35222e+05 2.97817e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95475e+02 1.11200e+02 3.12901e-06
DD step 210999 load imb.: force 5.2% pme mesh/force 0.837
Step Time
211000 422.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.41712e+02 1.73511e+03 1.02043e+03 1.33967e+03 8.38419e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33370e+04 1.22375e+05 -6.88039e+03 -9.46803e+05 5.21588e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33554e+05 1.43527e+05 -6.90027e+05 -8.35225e+05 2.97814e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97030e+02 2.46669e+01 2.69377e-06
DD step 211499 load imb.: force 4.8% pme mesh/force 0.865
Step Time
211500 423.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.66399e+02 1.61276e+03 1.01767e+03 1.29686e+03 8.34401e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32444e+04 1.22305e+05 -6.86933e+03 -9.46639e+05 5.00217e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33917e+05 1.43718e+05 -6.90200e+05 -8.35254e+05 2.98209e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96398e+02 -1.58927e+01 3.27302e-06
DD step 211999 load imb.: force 7.2% pme mesh/force 0.843
Step Time
212000 424.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.29001e+02 1.70190e+03 1.04477e+03 1.32242e+03 8.21775e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33251e+04 1.22433e+05 -6.87630e+03 -9.47034e+05 5.16904e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33814e+05 1.43570e+05 -6.90244e+05 -8.35220e+05 2.97902e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96796e+02 -6.75778e+00 2.81836e-06
DD step 212499 load imb.: force 4.4% pme mesh/force 0.859
Step Time
212500 425.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.49552e+02 1.78059e+03 1.02614e+03 1.34756e+03 8.49892e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33745e+04 1.22056e+05 -6.91036e+03 -9.44954e+05 5.07746e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32252e+05 1.43784e+05 -6.88468e+05 -8.35249e+05 2.98347e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98748e+02 7.57878e+01 2.95635e-06
DD step 212999 load imb.: force 4.7% pme mesh/force 0.852
Step Time
213000 426.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.20589e+02 1.68745e+03 1.07808e+03 1.37468e+03 8.48477e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33051e+04 1.19865e+05 -6.88544e+03 -9.43190e+05 5.04851e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32658e+05 1.43783e+05 -6.88874e+05 -8.35236e+05 2.98346e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97319e+02 -1.96053e+02 3.11910e-06
DD step 213499 load imb.: force 5.8% pme mesh/force 0.855
Step Time
213500 427.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.41761e+02 1.71096e+03 1.05613e+03 1.29960e+03 8.33320e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34349e+04 1.22191e+05 -6.85897e+03 -9.46560e+05 5.12791e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33793e+05 1.42925e+05 -6.90868e+05 -8.35231e+05 2.96565e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95806e+02 8.80585e+00 2.72635e-06
DD step 213999 load imb.: force 6.5% pme mesh/force 0.875
Step Time
214000 428.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17902e+02 1.74119e+03 1.03387e+03 1.33423e+03 8.96579e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33303e+04 1.20313e+05 -6.84493e+03 -9.42865e+05 5.23262e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31671e+05 1.44779e+05 -6.86892e+05 -8.35233e+05 3.00412e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95007e+02 -1.37805e+02 3.80506e-06
DD step 214499 load imb.: force 5.9% pme mesh/force 0.857
Step Time
214500 429.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.79064e+02 1.69584e+03 1.06955e+03 1.33943e+03 8.40424e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34000e+04 1.22057e+05 -6.87601e+03 -9.46860e+05 5.06286e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34292e+05 1.43286e+05 -6.91005e+05 -8.35227e+05 2.97315e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96780e+02 -2.92577e+01 3.58262e-06
DD step 214999 load imb.: force 6.1% pme mesh/force 0.861
Step Time
215000 430.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.82099e+02 1.68971e+03 1.02720e+03 1.33363e+03 8.25585e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33249e+04 1.22275e+05 -6.88039e+03 -9.44625e+05 5.14924e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31648e+05 1.43804e+05 -6.87844e+05 -8.35213e+05 2.98389e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97030e+02 4.88884e+01 3.53297e-06
DD step 215499 load imb.: force 6.4% pme mesh/force 0.868
Step Time
215500 431.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.79792e+02 1.69663e+03 1.03736e+03 1.32097e+03 8.38537e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32368e+04 1.20519e+05 -6.85706e+03 -9.43947e+05 5.12137e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32727e+05 1.44379e+05 -6.88348e+05 -8.35240e+05 2.99582e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95698e+02 -1.02088e+02 3.30212e-06
DD step 215999 load imb.: force 6.2% pme mesh/force 0.867
Step Time
216000 432.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.88139e+02 1.75154e+03 1.03031e+03 1.24241e+03 7.99696e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33078e+04 1.20501e+05 -6.86918e+03 -9.43058e+05 5.10002e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32022e+05 1.43510e+05 -6.88512e+05 -8.35226e+05 2.97778e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96389e+02 -1.57093e+02 2.85141e-06
DD step 216499 load imb.: force 4.9% pme mesh/force 0.862
Step Time
216500 433.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.43021e+02 1.70580e+03 1.05530e+03 1.29841e+03 8.08683e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33887e+04 1.22550e+05 -6.87979e+03 -9.46090e+05 5.25144e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32846e+05 1.44004e+05 -6.88842e+05 -8.35224e+05 2.98804e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96996e+02 3.77794e+01 2.88883e-06
DD step 216999 load imb.: force 5.7% pme mesh/force 0.868
Step Time
217000 434.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.58430e+02 1.77606e+03 1.01862e+03 1.30782e+03 8.46624e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31962e+04 1.20884e+05 -6.88662e+03 -9.44636e+05 5.09350e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33033e+05 1.43951e+05 -6.89083e+05 -8.35226e+05 2.98693e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97387e+02 -4.90590e+01 3.01996e-06
DD step 217499 load imb.: force 5.7% pme mesh/force 0.858
Step Time
217500 435.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.45709e+02 1.82106e+03 1.05406e+03 1.28983e+03 8.33619e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33326e+04 1.21998e+05 -6.88110e+03 -9.47126e+05 5.09102e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34406e+05 1.43162e+05 -6.91244e+05 -8.35201e+05 2.97057e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97071e+02 5.78387e+00 2.89038e-06
DD step 217999 load imb.: force 6.6% pme mesh/force 0.870
Step Time
218000 436.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.77432e+02 1.75982e+03 1.04163e+03 1.31209e+03 8.44119e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33803e+04 1.21708e+05 -6.87515e+03 -9.46518e+05 4.88678e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34344e+05 1.43498e+05 -6.90846e+05 -8.35228e+05 2.97754e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96730e+02 -5.76299e+01 2.75316e-06
DD step 218499 load imb.: force 5.2% pme mesh/force 0.837
Step Time
218500 437.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.15110e+02 1.82360e+03 1.02529e+03 1.34061e+03 8.03487e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34005e+04 1.21877e+05 -6.88825e+03 -9.44892e+05 5.07426e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32321e+05 1.43704e+05 -6.88616e+05 -8.35206e+05 2.98182e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97480e+02 -1.19554e+00 3.18585e-06
DD step 218999 load imb.: force 5.6% pme mesh/force 0.857
Step Time
219000 438.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.42762e+02 1.68743e+03 1.03043e+03 1.35493e+03 8.42324e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32145e+04 1.20355e+05 -6.86640e+03 -9.44658e+05 5.13271e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33594e+05 1.42584e+05 -6.91010e+05 -8.35213e+05 2.95856e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96231e+02 -2.17523e+02 2.89298e-06
DD step 219499 load imb.: force 9.1% pme mesh/force 0.892
Step Time
219500 439.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.87195e+02 1.72716e+03 1.02552e+03 1.32119e+03 8.68993e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32438e+04 1.21625e+05 -6.86306e+03 -9.45274e+05 5.02902e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32997e+05 1.43143e+05 -6.89854e+05 -8.35217e+05 2.97018e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96040e+02 -3.20222e+01 3.01652e-06
DD step 219999 load imb.: force 6.0% pme mesh/force 0.859
step 220000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.0 %.
Step Time
220000 440.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.96614e+02 1.75537e+03 1.02295e+03 1.28435e+03 8.75841e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32110e+04 1.22624e+05 -6.86557e+03 -9.44805e+05 5.12058e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31402e+05 1.43836e+05 -6.87566e+05 -8.35225e+05 2.98455e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96183e+02 1.17975e+02 2.71738e-06
DD step 220499 vol min/aver 0.930 load imb.: force 1.5% pme mesh/force 0.869
Step Time
220500 441.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.14599e+02 1.68339e+03 1.04562e+03 1.35385e+03 8.63166e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32815e+04 1.21253e+05 -6.87835e+03 -9.45112e+05 5.15065e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33107e+05 1.42651e+05 -6.90456e+05 -8.35219e+05 2.95997e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96914e+02 -7.50351e+01 3.06814e-06
DD step 220999 vol min/aver 0.921 load imb.: force 1.0% pme mesh/force 0.867
Step Time
221000 442.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.55169e+02 1.76275e+03 1.03217e+03 1.28405e+03 8.71186e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32775e+04 1.21224e+05 -6.90413e+03 -9.44402e+05 5.08021e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32474e+05 1.44048e+05 -6.88426e+05 -8.35204e+05 2.98894e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98391e+02 4.68597e+01 2.91207e-06
DD step 221499 vol min/aver 0.933 load imb.: force 0.9% pme mesh/force 0.868
Step Time
221500 443.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.87782e+02 1.81377e+03 1.03593e+03 1.38589e+03 8.65563e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34698e+04 1.22349e+05 -6.87913e+03 -9.45630e+05 5.13853e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32503e+05 1.43856e+05 -6.88647e+05 -8.35201e+05 2.98496e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96958e+02 6.16903e+01 3.09225e-06
DD step 221999 vol min/aver 0.946 load imb.: force 1.9% pme mesh/force 0.862
Step Time
222000 444.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.32619e+02 1.79290e+03 1.03096e+03 1.32324e+03 8.20924e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32603e+04 1.23203e+05 -6.87854e+03 -9.45717e+05 5.08107e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31772e+05 1.43493e+05 -6.88278e+05 -8.35195e+05 2.97744e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96924e+02 1.55782e+02 3.31357e-06
DD step 222499 vol min/aver 0.942 load imb.: force 1.5% pme mesh/force 0.868
Step Time
222500 445.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.59209e+02 1.73039e+03 1.04974e+03 1.34007e+03 8.38555e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33872e+04 1.20712e+05 -6.88315e+03 -9.44538e+05 5.13297e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33145e+05 1.43573e+05 -6.89573e+05 -8.35219e+05 2.97908e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97188e+02 -7.01166e+01 2.88299e-06
DD step 222999 vol min/aver 0.935 load imb.: force 3.0% pme mesh/force 0.848
Step Time
223000 446.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.33757e+02 1.68744e+03 1.05664e+03 1.32870e+03 8.78648e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32984e+04 1.22950e+05 -6.88810e+03 -9.48721e+05 5.07774e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35194e+05 1.44010e+05 -6.91185e+05 -8.35230e+05 2.98815e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97472e+02 6.76824e+01 3.19957e-06
DD step 223499 vol min/aver 0.927 load imb.: force 1.5% pme mesh/force 0.865
Step Time
223500 447.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.39351e+02 1.76710e+03 1.04347e+03 1.28826e+03 8.37435e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33763e+04 1.23153e+05 -6.87191e+03 -9.47500e+05 5.21582e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33604e+05 1.43256e+05 -6.90348e+05 -8.35211e+05 2.97250e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96545e+02 9.70997e+01 2.71210e-06
DD step 223999 vol min/aver 0.929 load imb.: force 1.2% pme mesh/force 0.868
Step Time
224000 448.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.29407e+02 1.70167e+03 1.03470e+03 1.33248e+03 8.55608e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34654e+04 1.21158e+05 -6.85554e+03 -9.45247e+05 5.17854e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33478e+05 1.42896e+05 -6.90581e+05 -8.35225e+05 2.96505e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95611e+02 -1.26706e+02 2.88265e-06
DD step 224499 vol min/aver 0.938 load imb.: force 1.7% pme mesh/force 0.864
Step Time
224500 449.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.86639e+02 1.82377e+03 1.04752e+03 1.28282e+03 8.88260e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33502e+04 1.21348e+05 -6.87548e+03 -9.43896e+05 5.06194e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31882e+05 1.44312e+05 -6.87570e+05 -8.35212e+05 2.99442e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96749e+02 1.90318e+01 2.85971e-06
DD step 224999 vol min/aver 0.924 load imb.: force 1.1% pme mesh/force 0.868
Step Time
225000 450.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.54428e+02 1.74784e+03 1.05887e+03 1.31929e+03 8.16757e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32161e+04 1.21289e+05 -6.88210e+03 -9.44517e+05 5.19223e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32337e+05 1.44050e+05 -6.88287e+05 -8.35219e+05 2.98898e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97128e+02 -1.40274e+01 3.47117e-06
DD step 225499 vol min/aver 0.932 load imb.: force 1.2% pme mesh/force 0.870
Step Time
225500 451.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.98405e+02 1.61851e+03 1.04204e+03 1.28941e+03 9.23400e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31889e+04 1.20632e+05 -6.88060e+03 -9.44021e+05 5.03187e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32755e+05 1.42958e+05 -6.89797e+05 -8.35211e+05 2.96633e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97042e+02 -6.39667e+01 2.52611e-06
DD step 225999 vol min/aver 0.908 load imb.: force 1.0% pme mesh/force 0.870
Step Time
226000 452.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.66184e+02 1.93580e+03 1.02820e+03 1.28304e+03 8.72841e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33722e+04 1.21552e+05 -6.88051e+03 -9.45122e+05 5.12770e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32709e+05 1.43828e+05 -6.88881e+05 -8.35198e+05 2.98438e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97037e+02 -3.61496e-01 2.96105e-06
DD step 226499 vol min/aver 0.931 load imb.: force 1.3% pme mesh/force 0.868
Step Time
226500 453.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.08490e+02 1.81169e+03 1.03087e+03 1.33071e+03 8.58992e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32827e+04 1.21894e+05 -6.86266e+03 -9.44500e+05 5.19359e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31617e+05 1.44328e+05 -6.87290e+05 -8.35204e+05 2.99475e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96017e+02 3.30424e+01 3.05337e-06
DD step 226999 vol min/aver 0.947 load imb.: force 1.1% pme mesh/force 0.868
Step Time
227000 454.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.49092e+02 1.80615e+03 1.02750e+03 1.26164e+03 8.52273e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33436e+04 1.21361e+05 -6.86875e+03 -9.45558e+05 5.19027e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33422e+05 1.44355e+05 -6.89067e+05 -8.35233e+05 2.99532e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96365e+02 -9.72281e+01 2.74605e-06
DD step 227499 vol min/aver 0.938 load imb.: force 1.4% pme mesh/force 0.867
Step Time
227500 455.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.54254e+02 1.74003e+03 1.03425e+03 1.35559e+03 8.50916e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32781e+04 1.22352e+05 -6.88722e+03 -9.47712e+05 5.11088e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34679e+05 1.44316e+05 -6.90363e+05 -8.35237e+05 2.99451e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97421e+02 7.01910e+01 2.76046e-06
DD step 227999 vol min/aver 0.939 load imb.: force 4.2% pme mesh/force 0.883
Step Time
228000 456.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.44035e+02 1.66519e+03 1.04399e+03 1.31311e+03 8.54906e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32438e+04 1.20763e+05 -6.85563e+03 -9.43582e+05 5.28269e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31915e+05 1.43250e+05 -6.88665e+05 -8.35217e+05 2.97239e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95616e+02 -1.26578e+02 3.02950e-06
DD step 228499 vol min/aver 0.933 load imb.: force 1.5% pme mesh/force 0.868
Step Time
228500 457.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.12868e+02 1.80944e+03 1.04029e+03 1.33583e+03 8.48463e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34246e+04 1.20727e+05 -6.86043e+03 -9.43662e+05 5.18662e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32186e+05 1.43925e+05 -6.88261e+05 -8.35204e+05 2.98640e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95890e+02 -8.94198e+01 2.86961e-06
DD step 228999 vol min/aver 0.952 load imb.: force 1.2% pme mesh/force 0.865
Step Time
229000 458.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.98224e+02 1.65729e+03 1.04351e+03 1.32900e+03 8.38007e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31670e+04 1.23202e+05 -6.89515e+03 -9.48713e+05 5.02860e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34878e+05 1.43623e+05 -6.91255e+05 -8.35223e+05 2.98014e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97875e+02 7.39164e+01 2.91244e-06
DD step 229499 vol min/aver 0.952 load imb.: force 2.1% pme mesh/force 0.869
Step Time
229500 459.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.78805e+02 1.76101e+03 1.02897e+03 1.28355e+03 8.82519e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33618e+04 1.22684e+05 -6.88580e+03 -9.47111e+05 5.13509e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33805e+05 1.42897e+05 -6.90908e+05 -8.35211e+05 2.96506e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97340e+02 9.82598e+01 2.63716e-06
DD step 229999 vol min/aver 0.946 load imb.: force 1.4% pme mesh/force 0.868
Step Time
230000 460.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.06249e+02 1.73962e+03 1.06372e+03 1.34873e+03 8.22789e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32977e+04 1.22738e+05 -6.88197e+03 -9.47044e+05 5.12622e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33678e+05 1.44005e+05 -6.89674e+05 -8.35227e+05 2.98805e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97120e+02 8.44292e+01 3.56115e-06
DD step 230499 vol min/aver 0.942 load imb.: force 1.4% pme mesh/force 0.888
Step Time
230500 461.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.04408e+02 1.64648e+03 1.02196e+03 1.33195e+03 8.37800e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32883e+04 1.21425e+05 -6.86761e+03 -9.46473e+05 5.14408e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34417e+05 1.42998e+05 -6.91419e+05 -8.35218e+05 2.96716e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96299e+02 -1.33212e+02 3.06996e-06
DD step 230999 vol min/aver 0.930 load imb.: force 1.2% pme mesh/force 0.867
Step Time
231000 462.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.85041e+02 1.63942e+03 1.02652e+03 1.32778e+03 8.15674e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32888e+04 1.21073e+05 -6.86872e+03 -9.45119e+05 5.06428e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33545e+05 1.43551e+05 -6.89994e+05 -8.35218e+05 2.97864e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96363e+02 -1.05607e+02 2.89105e-06
DD step 231499 vol min/aver 0.962 load imb.: force 1.2% pme mesh/force 0.864
Step Time
231500 463.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.70645e+02 1.73268e+03 1.05303e+03 1.38600e+03 8.31199e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34710e+04 1.23136e+05 -6.88562e+03 -9.46694e+05 5.14018e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33001e+05 1.43604e+05 -6.89397e+05 -8.35226e+05 2.97973e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97329e+02 1.72882e+02 3.81122e-06
DD step 231999 vol min/aver 0.954 load imb.: force 1.8% pme mesh/force 0.867
Step Time
232000 464.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.52629e+02 1.59584e+03 1.04457e+03 1.33416e+03 8.34179e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32691e+04 1.22983e+05 -6.86698e+03 -9.48790e+05 5.14119e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35240e+05 1.43520e+05 -6.91720e+05 -8.35219e+05 2.97800e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96264e+02 -1.56754e-01 2.98209e-06
DD step 232499 vol min/aver 0.950 load imb.: force 1.0% pme mesh/force 0.871
Step Time
232500 465.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.84621e+02 1.62097e+03 1.06604e+03 1.34589e+03 8.51120e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31955e+04 1.21992e+05 -6.83143e+03 -9.44767e+05 5.04450e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32088e+05 1.43896e+05 -6.88192e+05 -8.35199e+05 2.98580e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94239e+02 -9.45376e+01 3.02381e-06
DD step 232999 vol min/aver 0.934 load imb.: force 2.6% pme mesh/force 0.874
Step Time
233000 466.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.78663e+02 1.64051e+03 1.02722e+03 1.34840e+03 8.65442e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33262e+04 1.22942e+05 -6.86949e+03 -9.46198e+05 5.11381e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32578e+05 1.44540e+05 -6.88037e+05 -8.35199e+05 2.99917e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96407e+02 1.16219e+02 3.56929e-06
DD step 233499 vol min/aver 0.928 load imb.: force 1.7% pme mesh/force 0.866
Step Time
233500 467.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.05358e+02 1.73665e+03 1.02404e+03 1.28364e+03 8.71496e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33009e+04 1.21956e+05 -6.89291e+03 -9.46726e+05 4.96583e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34277e+05 1.43167e+05 -6.91110e+05 -8.35200e+05 2.97066e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97747e+02 4.03586e+01 3.97824e-06
DD step 233999 vol min/aver 0.938 load imb.: force 1.4% pme mesh/force 0.863
Step Time
234000 468.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.50089e+02 1.74165e+03 1.03774e+03 1.31383e+03 8.29464e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31799e+04 1.22914e+05 -6.88298e+03 -9.47198e+05 5.02479e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33649e+05 1.43855e+05 -6.89793e+05 -8.35198e+05 2.98495e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97178e+02 6.69338e+01 2.73011e-06
DD step 234499 vol min/aver 0.938 load imb.: force 1.4% pme mesh/force 0.867
Step Time
234500 469.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.53216e+02 1.60906e+03 1.05836e+03 1.40230e+03 8.08645e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33401e+04 1.23031e+05 -6.86225e+03 -9.45650e+05 5.10880e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32080e+05 1.42822e+05 -6.89259e+05 -8.35208e+05 2.96350e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95994e+02 1.35018e+02 2.81535e-06
DD step 234999 vol min/aver 0.929 load imb.: force 1.1% pme mesh/force 0.869
Step Time
235000 470.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.78609e+02 1.61282e+03 1.02901e+03 1.32013e+03 8.58992e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31432e+04 1.22956e+05 -6.85728e+03 -9.46021e+05 5.01708e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32449e+05 1.42452e+05 -6.89997e+05 -8.35191e+05 2.95584e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95710e+02 6.83103e+01 2.68805e-06
DD step 235499 vol min/aver 0.923 load imb.: force 3.3% pme mesh/force 0.868
Step Time
235500 471.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.73477e+02 1.78056e+03 1.03973e+03 1.32075e+03 8.63948e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33178e+04 1.20475e+05 -6.86628e+03 -9.42742e+05 5.11104e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31561e+05 1.43321e+05 -6.88240e+05 -8.35210e+05 2.97387e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96224e+02 -1.07952e+02 2.88302e-06
DD step 235999 vol min/aver 0.935 load imb.: force 2.2% pme mesh/force 0.874
Step Time
236000 472.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67641e+02 1.73894e+03 1.03125e+03 1.30018e+03 8.30131e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31446e+04 1.22128e+05 -6.87917e+03 -9.44870e+05 5.16239e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31935e+05 1.43941e+05 -6.87994e+05 -8.35221e+05 2.98673e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96960e+02 4.60602e+01 3.20474e-06
DD step 236499 vol min/aver 0.934 load imb.: force 1.0% pme mesh/force 0.864
Step Time
236500 473.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.31236e+02 1.74955e+03 1.04011e+03 1.37230e+03 8.12869e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33975e+04 1.23023e+05 -6.88480e+03 -9.45968e+05 5.17481e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32246e+05 1.43657e+05 -6.88589e+05 -8.35196e+05 2.98084e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97283e+02 1.74066e+02 2.94256e-06
DD step 236999 vol min/aver 0.945 load imb.: force 0.9% pme mesh/force 0.868
Step Time
237000 474.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.53222e+02 1.73415e+03 1.02234e+03 1.31477e+03 8.09761e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33060e+04 1.20361e+05 -6.87656e+03 -9.43609e+05 5.25755e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32539e+05 1.42717e+05 -6.89821e+05 -8.35204e+05 2.96134e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96811e+02 -1.96213e+02 3.08266e-06
DD step 237499 vol min/aver 0.951 load imb.: force 1.7% pme mesh/force 0.859
Step Time
237500 475.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.54625e+02 1.64715e+03 1.05239e+03 1.36227e+03 8.20599e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32933e+04 1.19935e+05 -6.88234e+03 -9.42738e+05 5.05826e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32183e+05 1.44676e+05 -6.87507e+05 -8.35217e+05 3.00199e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97141e+02 -1.16731e+02 3.11255e-06
DD step 237999 vol min/aver 0.938 load imb.: force 1.2% pme mesh/force 0.864
Step Time
238000 476.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.61818e+02 1.67780e+03 1.04238e+03 1.32280e+03 8.16139e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33419e+04 1.22132e+05 -6.88361e+03 -9.46716e+05 5.07781e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34111e+05 1.43172e+05 -6.90938e+05 -8.35211e+05 2.97078e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97214e+02 -4.59028e+01 3.10947e-06
DD step 238499 vol min/aver 0.934 load imb.: force 1.4% pme mesh/force 0.862
Step Time
238500 477.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.35362e+02 1.71732e+03 1.05963e+03 1.31267e+03 8.31099e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32414e+04 1.21618e+05 -6.88665e+03 -9.46051e+05 5.08190e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33822e+05 1.44531e+05 -6.89292e+05 -8.35215e+05 2.99897e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97388e+02 -2.70802e+00 3.29293e-06
DD step 238999 vol min/aver 0.935 load imb.: force 1.5% pme mesh/force 0.871
Step Time
239000 478.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.94602e+02 1.73231e+03 1.03092e+03 1.31429e+03 8.54412e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33211e+04 1.21354e+05 -6.86110e+03 -9.45435e+05 5.06503e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33572e+05 1.43252e+05 -6.90320e+05 -8.35214e+05 2.97243e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95928e+02 -1.00536e+02 2.79825e-06
DD step 239499 vol min/aver 0.936 load imb.: force 0.9% pme mesh/force 0.872
Step Time
239500 479.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.64976e+02 1.69922e+03 1.04337e+03 1.34387e+03 8.69024e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33035e+04 1.21722e+05 -6.84773e+03 -9.46420e+05 5.10123e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34027e+05 1.43231e+05 -6.90796e+05 -8.35194e+05 2.97200e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95166e+02 -7.92976e+01 3.02995e-06
DD step 239999 vol min/aver 0.918 load imb.: force 1.2% pme mesh/force 0.869
Step Time
240000 480.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.63479e+02 1.77209e+03 1.02314e+03 1.32506e+03 8.23132e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32900e+04 1.20337e+05 -6.87764e+03 -9.43161e+05 5.16802e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32117e+05 1.43638e+05 -6.88479e+05 -8.35198e+05 2.98043e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96873e+02 -1.02142e+02 3.75932e-06
DD step 240499 vol min/aver 0.923 load imb.: force 0.7% pme mesh/force 0.896
Step Time
240500 481.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.36357e+02 1.66440e+03 1.03964e+03 1.32556e+03 8.16122e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33633e+04 1.22938e+05 -6.89916e+03 -9.46721e+05 5.22174e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33142e+05 1.43014e+05 -6.90128e+05 -8.35203e+05 2.96749e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98105e+02 1.34415e+02 3.17666e-06
DD step 240999 vol min/aver 0.931 load imb.: force 1.3% pme mesh/force 0.868
Step Time
241000 482.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.07081e+02 1.71602e+03 1.03437e+03 1.36187e+03 8.73644e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33932e+04 1.22243e+05 -6.87929e+03 -9.45092e+05 5.09883e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32230e+05 1.43689e+05 -6.88541e+05 -8.35199e+05 2.98150e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96967e+02 7.99869e+01 2.98064e-06
DD step 241499 vol min/aver 0.937 load imb.: force 0.9% pme mesh/force 0.867
Step Time
241500 483.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.28250e+02 1.65874e+03 1.06006e+03 1.34131e+03 8.45330e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32810e+04 1.20439e+05 -6.86317e+03 -9.44094e+05 5.12263e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33043e+05 1.42981e+05 -6.90062e+05 -8.35204e+05 2.96681e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96046e+02 -1.68507e+02 2.67471e-06
DD step 241999 vol min/aver 0.947 load imb.: force 1.3% pme mesh/force 0.863
Step Time
242000 484.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.94492e+02 1.68224e+03 1.04147e+03 1.31994e+03 8.60100e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34076e+04 1.22351e+05 -6.89221e+03 -9.45759e+05 5.18949e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32720e+05 1.42340e+05 -6.90379e+05 -8.35182e+05 2.95352e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97707e+02 1.39391e+02 3.04725e-06
DD step 242499 vol min/aver 0.946 load imb.: force 1.6% pme mesh/force 0.865
Step Time
242500 485.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.55392e+02 1.69238e+03 1.03616e+03 1.31629e+03 8.58507e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32326e+04 1.21306e+05 -6.87189e+03 -9.44413e+05 5.09817e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32355e+05 1.44168e+05 -6.88187e+05 -8.35188e+05 2.99145e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96544e+02 -4.95530e+01 2.73918e-06
DD step 242999 vol min/aver 0.948 load imb.: force 1.4% pme mesh/force 0.895
Step Time
243000 486.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.08005e+02 1.65707e+03 1.04580e+03 1.32596e+03 8.79358e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33112e+04 1.21352e+05 -6.87278e+03 -9.44614e+05 5.08808e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32542e+05 1.43329e+05 -6.89213e+05 -8.35190e+05 2.97402e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96595e+02 7.92992e+00 3.27631e-06
DD step 243499 vol min/aver 0.939 load imb.: force 1.7% pme mesh/force 0.865
Step Time
243500 487.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.69043e+02 1.67608e+03 1.04641e+03 1.34705e+03 8.83221e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34123e+04 1.21401e+05 -6.89232e+03 -9.45581e+05 5.26275e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33400e+05 1.44047e+05 -6.89353e+05 -8.35202e+05 2.98893e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97713e+02 -3.53133e+00 3.29692e-06
DD step 243999 vol min/aver 0.944 load imb.: force 0.9% pme mesh/force 0.867
Step Time
244000 488.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.53249e+02 1.68473e+03 1.04984e+03 1.32467e+03 8.39505e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32433e+04 1.20841e+05 -6.87626e+03 -9.45027e+05 5.08226e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33572e+05 1.43906e+05 -6.89666e+05 -8.35213e+05 2.98600e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96794e+02 -1.30887e+02 2.98150e-06
DD step 244499 vol min/aver 0.948 load imb.: force 2.0% pme mesh/force 0.869
Step Time
244500 489.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.09591e+02 1.73603e+03 1.04271e+03 1.34108e+03 8.29293e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33271e+04 1.22067e+05 -6.87682e+03 -9.45449e+05 5.10709e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32720e+05 1.43471e+05 -6.89249e+05 -8.35190e+05 2.97698e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96826e+02 8.35916e+00 3.22535e-06
DD step 244999 vol min/aver 0.936 load imb.: force 1.4% pme mesh/force 0.867
Step Time
245000 490.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.25611e+02 1.69681e+03 1.04751e+03 1.37103e+03 8.47948e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33003e+04 1.22397e+05 -6.87155e+03 -9.46312e+05 5.04754e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33251e+05 1.44183e+05 -6.89068e+05 -8.35200e+05 2.99175e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96525e+02 1.12236e+02 2.85891e-06
DD step 245499 vol min/aver 0.940 load imb.: force 1.6% pme mesh/force 0.864
Step Time
245500 491.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.61772e+02 1.76044e+03 1.05031e+03 1.29324e+03 8.25558e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33567e+04 1.22711e+05 -6.86806e+03 -9.46344e+05 5.10500e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32862e+05 1.44178e+05 -6.88684e+05 -8.35196e+05 2.99165e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96325e+02 7.34514e+01 2.77352e-06
DD step 245999 vol min/aver 0.944 load imb.: force 1.2% pme mesh/force 0.864
Step Time
246000 492.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.69995e+02 1.78942e+03 1.04477e+03 1.28522e+03 8.54801e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33106e+04 1.21910e+05 -6.87563e+03 -9.45730e+05 5.06404e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33198e+05 1.44064e+05 -6.89134e+05 -8.35187e+05 2.98927e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96758e+02 -7.99335e+00 2.95816e-06
DD step 246499 vol min/aver 0.943 load imb.: force 1.4% pme mesh/force 0.868
Step Time
246500 493.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.30219e+02 1.74298e+03 1.02997e+03 1.36431e+03 8.58578e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33894e+04 1.22590e+05 -6.88076e+03 -9.46460e+05 5.09360e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33220e+05 1.43917e+05 -6.89303e+05 -8.35190e+05 2.98623e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97051e+02 7.56894e+01 2.90504e-06
DD step 246999 vol min/aver 0.960 load imb.: force 0.9% pme mesh/force 0.869
Step Time
247000 494.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.38914e+02 1.72497e+03 1.06904e+03 1.34208e+03 8.68462e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33941e+04 1.22244e+05 -6.84613e+03 -9.45636e+05 5.13662e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32653e+05 1.44056e+05 -6.88596e+05 -8.35188e+05 2.98912e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95075e+02 -8.93823e+00 3.05920e-06
DD step 247499 vol min/aver 0.959 load imb.: force 0.9% pme mesh/force 0.866
Step Time
247500 495.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.30880e+02 1.72812e+03 1.05135e+03 1.34612e+03 8.46485e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34053e+04 1.21493e+05 -6.86762e+03 -9.44890e+05 5.06972e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32797e+05 1.44213e+05 -6.88584e+05 -8.35194e+05 2.99238e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96300e+02 -2.76860e+01 3.01123e-06
DD step 247999 vol min/aver 0.954 load imb.: force 3.9% pme mesh/force 0.862
Step Time
248000 496.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.70155e+02 1.66720e+03 1.00706e+03 1.38385e+03 8.63693e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32092e+04 1.24063e+05 -6.90253e+03 -9.47838e+05 5.09138e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33104e+05 1.43279e+05 -6.89825e+05 -8.35178e+05 2.97299e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98298e+02 3.33390e+02 3.38087e-06
DD step 248499 vol min/aver 0.940 load imb.: force 1.3% pme mesh/force 0.861
Step Time
248500 497.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.10027e+02 1.83388e+03 1.00355e+03 1.23120e+03 8.44864e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33343e+04 1.20847e+05 -6.87417e+03 -9.43475e+05 5.07804e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32035e+05 1.43322e+05 -6.88714e+05 -8.35187e+05 2.97387e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96674e+02 -9.20200e+01 3.22706e-06
DD step 248999 vol min/aver 0.939 load imb.: force 2.7% pme mesh/force 0.865
Step Time
249000 498.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.84910e+02 1.71217e+03 1.03444e+03 1.32216e+03 8.19823e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33376e+04 1.20534e+05 -6.88722e+03 -9.43777e+05 5.04062e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32653e+05 1.44041e+05 -6.88612e+05 -8.35190e+05 2.98881e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97421e+02 -7.84121e+01 2.76851e-06
DD step 249499 vol min/aver 0.945 load imb.: force 1.4% pme mesh/force 0.862
Step Time
249500 499.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.52849e+02 1.67172e+03 1.03951e+03 1.36404e+03 8.01403e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31625e+04 1.21784e+05 -6.89308e+03 -9.45833e+05 4.98434e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33491e+05 1.44901e+05 -6.88590e+05 -8.35203e+05 3.00666e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97756e+02 -1.18784e+01 2.78744e-06
DD step 249999 vol min/aver 0.926 load imb.: force 0.8% pme mesh/force 0.865
Step Time
250000 500.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.70633e+02 1.74935e+03 1.02927e+03 1.31003e+03 8.32114e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34296e+04 1.23020e+05 -6.88948e+03 -9.47253e+05 5.02993e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33831e+05 1.44056e+05 -6.89775e+05 -8.35186e+05 2.98911e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97550e+02 1.29373e+02 2.66025e-06
DD step 250499 vol min/aver 0.925 load imb.: force 1.5% pme mesh/force 0.870
Step Time
250500 501.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.25730e+02 1.78389e+03 1.04497e+03 1.32541e+03 8.62374e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32756e+04 1.21037e+05 -6.89362e+03 -9.44415e+05 5.06244e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32643e+05 1.44492e+05 -6.88151e+05 -8.35206e+05 2.99816e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97788e+02 -1.53000e+00 3.00826e-06
DD step 250999 vol min/aver 0.917 load imb.: force 0.8% pme mesh/force 0.871
Step Time
251000 502.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.55024e+02 1.74327e+03 1.03242e+03 1.33870e+03 8.57445e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33336e+04 1.21901e+05 -6.88273e+03 -9.45398e+05 5.03634e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32949e+05 1.43508e+05 -6.89441e+05 -8.35180e+05 2.97775e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97164e+02 6.56677e+01 3.22112e-06
DD step 251499 vol min/aver 0.924 load imb.: force 2.7% pme mesh/force 0.906
Step Time
251500 503.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.68829e+02 1.74092e+03 1.01236e+03 1.32006e+03 8.72049e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32828e+04 1.21820e+05 -6.85931e+03 -9.45243e+05 5.19564e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32655e+05 1.43027e+05 -6.89628e+05 -8.35187e+05 2.96777e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95826e+02 -1.79995e+01 2.68261e-06
DD step 251999 vol min/aver 0.924 load imb.: force 1.3% pme mesh/force 0.865
Step Time
252000 504.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.98642e+02 1.72697e+03 1.03367e+03 1.33529e+03 8.05089e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33670e+04 1.23496e+05 -6.88039e+03 -9.48229e+05 5.17739e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34104e+05 1.44205e+05 -6.89899e+05 -8.35194e+05 2.99220e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97030e+02 8.27734e+01 3.92702e-06
DD step 252499 vol min/aver 0.906 load imb.: force 1.4% pme mesh/force 0.869
Step Time
252500 505.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.21848e+02 1.66131e+03 1.04221e+03 1.34304e+03 8.44429e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32047e+04 1.22388e+05 -6.88465e+03 -9.46101e+05 5.05945e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32930e+05 1.43501e+05 -6.89429e+05 -8.35182e+05 2.97760e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97274e+02 7.76012e+01 3.30758e-06
DD step 252999 vol min/aver 0.929 load imb.: force 1.0% pme mesh/force 0.871
Step Time
253000 506.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.65957e+02 1.74453e+03 1.01908e+03 1.32732e+03 8.86523e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32981e+04 1.21064e+05 -6.87871e+03 -9.43687e+05 5.11380e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31842e+05 1.43854e+05 -6.87989e+05 -8.35188e+05 2.98491e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96934e+02 -4.24887e+00 2.80938e-06
DD step 253499 vol min/aver 0.926 load imb.: force 1.5% pme mesh/force 0.867
Step Time
253500 507.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.99604e+02 1.67497e+03 1.02166e+03 1.35200e+03 8.25348e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33384e+04 1.21136e+05 -6.88321e+03 -9.44792e+05 5.12363e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33080e+05 1.43583e+05 -6.89497e+05 -8.35200e+05 2.97930e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97191e+02 -6.27084e+01 2.97296e-06
DD step 253999 vol min/aver 0.939 load imb.: force 0.9% pme mesh/force 0.900
Step Time
254000 508.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.46547e+02 1.69195e+03 1.05116e+03 1.36270e+03 8.43704e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33616e+04 1.21324e+05 -6.86877e+03 -9.45195e+05 5.08588e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33219e+05 1.43713e+05 -6.89506e+05 -8.35191e+05 2.98200e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96366e+02 -1.27090e+02 3.11454e-06
DD step 254499 vol min/aver 0.941 load imb.: force 0.9% pme mesh/force 0.869
Step Time
254500 509.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.88023e+02 1.65117e+03 1.05239e+03 1.35552e+03 8.30174e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33192e+04 1.21805e+05 -6.86300e+03 -9.45645e+05 5.07012e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33275e+05 1.43994e+05 -6.89281e+05 -8.35196e+05 2.98782e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96037e+02 -3.40354e+01 3.04802e-06
DD step 254999 vol min/aver 0.935 load imb.: force 2.5% pme mesh/force 0.878
Step Time
255000 510.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.25314e+02 1.66060e+03 1.03190e+03 1.33706e+03 8.51913e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33568e+04 1.21459e+05 -6.88177e+03 -9.45924e+05 5.14372e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33853e+05 1.44591e+05 -6.89262e+05 -8.35196e+05 3.00022e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97109e+02 -1.32497e+01 3.31715e-06
DD step 255499 vol min/aver 0.937 load imb.: force 1.2% pme mesh/force 0.866
Step Time
255500 511.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.31187e+02 1.69391e+03 1.02182e+03 1.33039e+03 8.91023e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34177e+04 1.22529e+05 -6.88079e+03 -9.46463e+05 5.08365e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33380e+05 1.43110e+05 -6.90270e+05 -8.35174e+05 2.96948e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97053e+02 9.69874e+01 2.84807e-06
DD step 255999 vol min/aver 0.938 load imb.: force 1.0% pme mesh/force 0.867
Step Time
256000 512.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.77426e+02 1.75184e+03 1.02731e+03 1.36025e+03 8.35036e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34536e+04 1.21516e+05 -6.87900e+03 -9.44698e+05 5.06805e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32695e+05 1.43126e+05 -6.89569e+05 -8.35196e+05 2.96981e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96951e+02 2.23863e+01 3.02770e-06
DD step 256499 vol min/aver 0.932 load imb.: force 3.0% pme mesh/force 0.875
Step Time
256500 513.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.74358e+02 1.69456e+03 1.04690e+03 1.39269e+03 8.25540e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33089e+04 1.22629e+05 -6.86880e+03 -9.47790e+05 5.12527e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34579e+05 1.44653e+05 -6.89927e+05 -8.35201e+05 3.00149e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96368e+02 4.38564e+01 3.19770e-06
DD step 256999 vol min/aver 0.936 load imb.: force 1.5% pme mesh/force 0.868
Step Time
257000 514.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.05024e+02 1.63543e+03 1.05397e+03 1.34502e+03 8.23350e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32554e+04 1.21504e+05 -6.87273e+03 -9.45171e+05 5.12852e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33004e+05 1.43206e+05 -6.89797e+05 -8.35198e+05 2.97149e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96592e+02 -8.91903e+01 3.20491e-06
DD step 257499 vol min/aver 0.937 load imb.: force 0.9% pme mesh/force 0.869
Step Time
257500 515.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.99570e+02 1.77149e+03 1.03845e+03 1.34825e+03 7.93619e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32691e+04 1.21346e+05 -6.88901e+03 -9.45842e+05 5.09871e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33704e+05 1.43353e+05 -6.90351e+05 -8.35181e+05 2.97452e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97524e+02 -9.98878e+01 3.53381e-06
DD step 257999 vol min/aver 0.922 load imb.: force 1.5% pme mesh/force 0.866
Step Time
258000 516.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.49402e+02 1.67406e+03 1.09027e+03 1.38905e+03 8.28013e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33217e+04 1.21158e+05 -6.88390e+03 -9.44795e+05 5.12424e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32888e+05 1.43336e+05 -6.89551e+05 -8.35201e+05 2.97418e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97231e+02 -1.69055e+01 3.25244e-06
DD step 258499 vol min/aver 0.929 load imb.: force 1.7% pme mesh/force 0.869
Step Time
258500 517.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.16182e+02 1.71954e+03 1.05048e+03 1.33695e+03 8.52956e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32797e+04 1.21245e+05 -6.86894e+03 -9.45268e+05 5.12135e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33274e+05 1.43650e+05 -6.89624e+05 -8.35208e+05 2.98069e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96376e+02 -1.04513e+02 3.39975e-06
DD step 258999 vol min/aver 0.932 load imb.: force 3.1% pme mesh/force 0.874
Step Time
259000 518.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.63081e+02 1.66396e+03 1.05665e+03 1.30654e+03 8.08744e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32833e+04 1.21876e+05 -6.86943e+03 -9.46448e+05 5.07527e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33950e+05 1.42951e+05 -6.90999e+05 -8.35175e+05 2.96619e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96404e+02 -1.05759e+02 3.01130e-06
DD step 259499 vol min/aver 0.919 load imb.: force 1.7% pme mesh/force 0.867
Step Time
259500 519.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.32385e+02 1.66805e+03 1.02705e+03 1.35314e+03 8.62922e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32851e+04 1.21831e+05 -6.86340e+03 -9.44595e+05 5.06189e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32107e+05 1.43718e+05 -6.88389e+05 -8.35198e+05 2.98210e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96059e+02 2.13364e+01 2.93017e-06
DD step 259999 vol min/aver 0.928 load imb.: force 1.0% pme mesh/force 0.873
Step Time
260000 520.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.61265e+02 1.75500e+03 1.02591e+03 1.32972e+03 8.49967e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32805e+04 1.20066e+05 -6.84893e+03 -9.42409e+05 5.20794e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31543e+05 1.43188e+05 -6.88355e+05 -8.35197e+05 2.97111e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95234e+02 -1.85715e+02 3.40833e-06
DD step 260499 vol min/aver 0.940 load imb.: force 1.1% pme mesh/force 0.869
Step Time
260500 521.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.79068e+02 1.70660e+03 1.04566e+03 1.38953e+03 8.24895e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33594e+04 1.22282e+05 -6.86938e+03 -9.45501e+05 5.18164e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32421e+05 1.43803e+05 -6.88618e+05 -8.35184e+05 2.98386e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96401e+02 1.09352e+01 3.29460e-06
DD step 260999 vol min/aver 0.933 load imb.: force 1.3% pme mesh/force 0.869
Step Time
261000 522.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.64205e+02 1.69664e+03 1.02119e+03 1.33562e+03 8.37629e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33597e+04 1.22965e+05 -6.89992e+03 -9.48250e+05 5.09928e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34790e+05 1.43565e+05 -6.91224e+05 -8.35207e+05 2.97893e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98149e+02 1.36273e+02 2.75948e-06
DD step 261499 vol min/aver 0.936 load imb.: force 2.6% pme mesh/force 0.868
Step Time
261500 523.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.91896e+02 1.75334e+03 1.03721e+03 1.35444e+03 8.23612e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33098e+04 1.21333e+05 -6.88249e+03 -9.45383e+05 5.14542e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33337e+05 1.43478e+05 -6.89859e+05 -8.35177e+05 2.97711e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97150e+02 -2.30538e+01 2.81663e-06
DD step 261999 vol min/aver 0.931 load imb.: force 1.3% pme mesh/force 0.867
Step Time
262000 524.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67276e+02 1.67918e+03 1.02616e+03 1.38331e+03 8.67613e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32139e+04 1.21971e+05 -6.87705e+03 -9.46127e+05 5.06282e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33461e+05 1.44743e+05 -6.88718e+05 -8.35206e+05 3.00337e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96839e+02 1.35714e+01 2.83974e-06
DD step 262499 vol min/aver 0.947 load imb.: force 1.8% pme mesh/force 0.874
Step Time
262500 525.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.62328e+02 1.69364e+03 1.02869e+03 1.28290e+03 8.42058e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32477e+04 1.21656e+05 -6.87980e+03 -9.44084e+05 5.03495e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31911e+05 1.43866e+05 -6.88045e+05 -8.35197e+05 2.98516e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96996e+02 2.65420e+01 3.04027e-06
DD step 262999 vol min/aver 0.943 load imb.: force 1.4% pme mesh/force 0.869
Step Time
263000 526.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.95191e+02 1.73054e+03 1.01652e+03 1.30846e+03 8.77140e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32057e+04 1.21839e+05 -6.87475e+03 -9.46714e+05 5.18329e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34044e+05 1.43652e+05 -6.90392e+05 -8.35208e+05 2.98074e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96707e+02 -3.06995e+01 3.10131e-06
DD step 263499 vol min/aver 0.929 load imb.: force 1.5% pme mesh/force 0.870
Step Time
263500 527.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.44565e+02 1.63116e+03 1.04132e+03 1.32621e+03 8.22979e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32023e+04 1.20509e+05 -6.86438e+03 -9.44496e+05 5.24711e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33140e+05 1.44540e+05 -6.88600e+05 -8.35199e+05 2.99917e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96115e+02 -1.99105e+02 3.20442e-06
DD step 263999 vol min/aver 0.939 load imb.: force 2.0% pme mesh/force 0.866
Step Time
264000 528.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.60566e+02 1.75563e+03 1.02870e+03 1.33359e+03 8.06962e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33808e+04 1.22142e+05 -6.87018e+03 -9.46708e+05 4.96107e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34171e+05 1.44044e+05 -6.90127e+05 -8.35218e+05 2.98886e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96447e+02 -3.41504e+01 3.02705e-06
DD step 264499 vol min/aver 0.939 load imb.: force 1.4% pme mesh/force 0.869
Step Time
264500 529.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.94506e+02 1.70413e+03 1.06876e+03 1.35442e+03 8.13454e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32835e+04 1.22329e+05 -6.87901e+03 -9.45713e+05 5.21120e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32500e+05 1.45163e+05 -6.87337e+05 -8.35191e+05 3.01209e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96951e+02 9.04431e+01 3.49580e-06
DD step 264999 vol min/aver 0.941 load imb.: force 1.0% pme mesh/force 0.868
Step Time
265000 530.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.44518e+02 1.76733e+03 1.03832e+03 1.34939e+03 8.61447e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32300e+04 1.21254e+05 -6.86688e+03 -9.43042e+05 5.22517e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.30898e+05 1.43708e+05 -6.87190e+05 -8.35198e+05 2.98190e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96258e+02 3.79752e+01 3.28839e-06
DD step 265499 vol min/aver 0.918 load imb.: force 1.0% pme mesh/force 0.870
Step Time
265500 531.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.31637e+02 1.64122e+03 1.04808e+03 1.33818e+03 8.02328e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32555e+04 1.22361e+05 -6.89266e+03 -9.46279e+05 5.05447e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33350e+05 1.42752e+05 -6.90597e+05 -8.35181e+05 2.96207e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97732e+02 -1.85330e+01 4.06715e-06
DD step 265999 vol min/aver 0.926 load imb.: force 1.4% pme mesh/force 0.863
Step Time
266000 532.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.80825e+02 1.72677e+03 1.04063e+03 1.35919e+03 8.11635e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31932e+04 1.22178e+05 -6.90223e+03 -9.46281e+05 4.99213e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33487e+05 1.43412e+05 -6.90075e+05 -8.35195e+05 2.97575e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98282e+02 5.04942e+01 3.55675e-06
DD step 266499 vol min/aver 0.946 load imb.: force 2.4% pme mesh/force 0.841
Step Time
266500 533.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.02669e+02 1.66390e+03 1.05101e+03 1.34538e+03 8.36369e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31761e+04 1.22604e+05 -6.87213e+03 -9.45566e+05 5.16620e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32145e+05 1.44525e+05 -6.87620e+05 -8.35204e+05 2.99885e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96558e+02 1.03640e+02 3.05571e-06
DD step 266999 vol min/aver 0.947 load imb.: force 1.3% pme mesh/force 0.879
Step Time
267000 534.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.37816e+02 1.73884e+03 1.06162e+03 1.32350e+03 8.75421e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32537e+04 1.20864e+05 -6.83299e+03 -9.42844e+05 5.18705e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31042e+05 1.43719e+05 -6.87323e+05 -8.35176e+05 2.98212e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.94328e+02 -7.25300e+01 3.02714e-06
DD step 267499 vol min/aver 0.937 load imb.: force 1.4% pme mesh/force 0.873
Step Time
267500 535.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.91436e+02 1.68286e+03 1.05230e+03 1.33821e+03 8.37829e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32040e+04 1.20712e+05 -6.86975e+03 -9.43548e+05 5.19228e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32016e+05 1.43506e+05 -6.88510e+05 -8.35197e+05 2.97770e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96422e+02 -1.00041e+02 3.42030e-06
DD step 267999 vol min/aver 0.929 load imb.: force 1.3% pme mesh/force 0.865
Step Time
268000 536.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.78671e+02 1.73625e+03 1.06410e+03 1.33872e+03 8.53209e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32803e+04 1.21848e+05 -6.90299e+03 -9.45653e+05 5.03934e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33078e+05 1.43110e+05 -6.89968e+05 -8.35179e+05 2.96949e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98325e+02 -6.85912e+00 3.31924e-06
DD step 268499 vol min/aver 0.932 load imb.: force 0.8% pme mesh/force 0.871
Step Time
268500 537.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.57904e+02 1.69983e+03 1.05640e+03 1.35068e+03 8.48611e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32370e+04 1.21652e+05 -6.89297e+03 -9.46318e+05 4.99976e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34083e+05 1.44081e+05 -6.90002e+05 -8.35203e+05 2.98963e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97751e+02 -1.32477e+00 3.48975e-06
DD step 268999 vol min/aver 0.945 load imb.: force 1.6% pme mesh/force 0.865
Step Time
269000 538.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.97838e+02 1.64104e+03 1.04409e+03 1.37012e+03 8.76621e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33369e+04 1.20809e+05 -6.87822e+03 -9.45404e+05 5.10650e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33973e+05 1.43153e+05 -6.90820e+05 -8.35184e+05 2.97038e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96906e+02 -1.06615e+02 3.22205e-06
DD step 269499 vol min/aver 0.933 load imb.: force 1.5% pme mesh/force 0.868
Step Time
269500 539.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.39331e+02 1.72024e+03 1.04522e+03 1.30385e+03 8.81172e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32162e+04 1.22401e+05 -6.89065e+03 -9.46538e+05 4.98972e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33464e+05 1.44186e+05 -6.89278e+05 -8.35196e+05 2.99182e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97617e+02 9.41755e+01 3.33219e-06
DD step 269999 vol min/aver 0.938 load imb.: force 0.8% pme mesh/force 0.873
Step Time
270000 540.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.82084e+02 1.76282e+03 1.05751e+03 1.35521e+03 8.57811e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33131e+04 1.20297e+05 -6.86576e+03 -9.43012e+05 5.16242e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31915e+05 1.43088e+05 -6.88828e+05 -8.35180e+05 2.96902e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96194e+02 -1.06833e+02 3.09328e-06
DD step 270499 vol min/aver 0.930 load imb.: force 1.8% pme mesh/force 0.868
Step Time
270500 541.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.12963e+02 1.72071e+03 1.03811e+03 1.34782e+03 8.22319e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32367e+04 1.22607e+05 -6.87559e+03 -9.46222e+05 5.10162e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32784e+05 1.43979e+05 -6.88805e+05 -8.35188e+05 2.98751e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96756e+02 8.65520e+01 3.60637e-06
DD step 270999 vol min/aver 0.932 load imb.: force 0.8% pme mesh/force 0.866
Step Time
271000 542.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.76030e+02 1.85323e+03 1.04217e+03 1.38515e+03 8.29571e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33489e+04 1.22636e+05 -6.88203e+03 -9.45163e+05 5.11770e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31754e+05 1.43431e+05 -6.88323e+05 -8.35190e+05 2.97614e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97124e+02 1.52290e+02 2.85610e-06
DD step 271499 vol min/aver 0.946 load imb.: force 1.1% pme mesh/force 0.869
Step Time
271500 543.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.35762e+02 1.82159e+03 1.02530e+03 1.30902e+03 8.18533e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32495e+04 1.20043e+05 -6.85259e+03 -9.43042e+05 5.16408e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32126e+05 1.45455e+05 -6.86671e+05 -8.35190e+05 3.01814e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95443e+02 -1.32921e+02 2.68332e-06
DD step 271999 vol min/aver 0.937 load imb.: force 1.1% pme mesh/force 0.874
Step Time
272000 544.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.65933e+02 1.75322e+03 1.03094e+03 1.29481e+03 8.41211e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32589e+04 1.22370e+05 -6.84516e+03 -9.45430e+05 5.12597e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32252e+05 1.43836e+05 -6.88416e+05 -8.35179e+05 2.98455e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95020e+02 -1.31776e+01 3.15034e-06
DD step 272499 vol min/aver 0.950 load imb.: force 1.5% pme mesh/force 0.865
Step Time
272500 545.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.70850e+02 1.67789e+03 1.01899e+03 1.32497e+03 8.08136e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32377e+04 1.21416e+05 -6.86443e+03 -9.44865e+05 5.07281e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32778e+05 1.42432e+05 -6.90346e+05 -8.35185e+05 2.95541e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96118e+02 -1.10140e+02 2.86179e-06
DD step 272999 vol min/aver 0.942 load imb.: force 1.0% pme mesh/force 0.867
Step Time
273000 546.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.90539e+02 1.69571e+03 1.03635e+03 1.30578e+03 8.41600e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32567e+04 1.21512e+05 -6.89829e+03 -9.44919e+05 5.14071e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32751e+05 1.43616e+05 -6.89135e+05 -8.35190e+05 2.97999e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98055e+02 1.07463e+02 3.81459e-06
DD step 273499 vol min/aver 0.942 load imb.: force 1.1% pme mesh/force 0.870
Step Time
273500 547.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.58565e+02 1.70213e+03 1.04179e+03 1.32511e+03 8.18233e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33531e+04 1.20756e+05 -6.86411e+03 -9.43689e+05 5.09630e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32308e+05 1.43784e+05 -6.88523e+05 -8.35193e+05 2.98348e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96100e+02 -1.53232e+02 3.01875e-06
DD step 273999 vol min/aver 0.948 load imb.: force 1.3% pme mesh/force 0.872
Step Time
274000 548.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.95209e+02 1.65494e+03 1.04422e+03 1.34115e+03 8.34732e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32690e+04 1.20504e+05 -6.85179e+03 -9.43403e+05 5.16740e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32181e+05 1.43969e+05 -6.88212e+05 -8.35198e+05 2.98731e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95398e+02 -1.50662e+02 3.11775e-06
DD step 274499 vol min/aver 0.926 load imb.: force 1.2% pme mesh/force 0.870
Step Time
274500 549.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.43725e+02 1.72444e+03 1.03760e+03 1.29839e+03 8.65959e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32858e+04 1.22495e+05 -6.89225e+03 -9.46979e+05 5.05417e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33838e+05 1.43075e+05 -6.90763e+05 -8.35184e+05 2.96875e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97709e+02 7.48372e+01 2.37933e-06
DD step 274999 vol min/aver 0.925 load imb.: force 1.4% pme mesh/force 0.902
Step Time
275000 550.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.85672e+02 1.74694e+03 1.05748e+03 1.34066e+03 8.62972e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34611e+04 1.23397e+05 -6.89892e+03 -9.48836e+05 5.06719e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34938e+05 1.42988e+05 -6.91950e+05 -8.35180e+05 2.96695e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98092e+02 1.78486e+02 2.71727e-06
DD step 275499 vol min/aver 0.935 load imb.: force 1.2% pme mesh/force 0.866
Step Time
275500 551.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.93734e+02 1.74054e+03 1.04196e+03 1.33940e+03 8.18510e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32976e+04 1.21644e+05 -6.86099e+03 -9.45325e+05 5.12491e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32980e+05 1.44911e+05 -6.88069e+05 -8.35197e+05 3.00686e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95922e+02 -7.62692e+01 2.60214e-06
DD step 275999 vol min/aver 0.942 load imb.: force 1.3% pme mesh/force 0.870
Step Time
276000 552.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.47861e+02 1.74910e+03 1.02910e+03 1.37805e+03 8.47448e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33223e+04 1.21103e+05 -6.85789e+03 -9.43370e+05 5.23165e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31363e+05 1.43967e+05 -6.87396e+05 -8.35167e+05 2.98727e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95745e+02 -2.61105e+01 3.42098e-06
DD step 276499 vol min/aver 0.936 load imb.: force 1.4% pme mesh/force 0.869
Step Time
276500 553.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.78166e+02 1.64933e+03 1.05705e+03 1.39153e+03 8.37278e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33434e+04 1.22789e+05 -6.87725e+03 -9.46808e+05 5.17599e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33350e+05 1.42860e+05 -6.90490e+05 -8.35180e+05 2.96430e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96851e+02 1.02869e+02 3.22076e-06
DD step 276999 vol min/aver 0.933 load imb.: force 1.8% pme mesh/force 0.867
Step Time
277000 554.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.03181e+02 1.83012e+03 1.04600e+03 1.33286e+03 8.37262e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33978e+04 1.22099e+05 -6.89350e+03 -9.45377e+05 5.10357e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32616e+05 1.44028e+05 -6.88588e+05 -8.35172e+05 2.98853e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97780e+02 4.82810e+01 2.71201e-06
DD step 277499 vol min/aver 0.933 load imb.: force 1.6% pme mesh/force 0.875
Step Time
277500 555.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.56590e+02 1.70265e+03 1.04723e+03 1.37578e+03 8.20008e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33460e+04 1.21811e+05 -6.86783e+03 -9.46037e+05 5.10076e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33636e+05 1.43305e+05 -6.90331e+05 -8.35191e+05 2.97354e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96312e+02 5.70749e+00 3.04741e-06
DD step 277999 vol min/aver 0.927 load imb.: force 1.7% pme mesh/force 0.875
Step Time
278000 556.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.98266e+02 1.63457e+03 1.04327e+03 1.34820e+03 8.73723e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32909e+04 1.21878e+05 -6.86685e+03 -9.44576e+05 5.03237e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32125e+05 1.43636e+05 -6.88489e+05 -8.35190e+05 2.98039e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96256e+02 8.23174e+01 3.03382e-06
DD step 278499 vol min/aver 0.938 load imb.: force 1.1% pme mesh/force 0.866
Step Time
278500 557.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.16370e+02 1.72930e+03 1.05006e+03 1.30122e+03 8.79352e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34120e+04 1.21521e+05 -6.87362e+03 -9.46402e+05 5.13802e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34252e+05 1.44478e+05 -6.89774e+05 -8.35195e+05 2.99787e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96643e+02 -3.92713e+01 3.25904e-06
DD step 278999 vol min/aver 0.944 load imb.: force 1.3% pme mesh/force 0.864
Step Time
279000 558.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.05675e+02 1.77796e+03 1.03280e+03 1.27790e+03 8.53544e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32833e+04 1.22306e+05 -6.88607e+03 -9.44917e+05 5.13953e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31893e+05 1.43582e+05 -6.88311e+05 -8.35178e+05 2.97928e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97355e+02 1.08873e+02 2.64639e-06
DD step 279499 vol min/aver 0.949 load imb.: force 1.7% pme mesh/force 0.860
Step Time
279500 559.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.22437e+02 1.74860e+03 1.03698e+03 1.34246e+03 8.98932e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33639e+04 1.22781e+05 -6.89723e+03 -9.46890e+05 5.06893e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33351e+05 1.45032e+05 -6.88319e+05 -8.35174e+05 3.00938e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97995e+02 1.65681e+02 3.20755e-06
DD step 279999 vol min/aver 0.947 load imb.: force 2.8% pme mesh/force 0.864
Step Time
280000 560.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.52802e+02 1.65465e+03 1.01490e+03 1.32389e+03 8.05760e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33243e+04 1.22230e+05 -6.86550e+03 -9.46167e+05 5.16170e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33414e+05 1.42236e+05 -6.91178e+05 -8.35170e+05 2.95135e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96179e+02 -8.07463e+01 3.17425e-06
DD step 280499 vol min/aver 0.947 load imb.: force 1.6% pme mesh/force 0.867
Step Time
280500 561.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.62498e+02 1.71121e+03 1.04891e+03 1.37877e+03 8.22123e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34398e+04 1.24093e+05 -6.87343e+03 -9.47955e+05 5.15040e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33201e+05 1.44970e+05 -6.88231e+05 -8.35175e+05 3.00809e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96632e+02 1.79914e+02 3.26333e-06
DD step 280999 vol min/aver 0.931 load imb.: force 1.1% pme mesh/force 0.857
Step Time
281000 562.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17467e+02 1.62665e+03 1.08737e+03 1.37568e+03 9.11016e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32506e+04 1.22084e+05 -6.89316e+03 -9.44713e+05 4.96626e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31988e+05 1.43719e+05 -6.88269e+05 -8.35180e+05 2.98212e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97761e+02 1.41932e+02 3.13920e-06
DD step 281499 vol min/aver 0.940 load imb.: force 1.7% pme mesh/force 0.855
Step Time
281500 563.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.37790e+02 1.65330e+03 1.06515e+03 1.36660e+03 8.43020e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32479e+04 1.20859e+05 -6.89810e+03 -9.42798e+05 5.22212e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31196e+05 1.43193e+05 -6.88003e+05 -8.35180e+05 2.97121e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98044e+02 3.26973e+01 2.99538e-06
DD step 281999 vol min/aver 0.944 load imb.: force 1.4% pme mesh/force 0.851
Step Time
282000 564.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.16109e+02 1.83768e+03 1.05336e+03 1.29514e+03 8.26452e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33261e+04 1.23492e+05 -6.90892e+03 -9.47343e+05 5.00328e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33254e+05 1.43799e+05 -6.89455e+05 -8.35164e+05 2.98379e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98665e+02 2.14630e+02 2.82417e-06
DD step 282499 vol min/aver 0.935 load imb.: force 2.7% pme mesh/force 0.860
Step Time
282500 565.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.88182e+02 1.69126e+03 1.08404e+03 1.41207e+03 9.08734e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33222e+04 1.20889e+05 -6.87638e+03 -9.44052e+05 5.16768e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32310e+05 1.44286e+05 -6.88024e+05 -8.35165e+05 2.99389e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96801e+02 -1.84704e+01 3.04950e-06
DD step 282999 vol min/aver 0.945 load imb.: force 1.4% pme mesh/force 0.863
Step Time
283000 566.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.87401e+02 1.73966e+03 1.06331e+03 1.36009e+03 8.38936e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31977e+04 1.22069e+05 -6.86897e+03 -9.45360e+05 5.17966e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32388e+05 1.44763e+05 -6.87625e+05 -8.35170e+05 3.00379e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96377e+02 3.26502e+01 2.92013e-06
DD step 283499 vol min/aver 0.926 load imb.: force 1.0% pme mesh/force 0.865
Step Time
283500 567.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.15498e+02 1.80243e+03 1.03579e+03 1.33689e+03 8.81712e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32883e+04 1.21115e+05 -6.87029e+03 -9.45397e+05 5.11882e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33450e+05 1.44279e+05 -6.89171e+05 -8.35168e+05 2.99373e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96453e+02 -8.74604e+01 3.36671e-06
DD step 283999 vol min/aver 0.919 load imb.: force 1.4% pme mesh/force 0.856
Step Time
284000 568.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.35592e+02 1.75729e+03 1.02960e+03 1.35597e+03 8.27596e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33163e+04 1.21505e+05 -6.88805e+03 -9.45002e+05 5.16257e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32732e+05 1.43552e+05 -6.89180e+05 -8.35158e+05 2.97866e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97469e+02 -1.78820e+01 3.15931e-06
DD step 284499 vol min/aver 0.932 load imb.: force 1.1% pme mesh/force 0.858
Step Time
284500 569.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
6.94665e+02 1.71487e+03 1.03257e+03 1.38875e+03 8.47397e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33029e+04 1.23023e+05 -6.88565e+03 -9.46453e+05 5.02730e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32914e+05 1.43030e+05 -6.89883e+05 -8.35167e+05 2.96783e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97331e+02 1.20345e+02 2.77541e-06
DD step 284999 vol min/aver 0.924 load imb.: force 3.6% pme mesh/force 0.859
Step Time
285000 570.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.61953e+02 1.80763e+03 1.02097e+03 1.30703e+03 8.34646e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32423e+04 1.21638e+05 -6.87633e+03 -9.44206e+05 4.94093e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32013e+05 1.44412e+05 -6.87601e+05 -8.35180e+05 2.99650e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96798e+02 -9.30861e+00 2.48953e-06
DD step 285499 vol min/aver 0.944 load imb.: force 1.3% pme mesh/force 0.862
Step Time
285500 571.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.78760e+02 1.68738e+03 1.02855e+03 1.34202e+03 8.50704e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33843e+04 1.22867e+05 -6.84825e+03 -9.46296e+05 5.12148e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32752e+05 1.44067e+05 -6.88686e+05 -8.35166e+05 2.98934e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95196e+02 1.26680e+01 2.82957e-06
DD step 285999 vol min/aver 0.929 load imb.: force 0.9% pme mesh/force 0.866
Step Time
286000 572.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.89317e+02 1.71881e+03 1.03144e+03 1.31385e+03 8.76707e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31600e+04 1.21569e+05 -6.82182e+03 -9.44294e+05 5.18078e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31796e+05 1.44209e+05 -6.87586e+05 -8.35159e+05 2.99230e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.93694e+02 -8.66844e+01 2.90952e-06
DD step 286499 vol min/aver 0.924 load imb.: force 2.2% pme mesh/force 0.858
Step Time
286500 573.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.03602e+02 1.74632e+03 1.04452e+03 1.41590e+03 8.64937e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33124e+04 1.21747e+05 -6.84994e+03 -9.43903e+05 5.05520e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31388e+05 1.44177e+05 -6.87210e+05 -8.35161e+05 2.99163e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95292e+02 1.01542e+01 3.36604e-06
DD step 286999 vol min/aver 0.927 load imb.: force 1.2% pme mesh/force 0.863
Step Time
287000 574.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.49162e+02 1.69101e+03 1.04617e+03 1.37921e+03 8.67736e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32935e+04 1.21774e+05 -6.88969e+03 -9.46983e+05 5.06188e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34497e+05 1.44122e+05 -6.90375e+05 -8.35163e+05 2.99048e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97562e+02 3.80527e+01 2.72959e-06
DD step 287499 vol min/aver 0.939 load imb.: force 0.9% pme mesh/force 0.854
Step Time
287500 575.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.59376e+02 1.75369e+03 1.04094e+03 1.35617e+03 8.56713e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33410e+04 1.21105e+05 -6.87974e+03 -9.45808e+05 4.99650e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34160e+05 1.43748e+05 -6.90412e+05 -8.35166e+05 2.98273e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96993e+02 -1.17756e+02 2.96585e-06
DD step 287999 vol min/aver 0.927 load imb.: force 0.9% pme mesh/force 0.865
Step Time
288000 576.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.39240e+02 1.77794e+03 1.03575e+03 1.35669e+03 8.40893e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34148e+04 1.21155e+05 -6.86270e+03 -9.43594e+05 5.17847e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31687e+05 1.43960e+05 -6.87727e+05 -8.35178e+05 2.98712e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96019e+02 4.11589e+00 3.80666e-06
DD step 288499 vol min/aver 0.936 load imb.: force 1.2% pme mesh/force 0.861
Step Time
288500 577.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.11706e+02 1.68722e+03 1.06714e+03 1.35508e+03 8.56231e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33576e+04 1.21331e+05 -6.86409e+03 -9.45362e+05 5.14428e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33331e+05 1.43911e+05 -6.89420e+05 -8.35160e+05 2.98610e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96099e+02 -5.43335e+01 2.76288e-06
DD step 288999 vol min/aver 0.947 load imb.: force 1.0% pme mesh/force 0.878
Step Time
289000 578.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.71374e+02 1.71349e+03 1.08242e+03 1.35037e+03 8.45225e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32883e+04 1.22625e+05 -6.88114e+03 -9.45413e+05 5.23371e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31960e+05 1.42922e+05 -6.89038e+05 -8.35141e+05 2.96558e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97073e+02 8.55091e+01 3.11440e-06
DD step 289499 vol min/aver 0.938 load imb.: force 0.9% pme mesh/force 0.856
Step Time
289500 579.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.33878e+02 1.70621e+03 1.04534e+03 1.34797e+03 8.29562e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32832e+04 1.21847e+05 -6.88896e+03 -9.45634e+05 5.08499e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33112e+05 1.43193e+05 -6.89918e+05 -8.35152e+05 2.97122e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97520e+02 -1.98149e+01 2.71876e-06
DD step 289999 vol min/aver 0.927 load imb.: force 2.0% pme mesh/force 0.856
Step Time
290000 580.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.07621e+02 1.62070e+03 1.01711e+03 1.34095e+03 8.84751e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33459e+04 1.20571e+05 -6.86315e+03 -9.43552e+05 5.01738e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32402e+05 1.44383e+05 -6.88019e+05 -8.35173e+05 2.99590e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96045e+02 -1.03209e+02 3.44188e-06
DD step 290499 vol min/aver 0.923 load imb.: force 1.3% pme mesh/force 0.860
Step Time
290500 581.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.26598e+02 1.59078e+03 1.02661e+03 1.28305e+03 8.51394e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.30817e+04 1.20566e+05 -6.85385e+03 -9.44553e+05 4.97983e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33464e+05 1.43838e+05 -6.89626e+05 -8.35174e+05 2.98459e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95515e+02 -1.78381e+02 2.93363e-06
DD step 290999 vol min/aver 0.947 load imb.: force 1.2% pme mesh/force 0.862
Step Time
291000 582.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.99169e+02 1.65282e+03 1.03223e+03 1.33062e+03 8.42561e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32433e+04 1.22908e+05 -6.88452e+03 -9.46717e+05 5.08659e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33193e+05 1.43799e+05 -6.89394e+05 -8.35166e+05 2.98378e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97266e+02 1.63374e+02 3.02999e-06
DD step 291499 vol min/aver 0.935 load imb.: force 1.7% pme mesh/force 0.860
Step Time
291500 583.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.28252e+02 1.69011e+03 1.02906e+03 1.32646e+03 8.36500e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32453e+04 1.22595e+05 -6.88552e+03 -9.47296e+05 5.05425e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34068e+05 1.43989e+05 -6.90078e+05 -8.35150e+05 2.98773e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97324e+02 -7.67273e+00 3.03350e-06
DD step 291999 vol min/aver 0.931 load imb.: force 1.5% pme mesh/force 0.860
Step Time
292000 584.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.34085e+02 1.71004e+03 1.04883e+03 1.32760e+03 8.46835e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33034e+04 1.21625e+05 -6.88370e+03 -9.45234e+05 5.10608e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32922e+05 1.44228e+05 -6.88694e+05 -8.35164e+05 2.99268e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97219e+02 -1.19844e+01 3.24492e-06
DD step 292499 vol min/aver 0.938 load imb.: force 2.4% pme mesh/force 0.837
Step Time
292500 585.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.26746e+02 1.73112e+03 1.03503e+03 1.33754e+03 8.48094e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33010e+04 1.20190e+05 -6.87778e+03 -9.43686e+05 5.00216e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32895e+05 1.43635e+05 -6.89260e+05 -8.35155e+05 2.98038e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96881e+02 -1.15003e+02 2.94885e-06
DD step 292999 vol min/aver 0.944 load imb.: force 0.8% pme mesh/force 0.859
Step Time
293000 586.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.89651e+02 1.62533e+03 1.04403e+03 1.33588e+03 8.44247e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31887e+04 1.21731e+05 -6.88382e+03 -9.45705e+05 5.28546e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33122e+05 1.43918e+05 -6.89204e+05 -8.35158e+05 2.98624e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97226e+02 4.90813e+01 2.73280e-06
DD step 293499 vol min/aver 0.930 load imb.: force 2.0% pme mesh/force 0.863
Step Time
293500 587.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.23708e+02 1.77092e+03 1.01886e+03 1.33012e+03 8.22972e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33519e+04 1.22006e+05 -6.88927e+03 -9.45115e+05 5.16039e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32423e+05 1.44647e+05 -6.87777e+05 -8.35165e+05 3.00137e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97538e+02 4.16215e+01 3.33936e-06
DD step 293999 vol min/aver 0.939 load imb.: force 1.8% pme mesh/force 0.856
Step Time
294000 588.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.65964e+02 1.74098e+03 1.04099e+03 1.29593e+03 8.44338e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32574e+04 1.21352e+05 -6.87938e+03 -9.46187e+05 5.12699e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34157e+05 1.44238e+05 -6.89918e+05 -8.35163e+05 2.99289e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96972e+02 -7.92594e+01 3.24929e-06
DD step 294499 vol min/aver 0.951 load imb.: force 1.3% pme mesh/force 0.858
Step Time
294500 589.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.26762e+02 1.67705e+03 1.02992e+03 1.34612e+03 8.89222e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32595e+04 1.20787e+05 -6.87444e+03 -9.44042e+05 5.15232e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32468e+05 1.43974e+05 -6.88494e+05 -8.35154e+05 2.98742e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96690e+02 -6.14983e+01 3.89499e-06
DD step 294999 vol min/aver 0.940 load imb.: force 2.0% pme mesh/force 0.860
Step Time
295000 590.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.88132e+02 1.79796e+03 9.99381e+02 1.28788e+03 8.40465e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32744e+04 1.20921e+05 -6.86993e+03 -9.43606e+05 5.17449e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31941e+05 1.43805e+05 -6.88136e+05 -8.35147e+05 2.98390e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96432e+02 -6.52194e+01 3.09043e-06
DD step 295499 vol min/aver 0.958 load imb.: force 1.2% pme mesh/force 0.862
Step Time
295500 591.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.70693e+02 1.68614e+03 1.04249e+03 1.35041e+03 8.39200e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33010e+04 1.19446e+05 -6.87708e+03 -9.43031e+05 5.10942e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32964e+05 1.42584e+05 -6.90380e+05 -8.35147e+05 2.95857e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96841e+02 -2.13790e+02 3.05612e-06
DD step 295999 vol min/aver 0.940 load imb.: force 1.7% pme mesh/force 0.854
Step Time
296000 592.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.43500e+02 1.71368e+03 1.00813e+03 1.34749e+03 8.12992e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32547e+04 1.22845e+05 -6.90017e+03 -9.46873e+05 5.16071e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33296e+05 1.43110e+05 -6.90186e+05 -8.35129e+05 2.96949e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98163e+02 7.56856e+01 3.02336e-06
DD step 296499 vol min/aver 0.932 load imb.: force 1.6% pme mesh/force 0.857
Step Time
296500 593.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.03569e+02 1.63972e+03 1.01689e+03 1.29528e+03 8.35349e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32618e+04 1.21876e+05 -6.88880e+03 -9.45589e+05 5.06874e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33204e+05 1.43831e+05 -6.89373e+05 -8.35160e+05 2.98445e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97512e+02 1.15144e+01 3.01243e-06
DD step 296999 vol min/aver 0.929 load imb.: force 1.3% pme mesh/force 0.861
Step Time
297000 594.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.29696e+02 1.72055e+03 1.00481e+03 1.33337e+03 8.44242e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31665e+04 1.22603e+05 -6.87023e+03 -9.46521e+05 5.08971e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33132e+05 1.43514e+05 -6.89617e+05 -8.35138e+05 2.97788e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96449e+02 3.44684e+01 2.98583e-06
DD step 297499 vol min/aver 0.941 load imb.: force 2.4% pme mesh/force 0.862
Step Time
297500 595.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.20335e+02 1.80285e+03 1.02258e+03 1.32011e+03 8.29992e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33283e+04 1.21134e+05 -6.87005e+03 -9.45589e+05 5.07404e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33783e+05 1.42967e+05 -6.90817e+05 -8.35133e+05 2.96651e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96439e+02 -1.08103e+02 3.35192e-06
DD step 297999 vol min/aver 0.927 load imb.: force 1.5% pme mesh/force 0.864
Step Time
298000 596.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.26942e+02 1.70887e+03 1.02553e+03 1.35275e+03 8.72089e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33653e+04 1.22544e+05 -6.88175e+03 -9.46611e+05 5.12923e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33399e+05 1.43370e+05 -6.90029e+05 -8.35136e+05 2.97489e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97108e+02 1.09330e+02 3.09778e-06
DD step 298499 vol min/aver 0.945 load imb.: force 1.0% pme mesh/force 0.864
Step Time
298500 597.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.12586e+02 1.69345e+03 1.04025e+03 1.34023e+03 8.70031e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31562e+04 1.22037e+05 -6.88275e+03 -9.44191e+05 5.02448e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31412e+05 1.44038e+05 -6.87374e+05 -8.35142e+05 2.98875e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97165e+02 9.37152e+01 3.40039e-06
DD step 298999 vol min/aver 0.930 load imb.: force 0.8% pme mesh/force 0.866
Step Time
299000 598.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.29001e+02 1.72073e+03 1.05578e+03 1.34727e+03 8.51652e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33558e+04 1.21887e+05 -6.88033e+03 -9.45419e+05 5.16890e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32795e+05 1.43753e+05 -6.89042e+05 -8.35141e+05 2.98283e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97026e+02 5.25904e+01 2.94609e-06
DD step 299499 vol min/aver 0.935 load imb.: force 1.3% pme mesh/force 0.863
Step Time
299500 599.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.67942e+02 1.69396e+03 1.08190e+03 1.32920e+03 8.72486e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32084e+04 1.20802e+05 -6.89099e+03 -9.45496e+05 5.04348e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34004e+05 1.42936e+05 -6.91068e+05 -8.35148e+05 2.96587e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97637e+02 -1.86130e+01 2.72704e-06
DD step 299999 vol min/aver 0.937 load imb.: force 2.3% pme mesh/force 0.859
Step Time
300000 600.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.85510e+02 1.67841e+03 1.04421e+03 1.34421e+03 8.44176e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32735e+04 1.24058e+05 -6.89352e+03 -9.48028e+05 5.01223e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33428e+05 1.45223e+05 -6.88205e+05 -8.35157e+05 3.01333e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97782e+02 1.91409e+02 3.63196e-06
DD step 300499 vol min/aver 0.942 load imb.: force 0.8% pme mesh/force 0.862
Step Time
300500 601.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.03176e+02 1.68759e+03 1.04103e+03 1.41887e+03 8.56208e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33147e+04 1.20897e+05 -6.86962e+03 -9.44334e+05 5.15133e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32663e+05 1.44749e+05 -6.87914e+05 -8.35157e+05 3.00349e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96415e+02 -2.61237e+01 3.04736e-06
DD step 300999 vol min/aver 0.935 load imb.: force 1.2% pme mesh/force 0.858
Step Time
301000 602.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.69439e+02 1.57967e+03 1.04258e+03 1.32919e+03 8.47155e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32528e+04 1.21346e+05 -6.86640e+03 -9.44231e+05 5.03881e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32398e+05 1.43243e+05 -6.89155e+05 -8.35146e+05 2.97224e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96231e+02 -5.54294e+01 2.90356e-06
DD step 301499 vol min/aver 0.938 load imb.: force 1.6% pme mesh/force 0.866
Step Time
301500 603.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.39703e+02 1.68738e+03 1.04790e+03 1.35044e+03 8.23392e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31799e+04 1.22619e+05 -6.86115e+03 -9.44014e+05 5.16241e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.30524e+05 1.44069e+05 -6.86456e+05 -8.35148e+05 2.98938e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95931e+02 6.16525e+01 4.83322e-06
DD step 301999 vol min/aver 0.927 load imb.: force 1.6% pme mesh/force 0.860
Step Time
302000 604.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.76285e+02 1.60219e+03 1.01785e+03 1.31751e+03 8.67926e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33883e+04 1.21691e+05 -6.88576e+03 -9.45558e+05 5.02848e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33431e+05 1.42498e+05 -6.90933e+05 -8.35132e+05 2.95679e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97337e+02 5.00311e+00 3.59755e-06
DD step 302499 vol min/aver 0.936 load imb.: force 1.8% pme mesh/force 0.854
Step Time
302500 605.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.04668e+02 1.76089e+03 1.04363e+03 1.35275e+03 8.56080e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32711e+04 1.21681e+05 -6.88317e+03 -9.45628e+05 5.19783e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33085e+05 1.42515e+05 -6.90569e+05 -8.35123e+05 2.95715e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97189e+02 1.42191e+01 2.74178e-06
DD step 302999 vol min/aver 0.938 load imb.: force 1.1% pme mesh/force 0.861
Step Time
303000 606.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.32767e+02 1.67374e+03 1.02643e+03 1.30884e+03 8.52112e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32592e+04 1.22538e+05 -6.86403e+03 -9.46410e+05 5.01430e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33287e+05 1.44056e+05 -6.89231e+05 -8.35141e+05 2.98911e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96095e+02 4.68444e+01 3.15942e-06
DD step 303499 vol min/aver 0.946 load imb.: force 1.2% pme mesh/force 0.863
Step Time
303500 607.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.98182e+02 1.70829e+03 1.03539e+03 1.28443e+03 8.61590e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32448e+04 1.20434e+05 -6.87818e+03 -9.43345e+05 5.18705e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32159e+05 1.43055e+05 -6.89105e+05 -8.35134e+05 2.96833e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96904e+02 -6.71614e+01 2.97206e-06
DD step 303999 vol min/aver 0.923 load imb.: force 1.1% pme mesh/force 0.862
Step Time
304000 608.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.36675e+02 1.67639e+03 1.02205e+03 1.34908e+03 8.96421e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33140e+04 1.24353e+05 -6.88014e+03 -9.50678e+05 5.15918e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35679e+05 1.45219e+05 -6.90460e+05 -8.35153e+05 3.01326e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97016e+02 2.02562e+02 3.73923e-06
DD step 304499 vol min/aver 0.918 load imb.: force 2.9% pme mesh/force 0.865
Step Time
304500 609.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.06927e+02 1.58113e+03 1.03595e+03 1.33792e+03 8.29111e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33022e+04 1.21750e+05 -6.87374e+03 -9.46502e+05 5.00415e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34333e+05 1.42845e+05 -6.91488e+05 -8.35145e+05 2.96399e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96650e+02 -3.71088e+01 2.55157e-06
DD step 304999 vol min/aver 0.915 load imb.: force 1.5% pme mesh/force 0.855
Step Time
305000 610.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.95017e+02 1.67359e+03 1.03794e+03 1.34323e+03 8.26356e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33756e+04 1.23392e+05 -6.90191e+03 -9.49296e+05 5.08519e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.35420e+05 1.44123e+05 -6.91297e+05 -8.35143e+05 2.99051e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98263e+02 8.97005e+01 2.65954e-06
DD step 305499 vol min/aver 0.928 load imb.: force 1.0% pme mesh/force 0.859
Step Time
305500 611.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.12694e+02 1.76304e+03 1.03464e+03 1.32794e+03 8.42994e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31937e+04 1.21476e+05 -6.88493e+03 -9.45009e+05 5.14741e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32683e+05 1.42883e+05 -6.89801e+05 -8.35129e+05 2.96477e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97290e+02 -3.56951e+01 2.93251e-06
DD step 305999 vol min/aver 0.917 load imb.: force 1.1% pme mesh/force 0.864
Step Time
306000 612.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.01992e+02 1.68198e+03 1.01094e+03 1.33749e+03 8.45505e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33907e+04 1.21427e+05 -6.85723e+03 -9.42981e+05 5.04989e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31074e+05 1.43034e+05 -6.88040e+05 -8.35148e+05 2.96791e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95707e+02 -4.08942e+01 2.77214e-06
DD step 306499 vol min/aver 0.924 load imb.: force 0.8% pme mesh/force 0.866
Step Time
306500 613.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.91785e+02 1.76961e+03 1.02951e+03 1.32562e+03 8.78154e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32868e+04 1.21621e+05 -6.87491e+03 -9.43998e+05 5.18198e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31562e+05 1.43085e+05 -6.88477e+05 -8.35131e+05 2.96897e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96717e+02 8.69099e+01 2.87167e-06
DD step 306999 vol min/aver 0.925 load imb.: force 1.0% pme mesh/force 0.862
Step Time
307000 614.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.17041e+02 1.67184e+03 1.04803e+03 1.34055e+03 8.46230e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33814e+04 1.20822e+05 -6.90730e+03 -9.44423e+05 5.03777e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33129e+05 1.42866e+05 -6.90263e+05 -8.35134e+05 2.96441e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98573e+02 -1.79817e+01 2.69325e-06
DD step 307499 vol min/aver 0.912 load imb.: force 1.0% pme mesh/force 0.860
Step Time
307500 615.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.63019e+02 1.81668e+03 1.03449e+03 1.34302e+03 8.82798e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.34130e+04 1.21465e+05 -6.90110e+03 -9.43716e+05 5.03545e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31590e+05 1.44209e+05 -6.87381e+05 -8.35139e+05 2.99230e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.98216e+02 1.03784e+02 2.84560e-06
DD step 307999 vol min/aver 0.921 load imb.: force 0.9% pme mesh/force 0.866
Step Time
308000 616.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.99513e+02 1.83318e+03 1.05846e+03 1.38147e+03 8.25024e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32756e+04 1.21176e+05 -6.84811e+03 -9.44494e+05 5.19519e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32348e+05 1.43883e+05 -6.88466e+05 -8.35117e+05 2.98552e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95188e+02 -1.12173e+02 3.30519e-06
DD step 308499 vol min/aver 0.919 load imb.: force 2.3% pme mesh/force 0.866
Step Time
308500 617.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.83261e+02 1.68122e+03 1.02803e+03 1.33359e+03 7.87068e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33201e+04 1.23271e+05 -6.86471e+03 -9.48377e+05 5.14734e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34530e+05 1.43549e+05 -6.90982e+05 -8.35135e+05 2.97859e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96134e+02 4.56638e+01 2.90342e-06
DD step 308999 vol min/aver 0.912 load imb.: force 1.6% pme mesh/force 0.861
Step Time
309000 618.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.08204e+02 1.78584e+03 1.04247e+03 1.34454e+03 8.54237e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32621e+04 1.22860e+05 -6.88656e+03 -9.45280e+05 5.11107e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31623e+05 1.44036e+05 -6.87586e+05 -8.35131e+05 2.98871e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97383e+02 1.86036e+02 2.94978e-06
DD step 309499 vol min/aver 0.920 load imb.: force 1.2% pme mesh/force 0.862
Step Time
309500 619.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.46672e+02 1.58951e+03 1.01805e+03 1.31295e+03 8.19729e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32669e+04 1.23024e+05 -6.87890e+03 -9.47387e+05 5.15493e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33767e+05 1.43050e+05 -6.90717e+05 -8.35122e+05 2.96823e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96945e+02 5.87258e+01 2.80578e-06
DD step 309999 vol min/aver 0.936 load imb.: force 0.9% pme mesh/force 0.891
Step Time
310000 620.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.47244e+02 1.64596e+03 1.03507e+03 1.33704e+03 8.33943e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32319e+04 1.20595e+05 -6.88223e+03 -9.44382e+05 5.08450e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33217e+05 1.43812e+05 -6.89405e+05 -8.35139e+05 2.98405e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97135e+02 -1.47917e+02 2.99561e-06
DD step 310499 vol min/aver 0.938 load imb.: force 0.6% pme mesh/force 0.863
Step Time
310500 621.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.22596e+02 1.78943e+03 1.02550e+03 1.36875e+03 8.37508e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33421e+04 1.22009e+05 -6.88296e+03 -9.44526e+05 5.13582e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.31761e+05 1.44257e+05 -6.87504e+05 -8.35130e+05 2.99329e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.97177e+02 1.25368e+02 2.85556e-06
DD step 310999 vol min/aver 0.942 load imb.: force 1.4% pme mesh/force 0.864
Step Time
311000 622.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.59862e+02 1.62826e+03 1.03833e+03 1.32842e+03 8.33693e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.31926e+04 1.21980e+05 -6.87128e+03 -9.45723e+05 5.06838e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33149e+05 1.43538e+05 -6.89611e+05 -8.35125e+05 2.97837e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96509e+02 -5.16556e+00 3.07344e-06
DD step 311499 vol min/aver 0.939 load imb.: force 1.3% pme mesh/force 0.866
Step Time
311500 623.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.51919e+02 1.67399e+03 1.00213e+03 1.34666e+03 8.41949e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33465e+04 1.22010e+05 -6.86325e+03 -9.47155e+05 5.05921e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.34679e+05 1.44698e+05 -6.89982e+05 -8.35148e+05 3.00243e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96051e+02 -4.77033e+01 3.06995e-06
DD step 311999 vol min/aver 0.952 load imb.: force 1.1% pme mesh/force 0.861
Step Time
312000 624.00000
Step 312000: Run time exceeded 0.247 hours, will terminate the run
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
7.46224e+02 1.70613e+03 1.01583e+03 1.31108e+03 8.07140e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.33650e+04 1.21400e+05 -6.86149e+03 -9.44889e+05 5.13207e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.32997e+05 1.43473e+05 -6.89524e+05 -8.35138e+05 2.97702e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.95951e+02 -1.31499e+02 3.30349e-06
Step Time
312050 624.10000
Writing checkpoint, step 312050 at Sat Feb 3 16:46:19 2018
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.46622e+02 1.71759e+03 1.01872e+03 1.30068e+03 8.34721e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32511e+04 1.22713e+05 -6.86263e+03 -9.46434e+05 5.01937e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33097e+05 1.43449e+05 -6.89648e+05 -8.35135e+05 2.97653e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96015e+02 3.64663e+01 0.00000e+00
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Statistics over 312051 steps using 3121 frames
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
8.08957e+02 1.70552e+03 1.03757e+03 1.33472e+03 8.43661e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
-1.32980e+04 1.21849e+05 -6.87619e+03 -9.45542e+05 5.10688e+03
Potential Kinetic En. Total Energy Conserved En. Temperature
-8.33029e+05 1.43631e+05 -6.89398e+05 -8.35290e+05 2.98030e+02
Pres. DC (bar) Pressure (bar) Constr. rmsd
-1.96791e+02 4.86949e-02 0.00000e+00
Box-X Box-Y Box-Z
8.35836e+00 8.37516e+00 8.29859e+00
Total Virial (kJ/mol)
4.78582e+04 -2.39435e+00 5.60431e+00
-2.27929e+00 4.79178e+04 -1.58194e+00
5.11447e+00 -1.86343e+00 4.78590e+04
Pressure (bar)
8.12028e-01 6.98724e-02 -1.25024e+00
6.33130e-02 -2.90293e+00 1.08356e+00
-1.22223e+00 1.09965e+00 2.23698e+00
Epot (kJ/mol) Coul-SR LJ-SR Coul-14 LJ-14
DNA-DNA -8.26992e+03 -1.61312e+03 -1.32980e+04 8.43661e+02
DNA-Water_and_ions -9.13774e+03 -4.56193e+02 0.00000e+00 0.00000e+00
Water_and_ions-Water_and_ions -9.28134e+05 1.23919e+05 0.00000e+00 0.00000e+00
T-DNAT-Water_and_ions
2.98385e+02 2.98024e+02
M E G A - F L O P S A C C O U N T I N G
NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels
RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table
W3=SPC/TIP3p W4=TIP4p (single or pairs)
V&F=Potential and force V=Potential only F=Force only
Computing: M-Number M-Flops % Flops
-----------------------------------------------------------------------------
Pair Search distance check 157468.189222 1417213.703 0.2
NxN Ewald Elec. + LJ [F] 5370261.391872 354437251.864 49.0
NxN Ewald Elec. + LJ [V&F] 54271.519984 5807052.638 0.8
NxN Ewald Elec. [F] 5059256.496800 308614646.305 42.7
NxN Ewald Elec. [V&F] 51127.886512 4294742.467 0.6
1,4 nonbonded interactions 594.145104 53473.059 0.0
Calc Weights 53978.581980 1943228.951 0.3
Spread Q Bspline 1151543.082240 2303086.164 0.3
Gather F Bspline 1151543.082240 6909258.493 1.0
3D-FFT 4311755.955072 34494047.641 4.8
Solve PME 1617.672384 103531.033 0.0
Reset In Box 359.683080 1079.049 0.0
CG-CoM 359.913720 1079.741 0.0
Bonds 169.755744 10015.589 0.0
Angles 460.587276 77378.662 0.0
Propers 195.968028 44876.678 0.0
RB-Dihedrals 572.925636 141512.632 0.0
Virial 912.365880 16422.586 0.0
Stop-CM 18.047580 180.476 0.0
Calc-Ekin 3598.675920 97164.250 0.0
Lincs 93.581460 5614.888 0.0
Lincs-Mat 339.701988 1358.808 0.0
Constraint-V 19527.700644 156221.605 0.0
Constraint-Vir 971.798562 23323.165 0.0
Settle 6446.845908 2082331.228 0.3
-----------------------------------------------------------------------------
Total 723036091.676 100.0
-----------------------------------------------------------------------------
D O M A I N D E C O M P O S I T I O N S T A T I S T I C S
av. #atoms communicated per step for force: 2 x 83488.3
av. #atoms communicated per step for LINCS: 2 x 5310.3
Dynamic load balancing report:
DLB was turned on during the run due to measured imbalance.
Average load imbalance: 2.1%.
The balanceable part of the MD step is 87%, load imbalance is computed from this.
Part of the total run time spent waiting due to load imbalance: 1.8%.
Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 %
Average PME mesh/force load: 0.862
Part of the total run time spent waiting due to PP/PME imbalance: 3.1 %
R E A L C Y C L E A N D T I M E A C C O U N T I N G
On 18 MPI ranks doing PP, each using 2 OpenMP threads, and
on 6 MPI ranks doing PME, each using 2 OpenMP threads
Computing: Num Num Call Wall time Giga-Cycles
Ranks Threads Count (s) total sum %
-----------------------------------------------------------------------------
Domain decomp. 18 2 6241 12.698 1140.209 1.1
DD comm. load 18 2 5643 0.049 4.440 0.0
DD comm. bounds 18 2 5042 0.522 46.863 0.0
Send X to PME 18 2 312051 2.002 179.789 0.2
Neighbor search 18 2 6242 23.893 2145.411 2.0
Comm. coord. 18 2 305809 21.607 1940.167 1.8
Force 18 2 312051 738.632 66323.051 62.2
Wait + Comm. F 18 2 312051 31.197 2801.230 2.6
PME mesh * 6 2 312051 673.527 20159.068 18.9
PME wait for PP * 216.599 6482.934 6.1
Wait + Recv. PME F 18 2 312051 5.117 459.470 0.4
NB X/F buffer ops. 18 2 923669 16.005 1437.076 1.3
Write traj. 18 2 626 0.186 16.731 0.0
Update 18 2 312051 4.720 423.813 0.4
Constraints 18 2 312051 27.972 2511.663 2.4
Comm. energies 18 2 31206 3.019 271.090 0.3
Rest 3.357 301.433 0.3
-----------------------------------------------------------------------------
Total 890.977 106669.916 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
Breakdown of PME mesh computation
-----------------------------------------------------------------------------
PME redist. X/F 6 2 624102 55.501 1661.163 1.6
PME spread 6 2 312051 195.600 5854.422 5.5
PME gather 6 2 312051 142.158 4254.867 4.0
PME 3D-FFT 6 2 624102 196.329 5876.255 5.5
PME 3D-FFT Comm. 6 2 624102 53.012 1586.685 1.5
PME solve Elec 6 2 312051 30.190 903.606 0.8
-----------------------------------------------------------------------------
Core t (s) Wall t (s) (%)
Time: 42766.907 890.977 4800.0
(ns/day) (hour/ns)
Performance: 60.521 0.397
Finished mdrun on rank 0 Sat Feb 3 16:46:19 2018
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment