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@ParkerdeWaal ParkerdeWaal/density.out Secret
Created Jul 17, 2013

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-------------------------------------------------------
Amber 12 SANDER 2012
-------------------------------------------------------
| PMEMD implementation of SANDER, Release 12
| Run on 07/17/2013 at 12:14:59
[-O]verwriting output
File Assignments:
| MDIN: density.in
| MDOUT: density.out
| INPCRD: heat.rst
| PARM: protein.prmtop
| RESTRT: density.rst
| REFC: min_2.rst
| MDVEL: mdvel
| MDEN: mden
| MDCRD: density.nc
| MDINFO: mdinfo
|LOGFILE: logfile
Here is the input file:
Constant pressure constant temperature equilibration stage 2
&cntrl
nstlim=100000, dt=0.002, ntx=5, irest=1, ntpr=500, ntwr=500, ntwx=500, temp0=
gamma_ln=4, ntb=2, ntp=1,
ntc=2, ntf=2, cut=9, ioutfm = 1,
ntr=1,
iwrap=1,
restraintmask=':1-446@CA,C,N',
restraint_wt=25.0,
&end
|--------------------- INFORMATION ----------------------
| GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE.
| Version 12.2
|
| 01/10/2013
|
| Implementation by:
| Ross C. Walker (SDSC)
| Scott Le Grand (nVIDIA)
| Duncan Poole (nVIDIA)
|
| CAUTION: The CUDA code is currently experimental.
| You use it at your own risk. Be sure to
| check ALL results carefully.
|
| Precision model in use:
| [SPFP] - Mixed Single/Double/Fixed Point Precision.
| (Default)
|
|--------------------------------------------------------
|----------------- CITATION INFORMATION -----------------
|
| When publishing work that utilized the CUDA version
| of AMBER, please cite the following in addition to
| the regular AMBER citations:
|
| - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan
| Poole; Scott Le Grand; Ross C. Walker "Routine
| microsecond molecular dynamics simulations with
| AMBER - Part II: Particle Mesh Ewald", J. Chem.
| Theory Comput., 2012, (In prep).
|
| - Andreas W. Goetz; Mark J. Williamson; Dong Xu;
| Duncan Poole; Scott Le Grand; Ross C. Walker
| "Routine microsecond molecular dynamics simulations
| with AMBER - Part I: Generalized Born", J. Chem.
| Theory Comput., 2012, 8 (5), pp1542-1555.
|
| - Scott Le Grand; Andreas W. Goetz; Ross C. Walker
| "SPFP: Speed without compromise - a mixed precision
| model for GPU accelerated molecular dynamics
| simulations.", Comp. Phys. Comm., 2013, 184
| pp374-380, DOI: 10.1016/j.cpc.2012.09.022
|
|--------------------------------------------------------
|------------------- GPU DEVICE INFO --------------------
|
| Task ID: 0
| CUDA Capable Devices Detected: 1
| CUDA Device ID in use: 0
| CUDA Device Name: Tesla K20m
| CUDA Device Global Mem Size: 4799 MB
| CUDA Device Num Multiprocessors: 13
| CUDA Device Core Freq: 0.71 GHz
|
|
| Task ID: 1
| CUDA Capable Devices Detected: 1
| CUDA Device ID in use: 0
| CUDA Device Name: Tesla K20m
| CUDA Device Global Mem Size: 4799 MB
| CUDA Device Num Multiprocessors: 13
| CUDA Device Core Freq: 0.71 GHz
|
|
| Task ID: 2
| CUDA Capable Devices Detected: 1
| CUDA Device ID in use: 0
| CUDA Device Name: Tesla K20m
| CUDA Device Global Mem Size: 4799 MB
| CUDA Device Num Multiprocessors: 13
| CUDA Device Core Freq: 0.71 GHz
|
|
| Task ID: 3
| CUDA Capable Devices Detected: 1
| CUDA Device ID in use: 0
| CUDA Device Name: Tesla K20m
| CUDA Device Global Mem Size: 4799 MB
| CUDA Device Num Multiprocessors: 13
| CUDA Device Core Freq: 0.71 GHz
|
|--------------------------------------------------------
| Conditional Compilation Defines Used:
| DIRFRC_COMTRANS
| DIRFRC_EFS
| DIRFRC_NOVEC
| MPI
| PUBFFT
| FFTLOADBAL_2PROC
| BINTRAJ
| MKL
| CUDA
| Largest sphere to fit in unit cell has radius = 40.660
| New format PARM file being parsed.
| Version = 1.000 Date = 07/17/13 Time = 08:59:17
| Note: 1-4 EEL scale factors are being read from the topology file.
| Note: 1-4 VDW scale factors are being read from the topology file.
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
getting new box info from bottom of inpcrd
NATOM = 54782 NTYPES = 19 NBONH = 51054 MBONA = 3829
NTHETH = 8406 MTHETA = 5227 NPHIH = 16484 MPHIA = 12991
NHPARM = 0 NPARM = 0 NNB = 104303 NRES = 16258
NBONA = 3829 NTHETA = 5227 NPHIA = 12991 NUMBND = 63
NUMANG = 131 NPTRA = 45 NATYP = 44 NPHB = 1
IFBOX = 1 NMXRS = 74 IFCAP = 0 NEXTRA = 0
NCOPY = 0
| Coordinate Index Table dimensions: 16 14 16
| Direct force subcell size = 5.8072 5.8086 5.5111
BOX TYPE: RECTILINEAR
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
default_name
General flags:
imin = 0, nmropt = 0
Nature and format of input:
ntx = 5, irest = 1, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 500, ntrx = 1, ntwr = 500
iwrap = 1, ntwx = 500, ntwv = 0, ntwe = 0
ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 2, ntb = 2, igb = 0, nsnb = 25
ipol = 0, gbsa = 0, iesp = 0
dielc = 1.00000, cut = 9.00000, intdiel = 1.00000
Frozen or restrained atoms:
ibelly = 0, ntr = 1
restraint_wt = 25.00000
Molecular dynamics:
nstlim = 100000, nscm = 0, nrespa = 1
t = 0.00000, dt = 0.00200, vlimit = -1.00000
Langevin dynamics temperature regulation:
ig = 71277
temp0 = 300.00000, tempi = 0.00000, gamma_ln= 4.00000
Pressure regulation:
ntp = 1
pres0 = 1.00000, comp = 44.60000, taup = 1.00000
SHAKE:
ntc = 2, jfastw = 0
tol = 0.00001
| Intermolecular bonds treatment:
| no_intermolecular_bonds = 1
| Energy averages sample interval:
| ene_avg_sampling = 500
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
vdwmeth = 1, eedmeth = 1, netfrc = 1
Box X = 92.915 Box Y = 81.320 Box Z = 88.178
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 96 NFFT2 = 84 NFFT3 = 96
Cutoff= 9.000 Tol =0.100E-04
Ewald Coefficient = 0.30768
Interpolation order = 4
| PMEMD ewald parallel performance parameters:
| block_fft = 0
| fft_blk_y_divisor = 2
| excl_recip = 0
| excl_master = 0
| atm_redist_freq = 320
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
default_name
Mask :1-446@CA,C,N; matches 1338 atoms
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
default_name
begin time read from input coords = 50.000 ps
Number of triangulated 3-point waters found: 15786
Sum of charges from parm topology file = -0.00000015
Forcing neutrality...
| Dynamic Memory, Types Used:
| Reals 2611054
| Integers 2795214
| Nonbonded Pairs Initial Allocation: 4142546
| GPU memory information (estimate):
| KB of GPU memory in use: 228890
| KB of CPU memory in use: 64538
| Running AMBER/MPI version on 4 nodes
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.39
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.84
|---------------------------------------------------
NSTEP = 500 TIME(PS) = 51.000 TEMP(K) = 298.95 PRESS = -1682.0
Etot = -124349.4771 EKtot = 33651.8242 EPtot = -158001.3013
BOND = 1377.6153 ANGLE = 3913.2319 DIHED = 5176.8256
1-4 NB = 1731.6801 1-4 EEL = 15349.4598 VDWAALS = 15682.4303
EELEC = -201613.1618 EHBOND = 0.0000 RESTRAINT = 380.6174
EAMBER (non-restraint) = -158381.9188
EKCMT = 14130.7756 VIRIAL = 39832.3734 VOLUME = 707695.5077
Density = 0.7913
------------------------------------------------------------------------------
NSTEP = 1000 TIME(PS) = 52.000 TEMP(K) = 298.76 PRESS = -967.4
Etot = -124903.0130 EKtot = 33629.9570 EPtot = -158532.9701
BOND = 1443.9118 ANGLE = 3911.6812 DIHED = 5201.4295
1-4 NB = 1717.3601 1-4 EEL = 15336.3211 VDWAALS = 16667.7871
EELEC = -203180.1430 EHBOND = 0.0000 RESTRAINT = 368.6821
EAMBER (non-restraint) = -158901.6521
EKCMT = 14108.8843 VIRIAL = 28723.4587 VOLUME = 699663.1531
Density = 0.8004
------------------------------------------------------------------------------
NSTEP = 1500 TIME(PS) = 53.000 TEMP(K) = 299.60 PRESS = -945.4
Etot = -124973.1748 EKtot = 33724.8281 EPtot = -158698.0029
BOND = 1433.9020 ANGLE = 3901.4914 DIHED = 5203.1272
1-4 NB = 1744.4347 1-4 EEL = 15282.8407 VDWAALS = 17069.6701
EELEC = -203713.5975 EHBOND = 0.0000 RESTRAINT = 380.1285
EAMBER (non-restraint) = -159078.1314
EKCMT = 14254.0905 VIRIAL = 28617.3232 VOLUME = 703656.2397
Density = 0.7958
------------------------------------------------------------------------------
NSTEP = 2000 TIME(PS) = 54.000 TEMP(K) = 299.60 PRESS = -1065.6
Etot = -124464.8423 EKtot = 33725.2930 EPtot = -158190.1352
BOND = 1408.9202 ANGLE = 3926.4320 DIHED = 5242.1687
1-4 NB = 1754.4715 1-4 EEL = 15454.7938 VDWAALS = 16290.0016
EELEC = -202640.4615 EHBOND = 0.0000 RESTRAINT = 373.5383
EAMBER (non-restraint) = -158563.6735
EKCMT = 13983.3990 VIRIAL = 30484.0086 VOLUME = 717180.2446
Density = 0.7808
------------------------------------------------------------------------------
NSTEP = 2500 TIME(PS) = 55.000 TEMP(K) = 298.65 PRESS = -514.9
Etot = -125036.7444 EKtot = 33617.6680 EPtot = -158654.4124
BOND = 1410.4102 ANGLE = 3976.1643 DIHED = 5232.8143
1-4 NB = 1742.3911 1-4 EEL = 15268.5227 VDWAALS = 17751.3705
EELEC = -204434.7735 EHBOND = 0.0000 RESTRAINT = 398.6879
EAMBER (non-restraint) = -159053.1003
EKCMT = 14093.6846 VIRIAL = 21997.0145 VOLUME = 710918.8790
Density = 0.7877
------------------------------------------------------------------------------
NSTEP = 3000 TIME(PS) = 56.000 TEMP(K) = 298.68 PRESS = -848.0
Etot = -125669.4452 EKtot = 33621.3867 EPtot = -159290.8319
BOND = 1416.3427 ANGLE = 3902.8091 DIHED = 5150.8555
1-4 NB = 1757.0433 1-4 EEL = 15320.5748 VDWAALS = 17123.9551
EELEC = -204359.7203 EHBOND = 0.0000 RESTRAINT = 397.3080
EAMBER (non-restraint) = -159688.1399
EKCMT = 14145.8043 VIRIAL = 27057.4684 VOLUME = 705183.8157
Density = 0.7941
------------------------------------------------------------------------------
NSTEP = 3500 TIME(PS) = 57.000 TEMP(K) = 299.23 PRESS = -947.1
Etot = -125022.8254 EKtot = 33683.5117 EPtot = -158706.3371
BOND = 1460.8386 ANGLE = 3957.5324 DIHED = 5245.3713
1-4 NB = 1731.4751 1-4 EEL = 15315.9217 VDWAALS = 16953.7476
EELEC = -203783.1827 EHBOND = 0.0000 RESTRAINT = 411.9588
EAMBER (non-restraint) = -159118.2959
EKCMT = 14091.3670 VIRIAL = 28695.3256 VOLUME = 714172.7832
Density = 0.7841
------------------------------------------------------------------------------
NSTEP = 4000 TIME(PS) = 58.000 TEMP(K) = 299.20 PRESS = -629.9
Etot = -125676.7324 EKtot = 33680.3086 EPtot = -159357.0410
BOND = 1481.9812 ANGLE = 3951.3759 DIHED = 5197.9691
1-4 NB = 1714.8409 1-4 EEL = 15322.9272 VDWAALS = 17258.3564
EELEC = -204699.2576 EHBOND = 0.0000 RESTRAINT = 414.7661
EAMBER (non-restraint) = -159771.8070
EKCMT = 14161.5381 VIRIAL = 23696.7751 VOLUME = 701142.1354
Density = 0.7987
------------------------------------------------------------------------------
NSTEP = 4500 TIME(PS) = 59.000 TEMP(K) = 298.09 PRESS = -1647.6
Etot = -124488.6567 EKtot = 33554.6719 EPtot = -158043.3285
BOND = 1429.4582 ANGLE = 3903.9346 DIHED = 5185.6698
1-4 NB = 1722.0772 1-4 EEL = 15350.5786 VDWAALS = 15596.5415
EELEC = -201623.7631 EHBOND = 0.0000 RESTRAINT = 392.1746
EAMBER (non-restraint) = -158435.5032
EKCMT = 14028.0198 VIRIAL = 39872.7494 VOLUME = 726495.6116
Density = 0.7708
------------------------------------------------------------------------------
NSTEP = 5000 TIME(PS) = 60.000 TEMP(K) = 301.04 PRESS = -220.9
Etot = -125605.1631 EKtot = 33886.4492 EPtot = -159491.6123
BOND = 1366.5784 ANGLE = 3958.0365 DIHED = 5203.7287
1-4 NB = 1734.0313 1-4 EEL = 15299.4791 VDWAALS = 17960.1849
EELEC = -205418.7600 EHBOND = 0.0000 RESTRAINT = 405.1088
EAMBER (non-restraint) = -159896.7211
EKCMT = 14100.7280 VIRIAL = 17460.1016 VOLUME = 704456.8748
Density = 0.7949
------------------------------------------------------------------------------
NSTEP = 5500 TIME(PS) = 61.000 TEMP(K) = 300.37 PRESS = -763.5
Etot = -125318.9960 EKtot = 33811.5547 EPtot = -159130.5507
BOND = 1367.0989 ANGLE = 3970.5988 DIHED = 5235.3066
1-4 NB = 1756.8990 1-4 EEL = 15375.8999 VDWAALS = 16838.5041
EELEC = -204066.0008 EHBOND = 0.0000 RESTRAINT = 391.1427
EAMBER (non-restraint) = -159521.6935
EKCMT = 14241.9260 VIRIAL = 25931.7183 VOLUME = 709076.6447
Density = 0.7897
------------------------------------------------------------------------------
NSTEP = 6000 TIME(PS) = 62.000 TEMP(K) = 301.13 PRESS = -822.3
Etot = -125940.7847 EKtot = 33896.7812 EPtot = -159837.5660
BOND = 1441.4587 ANGLE = 3866.1040 DIHED = 5201.9677
1-4 NB = 1720.9642 1-4 EEL = 15309.9752 VDWAALS = 17270.3114
EELEC = -205022.1021 EHBOND = 0.0000 RESTRAINT = 373.7550
EAMBER (non-restraint) = -160211.3210
EKCMT = 14217.8646 VIRIAL = 26803.9713 VOLUME = 708886.9697
Density = 0.7900
------------------------------------------------------------------------------
NSTEP = 6500 TIME(PS) = 63.000 TEMP(K) = 300.71 PRESS = -534.8
Etot = -126521.1408 EKtot = 33850.2656 EPtot = -160371.4064
BOND = 1370.1500 ANGLE = 3954.4678 DIHED = 5167.7666
1-4 NB = 1757.1982 1-4 EEL = 15360.5128 VDWAALS = 17413.9227
EELEC = -205802.4079 EHBOND = 0.0000 RESTRAINT = 406.9834
EAMBER (non-restraint) = -160778.3899
EKCMT = 14160.8040 VIRIAL = 22234.7160 VOLUME = 699196.7660
Density = 0.8009
------------------------------------------------------------------------------
NSTEP = 7000 TIME(PS) = 64.000 TEMP(K) = 300.47 PRESS = -127.4
Etot = -126501.9801 EKtot = 33823.2656 EPtot = -160325.2457
BOND = 1417.9201 ANGLE = 3891.0498 DIHED = 5187.0889
1-4 NB = 1728.4643 1-4 EEL = 15390.9724 VDWAALS = 18057.7673
EELEC = -206386.2606 EHBOND = 0.0000 RESTRAINT = 387.7522
EAMBER (non-restraint) = -160712.9979
EKCMT = 14105.2537 VIRIAL = 16022.0670 VOLUME = 696616.0350
Density = 0.8039
------------------------------------------------------------------------------
NSTEP = 7500 TIME(PS) = 65.000 TEMP(K) = 298.12 PRESS = -1005.6
Etot = -125787.2706 EKtot = 33557.8438 EPtot = -159345.1144
BOND = 1421.7421 ANGLE = 3974.6565 DIHED = 5214.5782
1-4 NB = 1746.7238 1-4 EEL = 15279.1005 VDWAALS = 16410.3014
EELEC = -203778.6285 EHBOND = 0.0000 RESTRAINT = 386.4118
EAMBER (non-restraint) = -159731.5261
EKCMT = 14001.4893 VIRIAL = 29278.9916 VOLUME = 703650.7830
Density = 0.7958
------------------------------------------------------------------------------
NSTEP = 8000 TIME(PS) = 66.000 TEMP(K) = 300.88 PRESS = -667.7
Etot = -126065.3324 EKtot = 33868.5156 EPtot = -159933.8481
BOND = 1453.2726 ANGLE = 3915.3022 DIHED = 5219.4121
1-4 NB = 1729.3921 1-4 EEL = 15280.0658 VDWAALS = 17436.4074
EELEC = -205346.8495 EHBOND = 0.0000 RESTRAINT = 379.1493
EAMBER (non-restraint) = -160312.9974
EKCMT = 14223.0004 VIRIAL = 24312.5334 VOLUME = 699836.6183
Density = 0.8002
------------------------------------------------------------------------------
NSTEP = 8500 TIME(PS) = 67.000 TEMP(K) = 298.50 PRESS = -559.0
Etot = -126474.7798 EKtot = 33601.5625 EPtot = -160076.3423
BOND = 1396.8647 ANGLE = 3862.8350 DIHED = 5201.4157
1-4 NB = 1751.9070 1-4 EEL = 15336.5681 VDWAALS = 17087.1762
EELEC = -205093.4700 EHBOND = 0.0000 RESTRAINT = 380.3611
EAMBER (non-restraint) = -160456.7034
EKCMT = 14108.2038 VIRIAL = 22579.0533 VOLUME = 701839.6522
Density = 0.7979
------------------------------------------------------------------------------
NSTEP = 9000 TIME(PS) = 68.000 TEMP(K) = 298.67 PRESS = -1214.3
Etot = -125879.1232 EKtot = 33620.6367 EPtot = -159499.7600
BOND = 1428.6432 ANGLE = 3957.8172 DIHED = 5251.3267
1-4 NB = 1759.5615 1-4 EEL = 15336.0990 VDWAALS = 16704.1541
EELEC = -204354.1703 EHBOND = 0.0000 RESTRAINT = 416.8086
EAMBER (non-restraint) = -159916.5685
EKCMT = 14049.2124 VIRIAL = 32755.5105 VOLUME = 713482.8795
Density = 0.7849
------------------------------------------------------------------------------
NSTEP = 9500 TIME(PS) = 69.000 TEMP(K) = 297.74 PRESS = -1686.0
Etot = -124112.4719 EKtot = 33515.7305 EPtot = -157628.2024
BOND = 1395.3594 ANGLE = 3870.4385 DIHED = 5220.8169
1-4 NB = 1740.5604 1-4 EEL = 15373.2046 VDWAALS = 15650.9232
EELEC = -201272.9698 EHBOND = 0.0000 RESTRAINT = 393.4645
EAMBER (non-restraint) = -158021.6669
EKCMT = 14031.1569 VIRIAL = 41098.6147 VOLUME = 743555.3089
Density = 0.7531
------------------------------------------------------------------------------
NSTEP = 10000 TIME(PS) = 70.000 TEMP(K) = 301.71 PRESS = -419.1
Etot = -123958.3319 EKtot = 33962.5156 EPtot = -157920.8476
BOND = 1393.3280 ANGLE = 3941.8508 DIHED = 5199.4288
1-4 NB = 1727.3074 1-4 EEL = 15392.4930 VDWAALS = 17507.5510
EELEC = -203487.3075 EHBOND = 0.0000 RESTRAINT = 404.5009
EAMBER (non-restraint) = -158325.3485
EKCMT = 14339.2888 VIRIAL = 21038.1438 VOLUME = 740207.6263
Density = 0.7565
------------------------------------------------------------------------------
NSTEP = 10500 TIME(PS) = 71.000 TEMP(K) = 302.04 PRESS = -587.5
Etot = -125272.6183 EKtot = 33999.6250 EPtot = -159272.2433
BOND = 1447.8807 ANGLE = 3865.1661 DIHED = 5161.7568
1-4 NB = 1755.5126 1-4 EEL = 15304.6598 VDWAALS = 17440.5858
EELEC = -204647.5593 EHBOND = 0.0000 RESTRAINT = 399.7542
EAMBER (non-restraint) = -159671.9976
EKCMT = 14335.7021 VIRIAL = 23543.1448 VOLUME = 725904.4730
Density = 0.7714
------------------------------------------------------------------------------
NSTEP = 11000 TIME(PS) = 72.000 TEMP(K) = 300.24 PRESS = -618.5
Etot = -125717.6360 EKtot = 33797.0938 EPtot = -159514.7297
BOND = 1391.8436 ANGLE = 3878.9344 DIHED = 5133.8530
1-4 NB = 1736.2242 1-4 EEL = 15324.1262 VDWAALS = 17388.8506
EELEC = -204768.0505 EHBOND = 0.0000 RESTRAINT = 399.4888
EAMBER (non-restraint) = -159914.2185
EKCMT = 14213.5790 VIRIAL = 23855.1453 VOLUME = 721966.2835
Density = 0.7756
------------------------------------------------------------------------------
NSTEP = 11500 TIME(PS) = 73.000 TEMP(K) = 300.10 PRESS = -1459.3
Etot = -124050.1748 EKtot = 33781.2852 EPtot = -157831.4599
BOND = 1539.0612 ANGLE = 3943.9044 DIHED = 5224.2729
1-4 NB = 1713.3100 1-4 EEL = 15296.2106 VDWAALS = 15690.2191
EELEC = -201610.4730 EHBOND = 0.0000 RESTRAINT = 372.0348
EAMBER (non-restraint) = -158203.4947
EKCMT = 14129.6322 VIRIAL = 37791.6252 VOLUME = 751001.0783
Density = 0.7457
------------------------------------------------------------------------------
NSTEP = 12000 TIME(PS) = 74.000 TEMP(K) = 303.32 PRESS = 905.4
Etot = -126777.1204 EKtot = 34143.1758 EPtot = -160920.2962
BOND = 1356.4622 ANGLE = 3904.6546 DIHED = 5212.3334
1-4 NB = 1758.4029 1-4 EEL = 15363.5676 VDWAALS = 19595.2111
EELEC = -208493.6660 EHBOND = 0.0000 RESTRAINT = 382.7380
EAMBER (non-restraint) = -161303.0342
EKCMT = 14327.2824 VIRIAL = 665.9279 VOLUME = 698829.3620
Density = 0.8013
------------------------------------------------------------------------------
NSTEP = 12500 TIME(PS) = 75.000 TEMP(K) = 300.63 PRESS = -403.0
Etot = -126293.5299 EKtot = 33840.9219 EPtot = -160134.4517
BOND = 1434.3735 ANGLE = 4013.3167 DIHED = 5182.3917
1-4 NB = 1741.8713 1-4 EEL = 15363.1241 VDWAALS = 17313.5409
EELEC = -205572.6287 EHBOND = 0.0000 RESTRAINT = 389.5588
EAMBER (non-restraint) = -160524.0105
EKCMT = 14295.5093 VIRIAL = 20471.4350 VOLUME = 709856.0821
Density = 0.7889
------------------------------------------------------------------------------
NSTEP = 13000 TIME(PS) = 76.000 TEMP(K) = 301.04 PRESS = 533.0
Etot = -127083.2652 EKtot = 33887.5234 EPtot = -160970.7887
BOND = 1468.7040 ANGLE = 3894.7582 DIHED = 5207.0823
1-4 NB = 1756.6395 1-4 EEL = 15382.0828 VDWAALS = 18655.7759
EELEC = -207722.1130 EHBOND = 0.0000 RESTRAINT = 386.2818
EAMBER (non-restraint) = -161357.0705
EKCMT = 14316.4274 VIRIAL = 6387.7531 VOLUME = 689004.6910
Density = 0.8128
------------------------------------------------------------------------------
NSTEP = 13500 TIME(PS) = 77.000 TEMP(K) = 298.98 PRESS = -1037.4
Etot = -126613.9985 EKtot = 33655.0820 EPtot = -160269.0805
BOND = 1414.6122 ANGLE = 3943.8735 DIHED = 5182.4343
1-4 NB = 1730.2356 1-4 EEL = 15366.5172 VDWAALS = 16778.7014
EELEC = -205068.9708 EHBOND = 0.0000 RESTRAINT = 383.5161
EAMBER (non-restraint) = -160652.5966
EKCMT = 14099.7665 VIRIAL = 29960.8792 VOLUME = 708111.2153
Density = 0.7908
------------------------------------------------------------------------------
NSTEP = 14000 TIME(PS) = 78.000 TEMP(K) = 298.38 PRESS = -287.8
Etot = -127513.8738 EKtot = 33587.4062 EPtot = -161101.2801
BOND = 1382.1908 ANGLE = 3986.0911 DIHED = 5207.6373
1-4 NB = 1747.9517 1-4 EEL = 15387.5843 VDWAALS = 17448.6937
EELEC = -206659.9699 EHBOND = 0.0000 RESTRAINT = 398.5410
EAMBER (non-restraint) = -161499.8211
EKCMT = 14076.9258 VIRIAL = 18361.0462 VOLUME = 689345.2044
Density = 0.8124
------------------------------------------------------------------------------
NSTEP = 14500 TIME(PS) = 79.000 TEMP(K) = 299.01 PRESS = -835.6
Etot = -126901.3080 EKtot = 33657.9531 EPtot = -160559.2611
BOND = 1391.0965 ANGLE = 3848.3815 DIHED = 5179.6337
1-4 NB = 1764.2478 1-4 EEL = 15396.4814 VDWAALS = 16839.1712
EELEC = -205371.8994 EHBOND = 0.0000 RESTRAINT = 393.6260
EAMBER (non-restraint) = -160952.8872
EKCMT = 14076.6821 VIRIAL = 26766.7245 VOLUME = 703366.0955
Density = 0.7962
------------------------------------------------------------------------------
NSTEP = 15000 TIME(PS) = 80.000 TEMP(K) = 300.94 PRESS = -531.7
Etot = -126206.5389 EKtot = 33876.2969 EPtot = -160082.8357
BOND = 1417.1491 ANGLE = 3991.1433 DIHED = 5215.1649
1-4 NB = 1736.4437 1-4 EEL = 15281.3875 VDWAALS = 17288.7551
EELEC = -205403.6425 EHBOND = 0.0000 RESTRAINT = 390.7633
EAMBER (non-restraint) = -160473.5990
EKCMT = 14283.7339 VIRIAL = 22409.0963 VOLUME = 707843.7839
Density = 0.7911
------------------------------------------------------------------------------
NSTEP = 15500 TIME(PS) = 81.000 TEMP(K) = 299.82 PRESS = -183.1
Etot = -126946.8248 EKtot = 33749.6523 EPtot = -160696.4771
BOND = 1410.2051 ANGLE = 3889.8135 DIHED = 5187.3119
1-4 NB = 1754.5231 1-4 EEL = 15365.2849 VDWAALS = 17495.0274
EELEC = -206168.9745 EHBOND = 0.0000 RESTRAINT = 370.3314
EAMBER (non-restraint) = -161066.8085
EKCMT = 14197.9981 VIRIAL = 16936.7618 VOLUME = 692823.2022
Density = 0.8083
------------------------------------------------------------------------------
NSTEP = 16000 TIME(PS) = 82.000 TEMP(K) = 300.87 PRESS = 87.3
Etot = -127396.6652 EKtot = 33867.8555 EPtot = -161264.5207
BOND = 1474.8936 ANGLE = 3934.0675 DIHED = 5217.3643
1-4 NB = 1765.6979 1-4 EEL = 15385.4230 VDWAALS = 18131.7712
EELEC = -207569.6656 EHBOND = 0.0000 RESTRAINT = 395.9273
EAMBER (non-restraint) = -161660.4480
EKCMT = 14212.4075 VIRIAL = 12933.6536 VOLUME = 678261.5725
Density = 0.8256
------------------------------------------------------------------------------
NSTEP = 16500 TIME(PS) = 83.000 TEMP(K) = 299.49 PRESS = -692.4
Etot = -126987.3352 EKtot = 33712.8398 EPtot = -160700.1750
BOND = 1389.2208 ANGLE = 3969.4970 DIHED = 5193.6991
1-4 NB = 1749.3494 1-4 EEL = 15310.5745 VDWAALS = 16717.7012
EELEC = -205416.4496 EHBOND = 0.0000 RESTRAINT = 386.2326
EAMBER (non-restraint) = -161086.4076
EKCMT = 14189.8172 VIRIAL = 24491.2592 VOLUME = 689089.9037
Density = 0.8127
------------------------------------------------------------------------------
NSTEP = 17000 TIME(PS) = 84.000 TEMP(K) = 300.16 PRESS = -479.7
Etot = -126506.8833 EKtot = 33787.5117 EPtot = -160294.3950
BOND = 1385.9222 ANGLE = 3954.3763 DIHED = 5191.9127
1-4 NB = 1771.0020 1-4 EEL = 15326.8743 VDWAALS = 17448.5530
EELEC = -205762.8778 EHBOND = 0.0000 RESTRAINT = 389.8423
EAMBER (non-restraint) = -160684.2373
EKCMT = 14257.4521 VIRIAL = 21459.9948 VOLUME = 695335.9895
Density = 0.8054
------------------------------------------------------------------------------
NSTEP = 17500 TIME(PS) = 85.000 TEMP(K) = 297.80 PRESS = -753.1
Etot = -125475.2447 EKtot = 33521.7969 EPtot = -158997.0415
BOND = 1456.7995 ANGLE = 4032.8517 DIHED = 5200.2767
1-4 NB = 1731.6439 1-4 EEL = 15291.2189 VDWAALS = 17129.4548
EELEC = -204233.0874 EHBOND = 0.0000 RESTRAINT = 393.8004
EAMBER (non-restraint) = -159390.8419
EKCMT = 14096.2271 VIRIAL = 25730.9061 VOLUME = 715548.3089
Density = 0.7826
------------------------------------------------------------------------------
NSTEP = 18000 TIME(PS) = 86.000 TEMP(K) = 298.92 PRESS = -312.4
Etot = -126311.1150 EKtot = 33648.0898 EPtot = -159959.2048
BOND = 1394.7691 ANGLE = 3925.9463 DIHED = 5144.3959
1-4 NB = 1711.6605 1-4 EEL = 15359.9095 VDWAALS = 17594.8093
EELEC = -205475.2876 EHBOND = 0.0000 RESTRAINT = 384.5922
EAMBER (non-restraint) = -160343.7970
EKCMT = 14031.5697 VIRIAL = 18804.3309 VOLUME = 707616.2558
Density = 0.7914
------------------------------------------------------------------------------
NSTEP = 18500 TIME(PS) = 87.000 TEMP(K) = 299.71 PRESS = -447.4
Etot = -126471.9322 EKtot = 33737.7227 EPtot = -160209.6548
BOND = 1450.6020 ANGLE = 3948.5169 DIHED = 5157.5254
1-4 NB = 1744.4116 1-4 EEL = 15337.9760 VDWAALS = 17252.8087
EELEC = -205498.1379 EHBOND = 0.0000 RESTRAINT = 396.6424
EAMBER (non-restraint) = -160606.2973
EKCMT = 14216.3018 VIRIAL = 21035.8950 VOLUME = 705927.3485
Density = 0.7933
------------------------------------------------------------------------------
NSTEP = 19000 TIME(PS) = 88.000 TEMP(K) = 299.32 PRESS = 37.8
Etot = -127324.4479 EKtot = 33693.5742 EPtot = -161018.0221
BOND = 1445.9985 ANGLE = 3929.3948 DIHED = 5161.7074
1-4 NB = 1738.4377 1-4 EEL = 15333.0463 VDWAALS = 18117.2562
EELEC = -207150.1515 EHBOND = 0.0000 RESTRAINT = 406.2884
EAMBER (non-restraint) = -161424.3105
EKCMT = 14120.3459 VIRIAL = 13554.7682 VOLUME = 692299.1312
Density = 0.8089
------------------------------------------------------------------------------
NSTEP = 19500 TIME(PS) = 89.000 TEMP(K) = 298.63 PRESS = -320.5
Etot = -127414.3671 EKtot = 33615.6055 EPtot = -161029.9726
BOND = 1427.2868 ANGLE = 3899.0549 DIHED = 5184.3638
1-4 NB = 1750.3547 1-4 EEL = 15346.8130 VDWAALS = 17523.1769
EELEC = -206547.0286 EHBOND = 0.0000 RESTRAINT = 386.0060
EAMBER (non-restraint) = -161415.9785
EKCMT = 14026.5233 VIRIAL = 18794.7274 VOLUME = 689101.8767
Density = 0.8126
------------------------------------------------------------------------------
NSTEP = 20000 TIME(PS) = 90.000 TEMP(K) = 301.44 PRESS = -613.8
Etot = -126756.0816 EKtot = 33932.0273 EPtot = -160688.1089
BOND = 1421.9657 ANGLE = 3826.6032 DIHED = 5166.4604
1-4 NB = 1759.1734 1-4 EEL = 15362.6534 VDWAALS = 17730.7055
EELEC = -206347.3712 EHBOND = 0.0000 RESTRAINT = 391.7008
EAMBER (non-restraint) = -161079.8097
EKCMT = 14236.2487 VIRIAL = 23515.2660 VOLUME = 700189.6788
Density = 0.7998
------------------------------------------------------------------------------
NSTEP = 20500 TIME(PS) = 91.000 TEMP(K) = 300.37 PRESS = -933.1
Etot = -126165.5801 EKtot = 33811.6055 EPtot = -159977.1856
BOND = 1409.3686 ANGLE = 4031.6959 DIHED = 5160.9687
1-4 NB = 1736.9241 1-4 EEL = 15318.0597 VDWAALS = 16609.9857
EELEC = -204632.7105 EHBOND = 0.0000 RESTRAINT = 388.5222
EAMBER (non-restraint) = -160365.7078
EKCMT = 14143.4530 VIRIAL = 28442.9715 VOLUME = 709791.8583
Density = 0.7890
------------------------------------------------------------------------------
NSTEP = 21000 TIME(PS) = 92.000 TEMP(K) = 303.14 PRESS = 381.7
Etot = -126543.8464 EKtot = 34122.9414 EPtot = -160666.7878
BOND = 1428.1709 ANGLE = 3931.9886 DIHED = 5174.0288
1-4 NB = 1758.3863 1-4 EEL = 15381.9611 VDWAALS = 18690.1891
EELEC = -207424.9748 EHBOND = 0.0000 RESTRAINT = 393.4622
EAMBER (non-restraint) = -161060.2500
EKCMT = 14401.4996 VIRIAL = 8630.3353 VOLUME = 700349.3777
Density = 0.7996
------------------------------------------------------------------------------
NSTEP = 21500 TIME(PS) = 93.000 TEMP(K) = 298.66 PRESS = -1329.3
Etot = -126176.5748 EKtot = 33618.8789 EPtot = -159795.4537
BOND = 1431.4270 ANGLE = 3903.0591 DIHED = 5165.5506
1-4 NB = 1709.0594 1-4 EEL = 15305.1086 VDWAALS = 16138.1906
EELEC = -203811.8239 EHBOND = 0.0000 RESTRAINT = 363.9748
EAMBER (non-restraint) = -160159.4286
EKCMT = 14046.4209 VIRIAL = 34693.4431 VOLUME = 719371.9454
Density = 0.7784
------------------------------------------------------------------------------
NSTEP = 22000 TIME(PS) = 94.000 TEMP(K) = 300.04 PRESS = -1290.3
Etot = -125244.3956 EKtot = 33774.4922 EPtot = -159018.8878
BOND = 1407.9478 ANGLE = 3963.8566 DIHED = 5154.8977
1-4 NB = 1701.3483 1-4 EEL = 15308.8849 VDWAALS = 16213.5558
EELEC = -203150.8550 EHBOND = 0.0000 RESTRAINT = 381.4761
EAMBER (non-restraint) = -159400.3640
EKCMT = 14182.3238 VIRIAL = 34530.7453 VOLUME = 730377.0365
Density = 0.7667
------------------------------------------------------------------------------
NSTEP = 22500 TIME(PS) = 95.000 TEMP(K) = 301.22 PRESS = 135.5
Etot = -126030.8309 EKtot = 33906.8516 EPtot = -159937.6824
BOND = 1441.7103 ANGLE = 3849.0334 DIHED = 5171.9969
1-4 NB = 1754.0779 1-4 EEL = 15413.2174 VDWAALS = 18028.8015
EELEC = -205946.3716 EHBOND = 0.0000 RESTRAINT = 349.8518
EAMBER (non-restraint) = -160287.5342
EKCMT = 14261.1707 VIRIAL = 12154.6221 VOLUME = 720054.9350
Density = 0.7777
------------------------------------------------------------------------------
NSTEP = 23000 TIME(PS) = 96.000 TEMP(K) = 298.47 PRESS = -1377.3
Etot = -125624.3585 EKtot = 33597.9883 EPtot = -159222.3468
BOND = 1397.6179 ANGLE = 3994.8154 DIHED = 5153.8041
1-4 NB = 1726.6441 1-4 EEL = 15365.1084 VDWAALS = 16219.0028
EELEC = -203460.1095 EHBOND = 0.0000 RESTRAINT = 380.7701
EAMBER (non-restraint) = -159603.1168
EKCMT = 14176.3360 VIRIAL = 36114.1918 VOLUME = 737729.1818
Density = 0.7591
------------------------------------------------------------------------------
NSTEP = 23500 TIME(PS) = 97.000 TEMP(K) = 298.58 PRESS = -1078.9
Etot = -125302.5553 EKtot = 33609.7539 EPtot = -158912.3092
BOND = 1440.8430 ANGLE = 3989.3137 DIHED = 5157.4745
1-4 NB = 1746.6195 1-4 EEL = 15354.6689 VDWAALS = 16611.5229
EELEC = -203598.2265 EHBOND = 0.0000 RESTRAINT = 385.4747
EAMBER (non-restraint) = -159297.7840
EKCMT = 14130.5547 VIRIAL = 31554.6708 VOLUME = 747962.4658
Density = 0.7487
------------------------------------------------------------------------------
NSTEP = 24000 TIME(PS) = 98.000 TEMP(K) = 299.50 PRESS = -951.0
Etot = -125530.4793 EKtot = 33714.1523 EPtot = -159244.6316
BOND = 1446.7346 ANGLE = 3884.7860 DIHED = 5139.6860
1-4 NB = 1749.6693 1-4 EEL = 15404.2345 VDWAALS = 16986.7908
EELEC = -204248.9967 EHBOND = 0.0000 RESTRAINT = 392.4638
EAMBER (non-restraint) = -159637.0954
EKCMT = 14048.2603 VIRIAL = 29353.3928 VOLUME = 745419.9067
Density = 0.7512
------------------------------------------------------------------------------
NSTEP = 24500 TIME(PS) = 99.000 TEMP(K) = 301.36 PRESS = 1010.4
Etot = -127182.8581 EKtot = 33923.0117 EPtot = -161105.8699
BOND = 1487.7804 ANGLE = 3951.9638 DIHED = 5193.8450
1-4 NB = 1746.8512 1-4 EEL = 15344.2170 VDWAALS = 19672.2406
EELEC = -208897.3687 EHBOND = 0.0000 RESTRAINT = 394.6009
EAMBER (non-restraint) = -161500.4708
EKCMT = 14215.4884 VIRIAL = -1284.9771 VOLUME = 710483.3256
Density = 0.7882
------------------------------------------------------------------------------
NSTEP = 25000 TIME(PS) = 100.000 TEMP(K) = 299.05 PRESS = -488.0
Etot = -127081.0826 EKtot = 33662.6875 EPtot = -160743.7701
BOND = 1404.0811 ANGLE = 3966.4643 DIHED = 5183.0569
1-4 NB = 1739.9852 1-4 EEL = 15357.8644 VDWAALS = 17461.9965
EELEC = -206252.2377 EHBOND = 0.0000 RESTRAINT = 395.0193
EAMBER (non-restraint) = -161138.7893
EKCMT = 14038.0609 VIRIAL = 21604.0332 VOLUME = 718058.1338
Density = 0.7799
------------------------------------------------------------------------------
NSTEP = 25500 TIME(PS) = 101.000 TEMP(K) = 301.18 PRESS = 494.2
Etot = -127453.4834 EKtot = 33902.6172 EPtot = -161356.1006
BOND = 1389.3990 ANGLE = 3938.8932 DIHED = 5147.6474
1-4 NB = 1771.0525 1-4 EEL = 15378.1888 VDWAALS = 18999.1298
EELEC = -208380.8012 EHBOND = 0.0000 RESTRAINT = 400.3900
EAMBER (non-restraint) = -161756.4906
EKCMT = 14161.4560 VIRIAL = 6626.1355 VOLUME = 706122.8498
Density = 0.7931
------------------------------------------------------------------------------
NSTEP = 26000 TIME(PS) = 102.000 TEMP(K) = 299.64 PRESS = -94.9
Etot = -127316.8094 EKtot = 33729.7344 EPtot = -161046.5438
BOND = 1444.0471 ANGLE = 3890.5007 DIHED = 5166.8293
1-4 NB = 1748.9995 1-4 EEL = 15389.2063 VDWAALS = 17947.4914
EELEC = -207020.3526 EHBOND = 0.0000 RESTRAINT = 386.7344
EAMBER (non-restraint) = -161433.2783
EKCMT = 14161.9744 VIRIAL = 15614.9640 VOLUME = 709180.1200
Density = 0.7896
------------------------------------------------------------------------------
NSTEP = 26500 TIME(PS) = 103.000 TEMP(K) = 300.73 PRESS = -1102.7
Etot = -125718.4856 EKtot = 33852.5898 EPtot = -159571.0755
BOND = 1405.9493 ANGLE = 3907.8757 DIHED = 5165.9619
1-4 NB = 1721.7506 1-4 EEL = 15358.8632 VDWAALS = 16450.6826
EELEC = -203986.7842 EHBOND = 0.0000 RESTRAINT = 404.6254
EAMBER (non-restraint) = -159975.7008
EKCMT = 14192.3610 VIRIAL = 31728.2962 VOLUME = 736502.9984
Density = 0.7603
------------------------------------------------------------------------------
NSTEP = 27000 TIME(PS) = 104.000 TEMP(K) = 298.81 PRESS = -856.8
Etot = -125493.7028 EKtot = 33635.6914 EPtot = -159129.3943
BOND = 1420.2564 ANGLE = 3889.6500 DIHED = 5189.2831
1-4 NB = 1740.4114 1-4 EEL = 15369.6869 VDWAALS = 16666.4991
EELEC = -203790.6991 EHBOND = 0.0000 RESTRAINT = 385.5178
EAMBER (non-restraint) = -159514.9121
EKCMT = 14083.8860 VIRIAL = 27845.9527 VOLUME = 743911.9494
Density = 0.7528
------------------------------------------------------------------------------
NSTEP = 27500 TIME(PS) = 105.000 TEMP(K) = 299.06 PRESS = -204.6
Etot = -126716.8650 EKtot = 33664.3711 EPtot = -160381.2361
BOND = 1424.9186 ANGLE = 3970.2976 DIHED = 5211.4814
1-4 NB = 1742.8126 1-4 EEL = 15340.8892 VDWAALS = 17752.2966
EELEC = -206225.0720 EHBOND = 0.0000 RESTRAINT = 401.1397
EAMBER (non-restraint) = -160782.3758
EKCMT = 14180.1279 VIRIAL = 17383.3280 VOLUME = 724988.5031
Density = 0.7724
------------------------------------------------------------------------------
NSTEP = 28000 TIME(PS) = 106.000 TEMP(K) = 297.69 PRESS = -1520.8
Etot = -125833.2796 EKtot = 33509.9258 EPtot = -159343.2054
BOND = 1455.6769 ANGLE = 3932.2817 DIHED = 5174.5255
1-4 NB = 1711.2586 1-4 EEL = 15310.0892 VDWAALS = 15694.6018
EELEC = -202990.2062 EHBOND = 0.0000 RESTRAINT = 368.5671
EAMBER (non-restraint) = -159711.7725
EKCMT = 14086.3711 VIRIAL = 38756.5012 VOLUME = 751295.8701
Density = 0.7454
------------------------------------------------------------------------------
NSTEP = 28500 TIME(PS) = 107.000 TEMP(K) = 298.37 PRESS = -458.6
Etot = -125857.6319 EKtot = 33586.5547 EPtot = -159444.1865
BOND = 1405.3344 ANGLE = 3994.3956 DIHED = 5198.4101
1-4 NB = 1738.1665 1-4 EEL = 15333.2680 VDWAALS = 17425.4452
EELEC = -204926.7064 EHBOND = 0.0000 RESTRAINT = 387.5000
EAMBER (non-restraint) = -159831.6865
EKCMT = 14020.8097 VIRIAL = 21451.7179 VOLUME = 750542.1226
Density = 0.7461
------------------------------------------------------------------------------
NSTEP = 29000 TIME(PS) = 108.000 TEMP(K) = 297.40 PRESS = -559.9
Etot = -125838.7597 EKtot = 33476.8555 EPtot = -159315.6152
BOND = 1412.1228 ANGLE = 3896.7325 DIHED = 5101.8601
1-4 NB = 1716.4354 1-4 EEL = 15402.8028 VDWAALS = 17203.5902
EELEC = -204433.7435 EHBOND = 0.0000 RESTRAINT = 384.5845
EAMBER (non-restraint) = -159700.1997
EKCMT = 14048.0122 VIRIAL = 23165.2339 VOLUME = 754243.2244
Density = 0.7425
------------------------------------------------------------------------------
NSTEP = 29500 TIME(PS) = 109.000 TEMP(K) = 298.07 PRESS = -1413.8
Etot = -125084.2621 EKtot = 33552.5977 EPtot = -158636.8598
BOND = 1475.2711 ANGLE = 3915.6648 DIHED = 5158.3601
1-4 NB = 1740.4130 1-4 EEL = 15373.1935 VDWAALS = 15826.3096
EELEC = -202530.1638 EHBOND = 0.0000 RESTRAINT = 404.0919
EAMBER (non-restraint) = -159040.9516
EKCMT = 14020.0178 VIRIAL = 37683.2228 VOLUME = 775176.3211
Density = 0.7224
------------------------------------------------------------------------------
NSTEP = 30000 TIME(PS) = 110.000 TEMP(K) = 300.72 PRESS = -896.7
Etot = -124848.5810 EKtot = 33850.6289 EPtot = -158699.2099
BOND = 1381.4147 ANGLE = 3899.0441 DIHED = 5166.3858
1-4 NB = 1713.1902 1-4 EEL = 15284.9257 VDWAALS = 16837.8350
EELEC = -203382.6094 EHBOND = 0.0000 RESTRAINT = 400.6039
EAMBER (non-restraint) = -159099.8139
EKCMT = 14148.1271 VIRIAL = 29314.9643 VOLUME = 783366.4551
Density = 0.7149
------------------------------------------------------------------------------
NSTEP = 30500 TIME(PS) = 111.000 TEMP(K) = 299.65 PRESS = -959.0
Etot = -124170.8452 EKtot = 33730.9336 EPtot = -157901.7788
BOND = 1396.4450 ANGLE = 3871.0387 DIHED = 5177.8010
1-4 NB = 1747.6935 1-4 EEL = 15350.7243 VDWAALS = 16492.8901
EELEC = -202350.3276 EHBOND = 0.0000 RESTRAINT = 411.9562
EAMBER (non-restraint) = -158313.7350
EKCMT = 14170.5109 VIRIAL = 30646.5655 VOLUME = 795719.4620
Density = 0.7038
------------------------------------------------------------------------------
NSTEP = 31000 TIME(PS) = 112.000 TEMP(K) = 303.62 PRESS = -337.9
Etot = -125568.6770 EKtot = 34177.7734 EPtot = -159746.4504
BOND = 1437.7590 ANGLE = 4016.8124 DIHED = 5157.5144
1-4 NB = 1747.7788 1-4 EEL = 15322.8295 VDWAALS = 17669.7422
EELEC = -205506.2388 EHBOND = 0.0000 RESTRAINT = 407.3521
EAMBER (non-restraint) = -160153.8025
EKCMT = 14391.2421 VIRIAL = 19950.1701 VOLUME = 761897.7723
Density = 0.7350
------------------------------------------------------------------------------
NSTEP = 31500 TIME(PS) = 113.000 TEMP(K) = 297.06 PRESS = -1566.5
Etot = -125134.0203 EKtot = 33438.5039 EPtot = -158572.5242
BOND = 1429.7096 ANGLE = 3947.9133 DIHED = 5129.1093
1-4 NB = 1742.4327 1-4 EEL = 15326.5618 VDWAALS = 15642.6104
EELEC = -202177.1670 EHBOND = 0.0000 RESTRAINT = 386.3056
EAMBER (non-restraint) = -158958.8298
EKCMT = 14078.2443 VIRIAL = 40998.8702 VOLUME = 795956.9132
Density = 0.7035
------------------------------------------------------------------------------
NSTEP = 32000 TIME(PS) = 114.000 TEMP(K) = 295.35 PRESS = -1676.4
Etot = -123287.1297 EKtot = 33246.2305 EPtot = -156533.3602
BOND = 1441.1209 ANGLE = 3907.8633 DIHED = 5151.7048
1-4 NB = 1732.9813 1-4 EEL = 15387.7299 VDWAALS = 15195.9561
EELEC = -199756.1295 EHBOND = 0.0000 RESTRAINT = 405.4130
EAMBER (non-restraint) = -156938.7732
EKCMT = 14056.4895 VIRIAL = 44221.6812 VOLUME = 833382.0072
Density = 0.6720
------------------------------------------------------------------------------
NSTEP = 32500 TIME(PS) = 115.000 TEMP(K) = 300.24 PRESS = -347.4
Etot = -124894.5111 EKtot = 33796.8789 EPtot = -158691.3900
BOND = 1430.2972 ANGLE = 3878.6092 DIHED = 5244.5684
1-4 NB = 1749.0668 1-4 EEL = 15374.8659 VDWAALS = 18187.1243
EELEC = -204954.4853 EHBOND = 0.0000 RESTRAINT = 398.5634
EAMBER (non-restraint) = -159089.9533
EKCMT = 14281.4728 VIRIAL = 20362.8552 VOLUME = 810666.0505
Density = 0.6908
------------------------------------------------------------------------------
NSTEP = 33000 TIME(PS) = 116.000 TEMP(K) = 301.28 PRESS = -113.3
Etot = -125574.9767 EKtot = 33913.7461 EPtot = -159488.7228
BOND = 1406.1245 ANGLE = 3882.1046 DIHED = 5158.2676
1-4 NB = 1734.7005 1-4 EEL = 15345.7729 VDWAALS = 18073.4355
EELEC = -205478.0212 EHBOND = 0.0000 RESTRAINT = 388.8929
EAMBER (non-restraint) = -159877.6156
EKCMT = 14325.4241 VIRIAL = 16272.9976 VOLUME = 796281.6099
Density = 0.7033
------------------------------------------------------------------------------
NSTEP = 33500 TIME(PS) = 117.000 TEMP(K) = 301.34 PRESS = -661.6
Etot = -125239.1500 EKtot = 33920.7305 EPtot = -159159.8805
BOND = 1394.8540 ANGLE = 3937.8704 DIHED = 5175.7174
1-4 NB = 1739.7838 1-4 EEL = 15370.4356 VDWAALS = 17107.0116
EELEC = -204265.3095 EHBOND = 0.0000 RESTRAINT = 379.7561
EAMBER (non-restraint) = -159539.6366
EKCMT = 14240.2055 VIRIAL = 25687.2170 VOLUME = 801376.5019
Density = 0.6988
------------------------------------------------------------------------------
NSTEP = 34000 TIME(PS) = 118.000 TEMP(K) = 302.17 PRESS = -373.7
Etot = -125597.5955 EKtot = 34013.6875 EPtot = -159611.2830
BOND = 1436.1905 ANGLE = 3923.0707 DIHED = 5168.0182
1-4 NB = 1729.7250 1-4 EEL = 15352.0957 VDWAALS = 17590.7073
EELEC = -205189.5310 EHBOND = 0.0000 RESTRAINT = 378.4406
EAMBER (non-restraint) = -159989.7236
EKCMT = 14228.7598 VIRIAL = 20625.9607 VOLUME = 792825.7996
Density = 0.7063
------------------------------------------------------------------------------
NSTEP = 34500 TIME(PS) = 119.000 TEMP(K) = 300.27 PRESS = -829.6
Etot = -124932.3889 EKtot = 33799.8125 EPtot = -158732.2014
BOND = 1403.8170 ANGLE = 3908.0566 DIHED = 5170.9984
1-4 NB = 1742.5648 1-4 EEL = 15357.7343 VDWAALS = 16480.5746
EELEC = -203187.2002 EHBOND = 0.0000 RESTRAINT = 391.2531
EAMBER (non-restraint) = -159123.4545
EKCMT = 14146.0380 VIRIAL = 28565.2964 VOLUME = 805002.7604
Density = 0.6956
------------------------------------------------------------------------------
NSTEP = 35000 TIME(PS) = 120.000 TEMP(K) = 303.64 PRESS = -349.1
Etot = -125466.1670 EKtot = 34179.4258 EPtot = -159645.5928
BOND = 1410.4601 ANGLE = 3886.1035 DIHED = 5145.9226
1-4 NB = 1750.1334 1-4 EEL = 15412.5896 VDWAALS = 17687.6780
EELEC = -205312.5178 EHBOND = 0.0000 RESTRAINT = 374.0377
EAMBER (non-restraint) = -160019.6305
EKCMT = 14329.7940 VIRIAL = 20315.0644 VOLUME = 793991.2642
Density = 0.7053
------------------------------------------------------------------------------
NSTEP = 35500 TIME(PS) = 121.000 TEMP(K) = 300.32 PRESS = -824.0
Etot = -124911.5799 EKtot = 33806.3438 EPtot = -158717.9236
BOND = 1445.8260 ANGLE = 3907.4679 DIHED = 5200.8551
1-4 NB = 1739.6769 1-4 EEL = 15388.1711 VDWAALS = 16988.9693
EELEC = -203791.5635 EHBOND = 0.0000 RESTRAINT = 402.6736
EAMBER (non-restraint) = -159120.5972
EKCMT = 14164.0009 VIRIAL = 28650.7216 VOLUME = 814296.5743
Density = 0.6877
------------------------------------------------------------------------------
NSTEP = 36000 TIME(PS) = 122.000 TEMP(K) = 302.73 PRESS = 7.1
Etot = -126651.0542 EKtot = 34076.9141 EPtot = -160727.9682
BOND = 1416.3954 ANGLE = 3970.5394 DIHED = 5218.4772
1-4 NB = 1750.3418 1-4 EEL = 15335.5765 VDWAALS = 18662.0433
EELEC = -207460.1452 EHBOND = 0.0000 RESTRAINT = 378.8033
EAMBER (non-restraint) = -161106.7715
EKCMT = 14333.5458 VIRIAL = 14213.5715 VOLUME = 779952.9457
Density = 0.7180
------------------------------------------------------------------------------
NSTEP = 36500 TIME(PS) = 123.000 TEMP(K) = 300.30 PRESS = -1049.8
Etot = -125703.0048 EKtot = 33803.3672 EPtot = -159506.3720
BOND = 1448.9649 ANGLE = 3950.8597 DIHED = 5158.0961
1-4 NB = 1726.7273 1-4 EEL = 15373.6510 VDWAALS = 16707.7323
EELEC = -204276.0598 EHBOND = 0.0000 RESTRAINT = 403.6566
EAMBER (non-restraint) = -159910.0286
EKCMT = 14113.8723 VIRIAL = 32226.6550 VOLUME = 799126.4391
Density = 0.7008
------------------------------------------------------------------------------
NSTEP = 37000 TIME(PS) = 124.000 TEMP(K) = 304.47 PRESS = 314.5
Etot = -126184.9411 EKtot = 34272.7891 EPtot = -160457.7302
BOND = 1434.6468 ANGLE = 3826.5050 DIHED = 5184.7887
1-4 NB = 1739.9516 1-4 EEL = 15389.3755 VDWAALS = 18486.4826
EELEC = -206912.3229 EHBOND = 0.0000 RESTRAINT = 392.8426
EAMBER (non-restraint) = -160850.5728
EKCMT = 14332.8196 VIRIAL = 9048.6699 VOLUME = 778129.9594
Density = 0.7197
------------------------------------------------------------------------------
NSTEP = 37500 TIME(PS) = 125.000 TEMP(K) = 300.98 PRESS = -216.1
Etot = -126457.0485 EKtot = 33879.8984 EPtot = -160336.9469
BOND = 1358.3523 ANGLE = 3878.7601 DIHED = 5183.7233
1-4 NB = 1744.9758 1-4 EEL = 15465.6115 VDWAALS = 17785.6373
EELEC = -206139.0695 EHBOND = 0.0000 RESTRAINT = 385.0623
EAMBER (non-restraint) = -160722.0092
EKCMT = 14301.9620 VIRIAL = 17950.3419 VOLUME = 782049.5961
Density = 0.7161
------------------------------------------------------------------------------
NSTEP = 38000 TIME(PS) = 126.000 TEMP(K) = 299.44 PRESS = -426.8
Etot = -126042.5956 EKtot = 33707.4297 EPtot = -159750.0253
BOND = 1434.8283 ANGLE = 3959.1399 DIHED = 5173.4972
1-4 NB = 1739.7271 1-4 EEL = 15329.3741 VDWAALS = 17387.0387
EELEC = -205167.6853 EHBOND = 0.0000 RESTRAINT = 394.0547
EAMBER (non-restraint) = -160144.0800
EKCMT = 14169.9281 VIRIAL = 21460.5618 VOLUME = 791112.4567
Density = 0.7079
------------------------------------------------------------------------------
NSTEP = 38500 TIME(PS) = 127.000 TEMP(K) = 297.96 PRESS = -488.0
Etot = -125629.4667 EKtot = 33540.1797 EPtot = -159169.6464
BOND = 1413.7136 ANGLE = 3904.8103 DIHED = 5177.5188
1-4 NB = 1748.5374 1-4 EEL = 15362.2868 VDWAALS = 17054.4376
EELEC = -204221.2414 EHBOND = 0.0000 RESTRAINT = 390.2905
EAMBER (non-restraint) = -159559.9369
EKCMT = 14071.1743 VIRIAL = 22628.5604 VOLUME = 812187.3663
Density = 0.6895
------------------------------------------------------------------------------
NSTEP = 39000 TIME(PS) = 128.000 TEMP(K) = 304.56 PRESS = 421.2
Etot = -127373.9848 EKtot = 34282.6992 EPtot = -161656.6840
BOND = 1374.8226 ANGLE = 3841.2299 DIHED = 5156.5244
1-4 NB = 1760.6665 1-4 EEL = 15386.7048 VDWAALS = 19091.2751
EELEC = -208635.7656 EHBOND = 0.0000 RESTRAINT = 367.8584
EAMBER (non-restraint) = -162024.5425
EKCMT = 14314.4410 VIRIAL = 7359.3593 VOLUME = 764748.8086
Density = 0.7323
------------------------------------------------------------------------------
NSTEP = 39500 TIME(PS) = 129.000 TEMP(K) = 300.59 PRESS = -876.7
Etot = -125636.2626 EKtot = 33836.1562 EPtot = -159472.4189
BOND = 1438.7814 ANGLE = 3883.4356 DIHED = 5202.3013
1-4 NB = 1736.7518 1-4 EEL = 15379.3823 VDWAALS = 16459.8783
EELEC = -203952.9797 EHBOND = 0.0000 RESTRAINT = 380.0301
EAMBER (non-restraint) = -159852.4490
EKCMT = 14221.2657 VIRIAL = 29317.4239 VOLUME = 797533.3974
Density = 0.7022
------------------------------------------------------------------------------
NSTEP = 40000 TIME(PS) = 130.000 TEMP(K) = 297.91 PRESS = -1300.9
Etot = -125126.8702 EKtot = 33535.2266 EPtot = -158662.0967
BOND = 1486.7331 ANGLE = 3959.7633 DIHED = 5199.0093
1-4 NB = 1726.5881 1-4 EEL = 15343.9415 VDWAALS = 15672.3295
EELEC = -202429.5479 EHBOND = 0.0000 RESTRAINT = 379.0865
EAMBER (non-restraint) = -159041.1832
EKCMT = 13992.1560 VIRIAL = 36875.3774 VOLUME = 814718.0051
Density = 0.6873
------------------------------------------------------------------------------
NSTEP = 40500 TIME(PS) = 131.000 TEMP(K) = 299.83 PRESS = -492.6
Etot = -125617.5068 EKtot = 33751.1133 EPtot = -159368.6201
BOND = 1432.0297 ANGLE = 3929.3456 DIHED = 5158.4216
1-4 NB = 1753.7032 1-4 EEL = 15432.4749 VDWAALS = 17279.7938
EELEC = -204753.6273 EHBOND = 0.0000 RESTRAINT = 399.2385
EAMBER (non-restraint) = -159767.8586
EKCMT = 14156.3144 VIRIAL = 22743.2325 VOLUME = 807356.4484
Density = 0.6936
------------------------------------------------------------------------------
NSTEP = 41000 TIME(PS) = 132.000 TEMP(K) = 300.78 PRESS = 312.4
Etot = -126889.5059 EKtot = 33857.7344 EPtot = -160747.2403
BOND = 1445.3366 ANGLE = 3885.7654 DIHED = 5149.3077
1-4 NB = 1765.3105 1-4 EEL = 15394.6378 VDWAALS = 18533.5165
EELEC = -207298.7272 EHBOND = 0.0000 RESTRAINT = 377.6124
EAMBER (non-restraint) = -161124.8527
EKCMT = 14334.8470 VIRIAL = 9081.0350 VOLUME = 778837.5315
Density = 0.7190
------------------------------------------------------------------------------
NSTEP = 41500 TIME(PS) = 133.000 TEMP(K) = 298.86 PRESS = 73.1
Etot = -127553.1981 EKtot = 33641.5547 EPtot = -161194.7528
BOND = 1402.9932 ANGLE = 3928.6232 DIHED = 5141.3956
1-4 NB = 1753.5378 1-4 EEL = 15382.6944 VDWAALS = 18180.4297
EELEC = -207361.7086 EHBOND = 0.0000 RESTRAINT = 377.2819
EAMBER (non-restraint) = -161572.0347
EKCMT = 14209.4404 VIRIAL = 12994.9106 VOLUME = 769085.6819
Density = 0.7281
------------------------------------------------------------------------------
NSTEP = 42000 TIME(PS) = 134.000 TEMP(K) = 298.12 PRESS = -1442.9
Etot = -125169.1158 EKtot = 33558.3711 EPtot = -158727.4869
BOND = 1460.4774 ANGLE = 3970.1829 DIHED = 5182.1529
1-4 NB = 1709.2613 1-4 EEL = 15306.8025 VDWAALS = 15672.4011
EELEC = -202404.0608 EHBOND = 0.0000 RESTRAINT = 375.2958
EAMBER (non-restraint) = -159102.7828
EKCMT = 13995.8315 VIRIAL = 39455.2954 VOLUME = 817199.6776
Density = 0.6853
------------------------------------------------------------------------------
NSTEP = 42500 TIME(PS) = 135.000 TEMP(K) = 298.73 PRESS = -244.1
Etot = -125548.1998 EKtot = 33627.3086 EPtot = -159175.5084
BOND = 1481.6378 ANGLE = 3913.0285 DIHED = 5216.7334
1-4 NB = 1753.6340 1-4 EEL = 15320.3338 VDWAALS = 17745.5829
EELEC = -204983.5770 EHBOND = 0.0000 RESTRAINT = 377.1183
EAMBER (non-restraint) = -159552.6267
EKCMT = 13983.4152 VIRIAL = 18297.1201 VOLUME = 818538.1814
Density = 0.6841
------------------------------------------------------------------------------
NSTEP = 43000 TIME(PS) = 136.000 TEMP(K) = 301.63 PRESS = -1346.2
Etot = -123835.9065 EKtot = 33953.6445 EPtot = -157789.5510
BOND = 1408.2437 ANGLE = 3867.1576 DIHED = 5209.9208
1-4 NB = 1714.4263 1-4 EEL = 15356.8744 VDWAALS = 15693.1638
EELEC = -201419.6171 EHBOND = 0.0000 RESTRAINT = 380.2796
EAMBER (non-restraint) = -158169.8306
EKCMT = 14186.1280 VIRIAL = 38921.2412 VOLUME = 850985.9716
Density = 0.6581
------------------------------------------------------------------------------
NSTEP = 43500 TIME(PS) = 137.000 TEMP(K) = 301.83 PRESS = -36.7
Etot = -125280.9512 EKtot = 33975.4844 EPtot = -159256.4356
BOND = 1446.2780 ANGLE = 3927.6239 DIHED = 5180.2017
1-4 NB = 1738.5621 1-4 EEL = 15363.6784 VDWAALS = 17848.4640
EELEC = -205151.5894 EHBOND = 0.0000 RESTRAINT = 390.3458
EAMBER (non-restraint) = -159646.7814
EKCMT = 14187.4329 VIRIAL = 14837.3750 VOLUME = 821090.3869
Density = 0.6820
------------------------------------------------------------------------------
NSTEP = 44000 TIME(PS) = 138.000 TEMP(K) = 298.02 PRESS = -815.3
Etot = -125926.6459 EKtot = 33546.7188 EPtot = -159473.3646
BOND = 1416.7647 ANGLE = 3942.5280 DIHED = 5194.6389
1-4 NB = 1757.6668 1-4 EEL = 15398.3750 VDWAALS = 16735.5926
EELEC = -204300.9830 EHBOND = 0.0000 RESTRAINT = 382.0526
EAMBER (non-restraint) = -159855.4172
EKCMT = 14211.8630 VIRIAL = 28722.2276 VOLUME = 824317.6510
Density = 0.6793
------------------------------------------------------------------------------
NSTEP = 44500 TIME(PS) = 139.000 TEMP(K) = 299.75 PRESS = -805.0
Etot = -125976.6511 EKtot = 33741.6055 EPtot = -159718.2566
BOND = 1396.9775 ANGLE = 3918.0875 DIHED = 5167.3400
1-4 NB = 1736.4472 1-4 EEL = 15350.8788 VDWAALS = 16558.6071
EELEC = -204216.9711 EHBOND = 0.0000 RESTRAINT = 370.3765
EAMBER (non-restraint) = -160088.6331
EKCMT = 14215.7029 VIRIAL = 28499.7813 VOLUME = 821834.1239
Density = 0.6814
------------------------------------------------------------------------------
NSTEP = 45000 TIME(PS) = 140.000 TEMP(K) = 298.59 PRESS = -178.6
Etot = -126677.5817 EKtot = 33610.7188 EPtot = -160288.3005
BOND = 1417.6321 ANGLE = 3908.7286 DIHED = 5190.2135
1-4 NB = 1755.2018 1-4 EEL = 15332.4952 VDWAALS = 18188.1272
EELEC = -206458.3328 EHBOND = 0.0000 RESTRAINT = 377.6340
EAMBER (non-restraint) = -160665.9345
EKCMT = 14109.3083 VIRIAL = 17211.6368 VOLUME = 804661.1212
Density = 0.6959
------------------------------------------------------------------------------
NSTEP = 45500 TIME(PS) = 141.000 TEMP(K) = 302.35 PRESS = -131.6
Etot = -126739.3718 EKtot = 34034.3164 EPtot = -160773.6882
BOND = 1427.0706 ANGLE = 3896.8998 DIHED = 5159.2393
1-4 NB = 1772.5512 1-4 EEL = 15349.8826 VDWAALS = 17992.0813
EELEC = -206817.3383 EHBOND = 0.0000 RESTRAINT = 445.9254
EAMBER (non-restraint) = -161219.6136
EKCMT = 14135.7186 VIRIAL = 16386.2333 VOLUME = 792003.2144
Density = 0.7071
------------------------------------------------------------------------------
NSTEP = 46000 TIME(PS) = 142.000 TEMP(K) = 299.84 PRESS = -16.4
Etot = -127013.3391 EKtot = 33752.1133 EPtot = -160765.4524
BOND = 1380.7509 ANGLE = 3998.6773 DIHED = 5183.5379
1-4 NB = 1759.6545 1-4 EEL = 15448.0084 VDWAALS = 17787.6296
EELEC = -206704.7182 EHBOND = 0.0000 RESTRAINT = 381.0071
EAMBER (non-restraint) = -161146.4595
EKCMT = 14253.5333 VIRIAL = 14532.2763 VOLUME = 788850.7468
Density = 0.7099
------------------------------------------------------------------------------
NSTEP = 46500 TIME(PS) = 143.000 TEMP(K) = 300.44 PRESS = -185.1
Etot = -127054.9162 EKtot = 33819.4688 EPtot = -160874.3850
BOND = 1432.7972 ANGLE = 3907.9475 DIHED = 5204.3275
1-4 NB = 1754.9752 1-4 EEL = 15397.5635 VDWAALS = 17857.5711
EELEC = -206796.8724 EHBOND = 0.0000 RESTRAINT = 367.3055
EAMBER (non-restraint) = -161241.6905
EKCMT = 14214.5068 VIRIAL = 17383.4934 VOLUME = 792825.0361
Density = 0.7063
------------------------------------------------------------------------------
NSTEP = 47000 TIME(PS) = 144.000 TEMP(K) = 302.61 PRESS = 289.6
Etot = -127539.2941 EKtot = 34063.8984 EPtot = -161603.1926
BOND = 1448.1729 ANGLE = 3934.2919 DIHED = 5184.8693
1-4 NB = 1735.8216 1-4 EEL = 15276.0624 VDWAALS = 18865.1235
EELEC = -208459.4499 EHBOND = 0.0000 RESTRAINT = 411.9157
EAMBER (non-restraint) = -162015.1083
EKCMT = 14215.1647 VIRIAL = 9372.3107 VOLUME = 774505.8740
Density = 0.7230
------------------------------------------------------------------------------
NSTEP = 47500 TIME(PS) = 145.000 TEMP(K) = 301.03 PRESS = 175.6
Etot = -128009.9798 EKtot = 33885.8867 EPtot = -161895.8665
BOND = 1457.7877 ANGLE = 3954.0677 DIHED = 5198.9680
1-4 NB = 1771.0737 1-4 EEL = 15308.1679 VDWAALS = 18471.7165
EELEC = -208431.6023 EHBOND = 0.0000 RESTRAINT = 373.9543
EAMBER (non-restraint) = -162269.8208
EKCMT = 14160.9363 VIRIAL = 11254.9217 VOLUME = 766350.0095
Density = 0.7307
------------------------------------------------------------------------------
NSTEP = 48000 TIME(PS) = 146.000 TEMP(K) = 297.83 PRESS = -185.4
Etot = -127874.2493 EKtot = 33525.5430 EPtot = -161399.7923
BOND = 1487.1731 ANGLE = 3912.7221 DIHED = 5179.3427
1-4 NB = 1726.6096 1-4 EEL = 15388.0073 VDWAALS = 17602.3818
EELEC = -207112.9087 EHBOND = 0.0000 RESTRAINT = 416.8798
EAMBER (non-restraint) = -161816.6721
EKCMT = 14001.3880 VIRIAL = 17095.3893 VOLUME = 772966.5277
Density = 0.7245
------------------------------------------------------------------------------
NSTEP = 48500 TIME(PS) = 147.000 TEMP(K) = 297.28 PRESS = -301.0
Etot = -127536.8884 EKtot = 33464.0703 EPtot = -161000.9587
BOND = 1391.4847 ANGLE = 3936.9431 DIHED = 5168.9462
1-4 NB = 1736.8167 1-4 EEL = 15341.9962 VDWAALS = 17458.3076
EELEC = -206412.6793 EHBOND = 0.0000 RESTRAINT = 377.2261
EAMBER (non-restraint) = -161378.1848
EKCMT = 14027.9945 VIRIAL = 19099.8747 VOLUME = 780531.3651
Density = 0.7174
------------------------------------------------------------------------------
NSTEP = 49000 TIME(PS) = 148.000 TEMP(K) = 299.50 PRESS = -749.1
Etot = -126542.7982 EKtot = 33713.3594 EPtot = -160256.1576
BOND = 1408.0614 ANGLE = 3900.7847 DIHED = 5172.6615
1-4 NB = 1771.9235 1-4 EEL = 15444.2589 VDWAALS = 16724.8079
EELEC = -205057.9656 EHBOND = 0.0000 RESTRAINT = 379.3102
EAMBER (non-restraint) = -160635.4678
EKCMT = 14124.5781 VIRIAL = 26882.4520 VOLUME = 788777.5032
Density = 0.7099
------------------------------------------------------------------------------
NSTEP = 49500 TIME(PS) = 149.000 TEMP(K) = 300.51 PRESS = -26.1
Etot = -127217.7885 EKtot = 33827.7578 EPtot = -161045.5463
BOND = 1380.6175 ANGLE = 3928.1093 DIHED = 5192.1977
1-4 NB = 1782.7734 1-4 EEL = 15461.6599 VDWAALS = 18233.4072
EELEC = -207408.2215 EHBOND = 0.0000 RESTRAINT = 383.9102
EAMBER (non-restraint) = -161429.4565
EKCMT = 14220.6477 VIRIAL = 14659.8440 VOLUME = 778259.0719
Density = 0.7195
------------------------------------------------------------------------------
NSTEP = 50000 TIME(PS) = 150.000 TEMP(K) = 298.11 PRESS = -1269.2
Etot = -125831.7409 EKtot = 33557.0078 EPtot = -159388.7487
BOND = 1417.5739 ANGLE = 3860.9867 DIHED = 5169.5175
1-4 NB = 1751.7433 1-4 EEL = 15392.3484 VDWAALS = 16146.5947
EELEC = -203511.0972 EHBOND = 0.0000 RESTRAINT = 383.5840
EAMBER (non-restraint) = -159772.3327
EKCMT = 14058.8766 VIRIAL = 36298.6542 VOLUME = 811581.9996
Density = 0.6900
------------------------------------------------------------------------------
NSTEP = 50500 TIME(PS) = 151.000 TEMP(K) = 299.66 PRESS = -1002.0
Etot = -126062.2764 EKtot = 33731.7969 EPtot = -159794.0733
BOND = 1414.2830 ANGLE = 3957.2789 DIHED = 5204.1203
1-4 NB = 1755.1792 1-4 EEL = 15357.1867 VDWAALS = 16441.5026
EELEC = -204301.8808 EHBOND = 0.0000 RESTRAINT = 378.2569
EAMBER (non-restraint) = -160172.3302
EKCMT = 14060.3850 VIRIAL = 31612.5899 VOLUME = 811345.5287
Density = 0.6902
------------------------------------------------------------------------------
NSTEP = 51000 TIME(PS) = 152.000 TEMP(K) = 302.30 PRESS = -245.2
Etot = -126717.7517 EKtot = 34029.3242 EPtot = -160747.0759
BOND = 1399.9310 ANGLE = 3955.5885 DIHED = 5156.5251
1-4 NB = 1734.0524 1-4 EEL = 15374.4692 VDWAALS = 17826.1758
EELEC = -206587.6707 EHBOND = 0.0000 RESTRAINT = 393.8528
EAMBER (non-restraint) = -161140.9287
EKCMT = 14311.1397 VIRIAL = 18518.1627 VOLUME = 794633.9691
Density = 0.7047
------------------------------------------------------------------------------
NSTEP = 51500 TIME(PS) = 153.000 TEMP(K) = 299.80 PRESS = -479.4
Etot = -126682.7655 EKtot = 33747.6250 EPtot = -160430.3905
BOND = 1451.0689 ANGLE = 3919.6576 DIHED = 5161.3916
1-4 NB = 1736.8020 1-4 EEL = 15465.1809 VDWAALS = 17288.5396
EELEC = -205826.7279 EHBOND = 0.0000 RESTRAINT = 373.6969
EAMBER (non-restraint) = -160804.0874
EKCMT = 14196.3108 VIRIAL = 22497.9188 VOLUME = 801943.4553
Density = 0.6983
------------------------------------------------------------------------------
NSTEP = 52000 TIME(PS) = 154.000 TEMP(K) = 298.93 PRESS = -650.9
Etot = -126416.5040 EKtot = 33649.4766 EPtot = -160065.9806
BOND = 1412.6783 ANGLE = 3927.7090 DIHED = 5191.4813
1-4 NB = 1752.7775 1-4 EEL = 15433.5115 VDWAALS = 17134.6561
EELEC = -205305.5437 EHBOND = 0.0000 RESTRAINT = 386.7494
EAMBER (non-restraint) = -160452.7300
EKCMT = 14115.5503 VIRIAL = 25518.3644 VOLUME = 811406.1384
Density = 0.6901
------------------------------------------------------------------------------
NSTEP = 52500 TIME(PS) = 155.000 TEMP(K) = 301.55 PRESS = 446.7
Etot = -126652.0216 EKtot = 33944.5586 EPtot = -160596.5802
BOND = 1381.8809 ANGLE = 3941.9578 DIHED = 5145.5636
1-4 NB = 1778.2843 1-4 EEL = 15401.5256 VDWAALS = 18932.4241
EELEC = -207581.5996 EHBOND = 0.0000 RESTRAINT = 403.3831
EAMBER (non-restraint) = -160999.9633
EKCMT = 14376.4017 VIRIAL = 6661.7246 VOLUME = 799825.1811
Density = 0.7001
------------------------------------------------------------------------------
NSTEP = 53000 TIME(PS) = 156.000 TEMP(K) = 300.14 PRESS = -42.0
Etot = -127327.0846 EKtot = 33785.7578 EPtot = -161112.8424
BOND = 1483.1143 ANGLE = 3895.4871 DIHED = 5167.4780
1-4 NB = 1738.1640 1-4 EEL = 15304.7104 VDWAALS = 18267.2992
EELEC = -207366.7925 EHBOND = 0.0000 RESTRAINT = 397.6971
EAMBER (non-restraint) = -161510.5395
EKCMT = 14357.0996 VIRIAL = 15075.4994 VOLUME = 792933.1978
Density = 0.7062
------------------------------------------------------------------------------
NSTEP = 53500 TIME(PS) = 157.000 TEMP(K) = 301.45 PRESS = -241.7
Etot = -127280.2884 EKtot = 33933.0078 EPtot = -161213.2962
BOND = 1408.7075 ANGLE = 4005.4891 DIHED = 5148.0732
1-4 NB = 1768.9155 1-4 EEL = 15332.5622 VDWAALS = 17767.1640
EELEC = -207028.4310 EHBOND = 0.0000 RESTRAINT = 384.2233
EAMBER (non-restraint) = -161597.5195
EKCMT = 14286.4216 VIRIAL = 18371.7085 VOLUME = 782705.3906
Density = 0.7155
------------------------------------------------------------------------------
NSTEP = 54000 TIME(PS) = 158.000 TEMP(K) = 302.53 PRESS = -83.4
Etot = -127157.7572 EKtot = 34055.2227 EPtot = -161212.9798
BOND = 1403.9008 ANGLE = 3897.0030 DIHED = 5176.3057
1-4 NB = 1747.2919 1-4 EEL = 15436.3192 VDWAALS = 18148.3419
EELEC = -207418.9232 EHBOND = 0.0000 RESTRAINT = 396.7809
EAMBER (non-restraint) = -161609.7608
EKCMT = 14253.5499 VIRIAL = 15655.4787 VOLUME = 778909.2887
Density = 0.7189
------------------------------------------------------------------------------
NSTEP = 54500 TIME(PS) = 159.000 TEMP(K) = 302.63 PRESS = 554.4
Etot = -127567.6754 EKtot = 34066.2852 EPtot = -161633.9605
BOND = 1428.8878 ANGLE = 3843.9737 DIHED = 5164.4176
1-4 NB = 1750.9476 1-4 EEL = 15393.0083 VDWAALS = 18703.7130
EELEC = -208304.9910 EHBOND = 0.0000 RESTRAINT = 386.0825
EAMBER (non-restraint) = -162020.0430
EKCMT = 14274.4564 VIRIAL = 5103.9431 VOLUME = 766110.7758
Density = 0.7310
------------------------------------------------------------------------------
NSTEP = 55000 TIME(PS) = 160.000 TEMP(K) = 299.04 PRESS = -631.5
Etot = -126524.8340 EKtot = 33661.7070 EPtot = -160186.5411
BOND = 1427.6184 ANGLE = 4004.9973 DIHED = 5197.5307
1-4 NB = 1753.8268 1-4 EEL = 15385.6859 VDWAALS = 16971.3623
EELEC = -205345.2977 EHBOND = 0.0000 RESTRAINT = 417.7353
EAMBER (non-restraint) = -160604.2763
EKCMT = 14035.3599 VIRIAL = 24803.6703 VOLUME = 789804.4321
Density = 0.7090
------------------------------------------------------------------------------
NSTEP = 55500 TIME(PS) = 161.000 TEMP(K) = 299.75 PRESS = -271.4
Etot = -127201.2135 EKtot = 33741.9453 EPtot = -160943.1588
BOND = 1393.6987 ANGLE = 3898.6568 DIHED = 5131.1936
1-4 NB = 1729.0358 1-4 EEL = 15369.3334 VDWAALS = 17480.3790
EELEC = -206343.3878 EHBOND = 0.0000 RESTRAINT = 397.9317
EAMBER (non-restraint) = -161341.0905
EKCMT = 14103.8936 VIRIAL = 18673.7898 VOLUME = 779792.1746
Density = 0.7181
------------------------------------------------------------------------------
NSTEP = 56000 TIME(PS) = 162.000 TEMP(K) = 299.09 PRESS = -950.9
Etot = -126636.8476 EKtot = 33667.0469 EPtot = -160303.8945
BOND = 1422.3967 ANGLE = 3943.5769 DIHED = 5122.0755
1-4 NB = 1752.9637 1-4 EEL = 15377.0488 VDWAALS = 16540.4030
EELEC = -204848.9991 EHBOND = 0.0000 RESTRAINT = 386.6400
EAMBER (non-restraint) = -160690.5345
EKCMT = 14047.4736 VIRIAL = 30413.1068 VOLUME = 797118.6557
Density = 0.7025
------------------------------------------------------------------------------
NSTEP = 56500 TIME(PS) = 163.000 TEMP(K) = 301.34 PRESS = 503.0
Etot = -127543.8693 EKtot = 33920.4062 EPtot = -161464.2756
BOND = 1421.5336 ANGLE = 3930.3919 DIHED = 5191.4879
1-4 NB = 1756.4793 1-4 EEL = 15344.2900 VDWAALS = 18398.6049
EELEC = -207893.0059 EHBOND = 0.0000 RESTRAINT = 385.9426
EAMBER (non-restraint) = -161850.2182
EKCMT = 14215.1472 VIRIAL = 5902.3761 VOLUME = 765353.4129
Density = 0.7317
------------------------------------------------------------------------------
NSTEP = 57000 TIME(PS) = 164.000 TEMP(K) = 296.46 PRESS = -1221.5
Etot = -127260.3444 EKtot = 33371.6055 EPtot = -160631.9499
BOND = 1457.7502 ANGLE = 3946.5323 DIHED = 5169.9479
1-4 NB = 1752.5220 1-4 EEL = 15401.5984 VDWAALS = 15786.7081
EELEC = -204528.9525 EHBOND = 0.0000 RESTRAINT = 381.9437
EAMBER (non-restraint) = -161013.8937
EKCMT = 14020.0212 VIRIAL = 34658.7021 VOLUME = 782562.5361
Density = 0.7156
------------------------------------------------------------------------------
NSTEP = 57500 TIME(PS) = 165.000 TEMP(K) = 300.25 PRESS = -327.4
Etot = -126481.9812 EKtot = 33798.3125 EPtot = -160280.2937
BOND = 1386.7259 ANGLE = 3921.4579 DIHED = 5135.1399
1-4 NB = 1733.9142 1-4 EEL = 15365.0354 VDWAALS = 17455.7885
EELEC = -205677.7300 EHBOND = 0.0000 RESTRAINT = 399.3744
EAMBER (non-restraint) = -160679.6681
EKCMT = 14139.8301 VIRIAL = 19780.3614 VOLUME = 797972.6107
Density = 0.7018
------------------------------------------------------------------------------
NSTEP = 58000 TIME(PS) = 166.000 TEMP(K) = 298.34 PRESS = -1017.2
Etot = -126201.4210 EKtot = 33583.3984 EPtot = -159784.8194
BOND = 1422.1910 ANGLE = 3903.9084 DIHED = 5123.0520
1-4 NB = 1735.6577 1-4 EEL = 15309.7039 VDWAALS = 16521.6545
EELEC = -204191.8260 EHBOND = 0.0000 RESTRAINT = 390.8391
EAMBER (non-restraint) = -160175.6585
EKCMT = 14051.2849 VIRIAL = 31793.7266 VOLUME = 807842.7728
Density = 0.6932
------------------------------------------------------------------------------
NSTEP = 58500 TIME(PS) = 167.000 TEMP(K) = 301.64 PRESS = 494.2
Etot = -127953.3692 EKtot = 33954.4922 EPtot = -161907.8614
BOND = 1404.8822 ANGLE = 3851.0914 DIHED = 5195.3511
1-4 NB = 1778.7631 1-4 EEL = 15424.5574 VDWAALS = 19259.0138
EELEC = -209235.4685 EHBOND = 0.0000 RESTRAINT = 413.9481
EAMBER (non-restraint) = -162321.8095
EKCMT = 14407.4136 VIRIAL = 6268.3336 VOLUME = 762791.9198
Density = 0.7341
------------------------------------------------------------------------------
NSTEP = 59000 TIME(PS) = 168.000 TEMP(K) = 299.90 PRESS = -1270.0
Etot = -125285.8243 EKtot = 33758.1445 EPtot = -159043.9689
BOND = 1400.3424 ANGLE = 3880.3382 DIHED = 5162.0194
1-4 NB = 1724.2627 1-4 EEL = 15386.1500 VDWAALS = 15628.5223
EELEC = -202605.6014 EHBOND = 0.0000 RESTRAINT = 379.9976
EAMBER (non-restraint) = -159423.9665
EKCMT = 14254.8397 VIRIAL = 36566.7109 VOLUME = 813683.0479
Density = 0.6882
------------------------------------------------------------------------------
NSTEP = 59500 TIME(PS) = 169.000 TEMP(K) = 300.87 PRESS = -511.3
Etot = -126647.7042 EKtot = 33867.7109 EPtot = -160515.4151
BOND = 1436.8298 ANGLE = 3902.4777 DIHED = 5145.1868
1-4 NB = 1764.5026 1-4 EEL = 15365.2920 VDWAALS = 17280.9850
EELEC = -205784.5822 EHBOND = 0.0000 RESTRAINT = 373.8933
EAMBER (non-restraint) = -160889.3084
EKCMT = 14280.8038 VIRIAL = 23060.0324 VOLUME = 795187.7690
Density = 0.7042
------------------------------------------------------------------------------
NSTEP = 60000 TIME(PS) = 170.000 TEMP(K) = 299.30 PRESS = -312.4
Etot = -127332.7114 EKtot = 33690.8516 EPtot = -161023.5630
BOND = 1389.7675 ANGLE = 3902.1145 DIHED = 5165.0683
1-4 NB = 1751.7397 1-4 EEL = 15411.2725 VDWAALS = 17747.9033
EELEC = -206785.9232 EHBOND = 0.0000 RESTRAINT = 394.4943
EAMBER (non-restraint) = -161418.0573
EKCMT = 14066.0492 VIRIAL = 19378.6076 VOLUME = 787593.9098
Density = 0.7110
------------------------------------------------------------------------------
NSTEP = 60500 TIME(PS) = 171.000 TEMP(K) = 301.30 PRESS = -790.4
Etot = -126862.3619 EKtot = 33916.5625 EPtot = -160778.9244
BOND = 1432.1901 ANGLE = 3923.4760 DIHED = 5172.5714
1-4 NB = 1716.4790 1-4 EEL = 15365.1720 VDWAALS = 17113.8539
EELEC = -205893.1758 EHBOND = 0.0000 RESTRAINT = 390.5089
EAMBER (non-restraint) = -161169.4333
EKCMT = 14273.7640 VIRIAL = 27849.2279 VOLUME = 795466.9063
Density = 0.7040
------------------------------------------------------------------------------
NSTEP = 61000 TIME(PS) = 172.000 TEMP(K) = 298.92 PRESS = -273.1
Etot = -127026.7510 EKtot = 33648.7031 EPtot = -160675.4541
BOND = 1476.2464 ANGLE = 3903.0524 DIHED = 5188.3504
1-4 NB = 1747.9126 1-4 EEL = 15370.5390 VDWAALS = 17752.5951
EELEC = -206512.9579 EHBOND = 0.0000 RESTRAINT = 398.8080
EAMBER (non-restraint) = -161074.2621
EKCMT = 14241.4598 VIRIAL = 18903.6359 VOLUME = 790544.0801
Density = 0.7084
------------------------------------------------------------------------------
NSTEP = 61500 TIME(PS) = 173.000 TEMP(K) = 302.30 PRESS = 726.0
Etot = -128105.0076 EKtot = 34028.3242 EPtot = -162133.3318
BOND = 1434.8480 ANGLE = 3938.5726 DIHED = 5159.5435
1-4 NB = 1732.2584 1-4 EEL = 15378.4881 VDWAALS = 19461.9940
EELEC = -209618.5533 EHBOND = 0.0000 RESTRAINT = 379.5168
EAMBER (non-restraint) = -162512.8486
EKCMT = 14416.4101 VIRIAL = 2532.7060 VOLUME = 758121.0841
Density = 0.7387
------------------------------------------------------------------------------
NSTEP = 62000 TIME(PS) = 174.000 TEMP(K) = 298.21 PRESS = -1052.5
Etot = -127285.3959 EKtot = 33568.0742 EPtot = -160853.4701
BOND = 1463.7875 ANGLE = 3911.1254 DIHED = 5120.8511
1-4 NB = 1730.8713 1-4 EEL = 15373.8352 VDWAALS = 16373.1613
EELEC = -205212.0761 EHBOND = 0.0000 RESTRAINT = 384.9741
EAMBER (non-restraint) = -161238.4442
EKCMT = 14057.0317 VIRIAL = 31817.8708 VOLUME = 781593.5208
Density = 0.7165
------------------------------------------------------------------------------
NSTEP = 62500 TIME(PS) = 175.000 TEMP(K) = 299.43 PRESS = -175.0
Etot = -127881.3315 EKtot = 33706.2852 EPtot = -161587.6166
BOND = 1466.2697 ANGLE = 3931.4052 DIHED = 5172.0093
1-4 NB = 1722.8866 1-4 EEL = 15403.6748 VDWAALS = 17857.9305
EELEC = -207550.1288 EHBOND = 0.0000 RESTRAINT = 408.3361
EAMBER (non-restraint) = -161995.9528
EKCMT = 14135.6814 VIRIAL = 17016.1668 VOLUME = 762473.9139
Density = 0.7344
------------------------------------------------------------------------------
NSTEP = 63000 TIME(PS) = 176.000 TEMP(K) = 300.69 PRESS = -591.5
Etot = -126076.2931 EKtot = 33847.3789 EPtot = -159923.6720
BOND = 1430.4464 ANGLE = 3898.7048 DIHED = 5165.5929
1-4 NB = 1778.9794 1-4 EEL = 15382.8768 VDWAALS = 16990.3228
EELEC = -204952.5214 EHBOND = 0.0000 RESTRAINT = 381.9265
EAMBER (non-restraint) = -160305.5985
EKCMT = 14337.6677 VIRIAL = 24475.1082 VOLUME = 793796.1831
Density = 0.7055
------------------------------------------------------------------------------
NSTEP = 63500 TIME(PS) = 177.000 TEMP(K) = 300.22 PRESS = -335.8
Etot = -126816.6922 EKtot = 33794.9375 EPtot = -160611.6297
BOND = 1395.9706 ANGLE = 4038.7872 DIHED = 5171.5226
1-4 NB = 1732.2392 1-4 EEL = 15389.2199 VDWAALS = 17713.7625
EELEC = -206446.7671 EHBOND = 0.0000 RESTRAINT = 393.6354
EAMBER (non-restraint) = -161005.2651
EKCMT = 14144.6091 VIRIAL = 19844.7185 VOLUME = 786163.2052
Density = 0.7123
------------------------------------------------------------------------------
NSTEP = 64000 TIME(PS) = 178.000 TEMP(K) = 298.96 PRESS = -639.2
Etot = -126733.2730 EKtot = 33653.2148 EPtot = -160386.4879
BOND = 1432.6570 ANGLE = 3981.6365 DIHED = 5200.1817
1-4 NB = 1731.3122 1-4 EEL = 15419.3375 VDWAALS = 16902.3747
EELEC = -205444.3113 EHBOND = 0.0000 RESTRAINT = 390.3240
EAMBER (non-restraint) = -160776.8119
EKCMT = 14066.2535 VIRIAL = 24882.4789 VOLUME = 783689.2756
Density = 0.7146
------------------------------------------------------------------------------
NSTEP = 64500 TIME(PS) = 179.000 TEMP(K) = 303.84 PRESS = -468.8
Etot = -125763.9071 EKtot = 34202.0547 EPtot = -159965.9618
BOND = 1357.0563 ANGLE = 3978.9853 DIHED = 5126.7886
1-4 NB = 1737.5428 1-4 EEL = 15322.1652 VDWAALS = 17398.5945
EELEC = -205287.5931 EHBOND = 0.0000 RESTRAINT = 400.4986
EAMBER (non-restraint) = -160366.4604
EKCMT = 14386.9710 VIRIAL = 22499.0602 VOLUME = 801375.9408
Density = 0.6988
------------------------------------------------------------------------------
NSTEP = 65000 TIME(PS) = 180.000 TEMP(K) = 300.68 PRESS = -23.6
Etot = -126807.3995 EKtot = 33846.1602 EPtot = -160653.5597
BOND = 1425.2904 ANGLE = 3929.5676 DIHED = 5191.1344
1-4 NB = 1743.2595 1-4 EEL = 15411.0591 VDWAALS = 18033.2652
EELEC = -206744.0499 EHBOND = 0.0000 RESTRAINT = 356.9140
EAMBER (non-restraint) = -161010.4737
EKCMT = 14135.4242 VIRIAL = 14535.2291 VOLUME = 785090.6848
Density = 0.7133
------------------------------------------------------------------------------
NSTEP = 65500 TIME(PS) = 181.000 TEMP(K) = 302.18 PRESS = 104.0
Etot = -127474.6103 EKtot = 34015.7188 EPtot = -161490.3290
BOND = 1433.6689 ANGLE = 3930.7301 DIHED = 5163.7459
1-4 NB = 1756.1908 1-4 EEL = 15310.4012 VDWAALS = 18467.0127
EELEC = -207942.9516 EHBOND = 0.0000 RESTRAINT = 390.8730
EAMBER (non-restraint) = -161881.2020
EKCMT = 14377.9109 VIRIAL = 12660.0300 VOLUME = 764914.3085
Density = 0.7321
------------------------------------------------------------------------------
NSTEP = 66000 TIME(PS) = 182.000 TEMP(K) = 300.18 PRESS = -633.3
Etot = -126266.1060 EKtot = 33790.4102 EPtot = -160056.5161
BOND = 1429.1914 ANGLE = 4009.3644 DIHED = 5183.6566
1-4 NB = 1743.1417 1-4 EEL = 15421.0970 VDWAALS = 17068.9441
EELEC = -205308.9910 EHBOND = 0.0000 RESTRAINT = 397.0798
EAMBER (non-restraint) = -160453.5960
EKCMT = 14161.4942 VIRIAL = 24931.4663 VOLUME = 787677.9474
Density = 0.7109
------------------------------------------------------------------------------
NSTEP = 66500 TIME(PS) = 183.000 TEMP(K) = 299.52 PRESS = -260.1
Etot = -126748.5502 EKtot = 33715.5312 EPtot = -160464.0815
BOND = 1358.0886 ANGLE = 3873.3347 DIHED = 5195.1230
1-4 NB = 1755.8358 1-4 EEL = 15472.9609 VDWAALS = 17381.3799
EELEC = -205877.1049 EHBOND = 0.0000 RESTRAINT = 376.3006
EAMBER (non-restraint) = -160840.3820
EKCMT = 14038.2215 VIRIAL = 18456.5249 VOLUME = 786901.0077
Density = 0.7116
------------------------------------------------------------------------------
NSTEP = 67000 TIME(PS) = 184.000 TEMP(K) = 300.01 PRESS = -1026.9
Etot = -126229.9751 EKtot = 33771.2305 EPtot = -160001.2056
BOND = 1435.5885 ANGLE = 3899.6745 DIHED = 5169.4906
1-4 NB = 1739.0224 1-4 EEL = 15416.5388 VDWAALS = 16703.4372
EELEC = -204755.1602 EHBOND = 0.0000 RESTRAINT = 390.2026
EAMBER (non-restraint) = -160391.4082
EKCMT = 14084.5778 VIRIAL = 31895.5239 VOLUME = 803313.5901
Density = 0.6971
------------------------------------------------------------------------------
NSTEP = 67500 TIME(PS) = 185.000 TEMP(K) = 301.45 PRESS = -490.5
Etot = -127152.9577 EKtot = 33933.1602 EPtot = -161086.1178
BOND = 1389.9467 ANGLE = 4015.3383 DIHED = 5173.4214
1-4 NB = 1756.7703 1-4 EEL = 15350.5045 VDWAALS = 17592.3650
EELEC = -206761.7973 EHBOND = 0.0000 RESTRAINT = 397.3332
EAMBER (non-restraint) = -161483.4510
EKCMT = 14247.1479 VIRIAL = 22607.4342 VOLUME = 789413.0561
Density = 0.7094
------------------------------------------------------------------------------
NSTEP = 68000 TIME(PS) = 186.000 TEMP(K) = 297.97 PRESS = -81.2
Etot = -127640.3056 EKtot = 33540.8828 EPtot = -161181.1884
BOND = 1380.3925 ANGLE = 3932.0759 DIHED = 5183.6022
1-4 NB = 1726.7267 1-4 EEL = 15369.7075 VDWAALS = 17719.4166
EELEC = -206874.5209 EHBOND = 0.0000 RESTRAINT = 381.4112
EAMBER (non-restraint) = -161562.5996
EKCMT = 14031.3504 VIRIAL = 15390.9831 VOLUME = 775620.8690
Density = 0.7220
------------------------------------------------------------------------------
NSTEP = 68500 TIME(PS) = 187.000 TEMP(K) = 299.42 PRESS = -138.5
Etot = -127727.8119 EKtot = 33704.5469 EPtot = -161432.3588
BOND = 1401.2703 ANGLE = 3973.4622 DIHED = 5193.4102
1-4 NB = 1764.2086 1-4 EEL = 15362.3023 VDWAALS = 18044.1495
EELEC = -207558.1559 EHBOND = 0.0000 RESTRAINT = 386.9939
EAMBER (non-restraint) = -161819.3527
EKCMT = 14081.3174 VIRIAL = 16378.3551 VOLUME = 768022.8295
Density = 0.7291
------------------------------------------------------------------------------
NSTEP = 69000 TIME(PS) = 188.000 TEMP(K) = 305.20 PRESS = 598.2
Etot = -127241.6740 EKtot = 34355.4336 EPtot = -161597.1076
BOND = 1406.0992 ANGLE = 3930.3272 DIHED = 5192.2864
1-4 NB = 1758.1356 1-4 EEL = 15425.5034 VDWAALS = 19056.7121
EELEC = -208768.1005 EHBOND = 0.0000 RESTRAINT = 401.9290
EAMBER (non-restraint) = -161999.0366
EKCMT = 14438.1878 VIRIAL = 4643.4569 VOLUME = 758405.5582
Density = 0.7384
------------------------------------------------------------------------------
NSTEP = 69500 TIME(PS) = 189.000 TEMP(K) = 299.64 PRESS = -760.7
Etot = -126601.8048 EKtot = 33728.9570 EPtot = -160330.7618
BOND = 1390.2069 ANGLE = 3952.1556 DIHED = 5168.1510
1-4 NB = 1724.1017 1-4 EEL = 15346.3329 VDWAALS = 16405.5750
EELEC = -204700.9272 EHBOND = 0.0000 RESTRAINT = 383.6422
EAMBER (non-restraint) = -160714.4041
EKCMT = 14142.8563 VIRIAL = 26969.0498 VOLUME = 780901.4451
Density = 0.7171
------------------------------------------------------------------------------
NSTEP = 70000 TIME(PS) = 190.000 TEMP(K) = 298.54 PRESS = -295.5
Etot = -127413.2961 EKtot = 33605.8750 EPtot = -161019.1711
BOND = 1426.2789 ANGLE = 3902.2665 DIHED = 5162.7177
1-4 NB = 1741.5271 1-4 EEL = 15352.6488 VDWAALS = 17803.7545
EELEC = -206797.0065 EHBOND = 0.0000 RESTRAINT = 388.6419
EAMBER (non-restraint) = -161407.8130
EKCMT = 14113.9234 VIRIAL = 19077.3181 VOLUME = 777852.6835
Density = 0.7199
------------------------------------------------------------------------------
NSTEP = 70500 TIME(PS) = 191.000 TEMP(K) = 303.33 PRESS = -163.7
Etot = -126766.5749 EKtot = 34145.3203 EPtot = -160911.8952
BOND = 1386.8786 ANGLE = 3909.9557 DIHED = 5161.9626
1-4 NB = 1757.7988 1-4 EEL = 15402.6644 VDWAALS = 17781.7139
EELEC = -206708.2996 EHBOND = 0.0000 RESTRAINT = 395.4305
EAMBER (non-restraint) = -161307.3257
EKCMT = 14308.9077 VIRIAL = 17080.8089 VOLUME = 784156.6215
Density = 0.7141
------------------------------------------------------------------------------
NSTEP = 71000 TIME(PS) = 192.000 TEMP(K) = 299.11 PRESS = -84.2
Etot = -127376.5863 EKtot = 33669.5977 EPtot = -161046.1839
BOND = 1355.0988 ANGLE = 3904.0458 DIHED = 5127.1306
1-4 NB = 1793.4691 1-4 EEL = 15387.1657 VDWAALS = 17864.4573
EELEC = -206869.5145 EHBOND = 0.0000 RESTRAINT = 391.9632
EAMBER (non-restraint) = -161438.1471
EKCMT = 14146.3766 VIRIAL = 15553.7812 VOLUME = 773954.4945
Density = 0.7235
------------------------------------------------------------------------------
NSTEP = 71500 TIME(PS) = 193.000 TEMP(K) = 300.24 PRESS = -105.8
Etot = -127811.6606 EKtot = 33796.6367 EPtot = -161608.2973
BOND = 1416.1949 ANGLE = 3867.5751 DIHED = 5159.5546
1-4 NB = 1726.4168 1-4 EEL = 15394.2188 VDWAALS = 18264.3481
EELEC = -207831.0970 EHBOND = 0.0000 RESTRAINT = 394.4913
EAMBER (non-restraint) = -162002.7887
EKCMT = 14185.7716 VIRIAL = 15952.1945 VOLUME = 773399.6132
Density = 0.7241
------------------------------------------------------------------------------
NSTEP = 72000 TIME(PS) = 194.000 TEMP(K) = 298.44 PRESS = -304.1
Etot = -126944.5099 EKtot = 33594.6680 EPtot = -160539.1779
BOND = 1365.9810 ANGLE = 3918.7707 DIHED = 5198.0551
1-4 NB = 1726.9953 1-4 EEL = 15313.3387 VDWAALS = 17668.0797
EELEC = -206156.6348 EHBOND = 0.0000 RESTRAINT = 426.2366
EAMBER (non-restraint) = -160965.4144
EKCMT = 14243.9672 VIRIAL = 19415.7802 VOLUME = 787674.9114
Density = 0.7109
------------------------------------------------------------------------------
NSTEP = 72500 TIME(PS) = 195.000 TEMP(K) = 300.17 PRESS = 369.6
Etot = -127745.8887 EKtot = 33789.4219 EPtot = -161535.3105
BOND = 1380.7554 ANGLE = 3902.8816 DIHED = 5137.9621
1-4 NB = 1737.5785 1-4 EEL = 15423.7758 VDWAALS = 18793.5390
EELEC = -208306.4314 EHBOND = 0.0000 RESTRAINT = 394.6285
EAMBER (non-restraint) = -161929.9390
EKCMT = 14289.5322 VIRIAL = 8121.6807 VOLUME = 772848.4805
Density = 0.7246
------------------------------------------------------------------------------
NSTEP = 73000 TIME(PS) = 196.000 TEMP(K) = 297.77 PRESS = -562.0
Etot = -127264.8867 EKtot = 33519.3867 EPtot = -160784.2734
BOND = 1399.3487 ANGLE = 4008.3710 DIHED = 5175.4519
1-4 NB = 1774.2076 1-4 EEL = 15447.7538 VDWAALS = 17075.1690
EELEC = -206037.9358 EHBOND = 0.0000 RESTRAINT = 373.3604
EAMBER (non-restraint) = -161157.6338
EKCMT = 14082.7409 VIRIAL = 23398.4950 VOLUME = 767673.8271
Density = 0.7295
------------------------------------------------------------------------------
NSTEP = 73500 TIME(PS) = 197.000 TEMP(K) = 300.56 PRESS = -950.4
Etot = -126078.8152 EKtot = 33833.2188 EPtot = -159912.0340
BOND = 1439.8530 ANGLE = 3951.8525 DIHED = 5188.9877
1-4 NB = 1729.3014 1-4 EEL = 15396.0092 VDWAALS = 16363.2066
EELEC = -204373.6204 EHBOND = 0.0000 RESTRAINT = 392.3761
EAMBER (non-restraint) = -160304.4101
EKCMT = 14145.5583 VIRIAL = 30332.3472 VOLUME = 788836.4896
Density = 0.7099
------------------------------------------------------------------------------
NSTEP = 74000 TIME(PS) = 198.000 TEMP(K) = 298.79 PRESS = -751.3
Etot = -126594.6965 EKtot = 33633.4922 EPtot = -160228.1887
BOND = 1404.8946 ANGLE = 3919.0429 DIHED = 5184.2390
1-4 NB = 1768.9292 1-4 EEL = 15383.0924 VDWAALS = 16942.6093
EELEC = -205237.3608 EHBOND = 0.0000 RESTRAINT = 406.3647
EAMBER (non-restraint) = -160634.5534
EKCMT = 14115.8701 VIRIAL = 27029.9263 VOLUME = 796116.2925
Density = 0.7034
------------------------------------------------------------------------------
NSTEP = 74500 TIME(PS) = 199.000 TEMP(K) = 299.43 PRESS = -1495.4
Etot = -126365.3869 EKtot = 33706.2773 EPtot = -160071.6643
BOND = 1403.1102 ANGLE = 3925.9379 DIHED = 5169.3473
1-4 NB = 1751.0219 1-4 EEL = 15397.3561 VDWAALS = 15763.1956
EELEC = -203865.8883 EHBOND = 0.0000 RESTRAINT = 384.2550
EAMBER (non-restraint) = -160455.9192
EKCMT = 14112.5090 VIRIAL = 39772.2033 VOLUME = 794700.1029
Density = 0.7047
------------------------------------------------------------------------------
NSTEP = 75000 TIME(PS) = 200.000 TEMP(K) = 303.55 PRESS = 27.6
Etot = -126773.2092 EKtot = 34169.6289 EPtot = -160942.8381
BOND = 1496.7002 ANGLE = 3957.8216 DIHED = 5170.9311
1-4 NB = 1734.3598 1-4 EEL = 15408.9037 VDWAALS = 18644.1524
EELEC = -207763.9593 EHBOND = 0.0000 RESTRAINT = 408.2523
EAMBER (non-restraint) = -161351.0905
EKCMT = 14431.3807 VIRIAL = 13963.9015 VOLUME = 785338.2597
Density = 0.7131
------------------------------------------------------------------------------
NSTEP = 75500 TIME(PS) = 201.000 TEMP(K) = 299.02 PRESS = -1002.6
Etot = -125822.0722 EKtot = 33659.3750 EPtot = -159481.4472
BOND = 1437.5568 ANGLE = 3974.2125 DIHED = 5152.2439
1-4 NB = 1732.0788 1-4 EEL = 15336.7599 VDWAALS = 16361.6509
EELEC = -203858.9403 EHBOND = 0.0000 RESTRAINT = 382.9902
EAMBER (non-restraint) = -159864.4375
EKCMT = 14241.5515 VIRIAL = 31754.6202 VOLUME = 809052.7846
Density = 0.6922
------------------------------------------------------------------------------
NSTEP = 76000 TIME(PS) = 202.000 TEMP(K) = 303.15 PRESS = -225.3
Etot = -125704.5099 EKtot = 34124.9609 EPtot = -159829.4708
BOND = 1408.5031 ANGLE = 3923.9906 DIHED = 5203.3586
1-4 NB = 1759.1811 1-4 EEL = 15383.8433 VDWAALS = 17871.4093
EELEC = -205790.8568 EHBOND = 0.0000 RESTRAINT = 411.1000
EAMBER (non-restraint) = -160240.5708
EKCMT = 14342.2789 VIRIAL = 18222.7003 VOLUME = 797693.0848
Density = 0.7020
------------------------------------------------------------------------------
NSTEP = 76500 TIME(PS) = 203.000 TEMP(K) = 301.79 PRESS = 27.3
Etot = -127476.5991 EKtot = 33971.2383 EPtot = -161447.8374
BOND = 1418.8812 ANGLE = 3904.4946 DIHED = 5207.6210
1-4 NB = 1750.6499 1-4 EEL = 15378.5706 VDWAALS = 18306.6088
EELEC = -207813.1510 EHBOND = 0.0000 RESTRAINT = 398.4875
EAMBER (non-restraint) = -161846.3249
EKCMT = 14382.0443 VIRIAL = 13923.7419 VOLUME = 777462.8802
Density = 0.7203
------------------------------------------------------------------------------
NSTEP = 77000 TIME(PS) = 204.000 TEMP(K) = 301.77 PRESS = 614.7
Etot = -127671.3000 EKtot = 33969.6055 EPtot = -161640.9055
BOND = 1396.7750 ANGLE = 3887.4118 DIHED = 5163.1784
1-4 NB = 1770.1091 1-4 EEL = 15471.2399 VDWAALS = 18797.6919
EELEC = -208514.1141 EHBOND = 0.0000 RESTRAINT = 386.8025
EAMBER (non-restraint) = -162027.7080
EKCMT = 14192.7327 VIRIAL = 4089.6586 VOLUME = 761255.2539
Density = 0.7356
------------------------------------------------------------------------------
NSTEP = 77500 TIME(PS) = 205.000 TEMP(K) = 299.42 PRESS = -20.8
Etot = -127668.4591 EKtot = 33704.8633 EPtot = -161373.3224
BOND = 1429.9103 ANGLE = 3969.4997 DIHED = 5197.9153
1-4 NB = 1749.7297 1-4 EEL = 15380.0654 VDWAALS = 17442.6713
EELEC = -206941.6625 EHBOND = 0.0000 RESTRAINT = 398.5486
EAMBER (non-restraint) = -161771.8710
EKCMT = 14073.2333 VIRIAL = 14417.1065 VOLUME = 765232.9809
Density = 0.7318
------------------------------------------------------------------------------
NSTEP = 78000 TIME(PS) = 206.000 TEMP(K) = 300.89 PRESS = 754.7
Etot = -127775.4654 EKtot = 33870.3906 EPtot = -161645.8561
BOND = 1391.2147 ANGLE = 3915.8713 DIHED = 5163.8606
1-4 NB = 1781.1182 1-4 EEL = 15474.8110 VDWAALS = 19005.3866
EELEC = -208766.2014 EHBOND = 0.0000 RESTRAINT = 388.0830
EAMBER (non-restraint) = -162033.9391
EKCMT = 14171.1143 VIRIAL = 1850.7110 VOLUME = 756125.5856
Density = 0.7406
------------------------------------------------------------------------------
NSTEP = 78500 TIME(PS) = 207.000 TEMP(K) = 301.82 PRESS = 884.4
Etot = -128499.3884 EKtot = 33975.0625 EPtot = -162474.4509
BOND = 1424.7187 ANGLE = 3869.7815 DIHED = 5235.5233
1-4 NB = 1775.4502 1-4 EEL = 15411.0803 VDWAALS = 19471.4954
EELEC = -210052.7437 EHBOND = 0.0000 RESTRAINT = 390.2434
EAMBER (non-restraint) = -162864.6943
EKCMT = 14435.7385 VIRIAL = 407.4942 VOLUME = 734624.0225
Density = 0.7623
------------------------------------------------------------------------------
NSTEP = 79000 TIME(PS) = 208.000 TEMP(K) = 301.17 PRESS = -81.3
Etot = -128430.4487 EKtot = 33901.9375 EPtot = -162332.3862
BOND = 1399.3326 ANGLE = 3962.5467 DIHED = 5150.2890
1-4 NB = 1756.1625 1-4 EEL = 15447.6205 VDWAALS = 17965.2800
EELEC = -208408.1555 EHBOND = 0.0000 RESTRAINT = 394.5380
EAMBER (non-restraint) = -162726.9243
EKCMT = 14221.0212 VIRIAL = 15513.8287 VOLUME = 736040.2792
Density = 0.7608
------------------------------------------------------------------------------
NSTEP = 79500 TIME(PS) = 209.000 TEMP(K) = 302.67 PRESS = 142.3
Etot = -128260.0892 EKtot = 34070.6797 EPtot = -162330.7689
BOND = 1401.3043 ANGLE = 3913.9819 DIHED = 5176.2464
1-4 NB = 1781.2145 1-4 EEL = 15454.3102 VDWAALS = 18412.6803
EELEC = -208858.5602 EHBOND = 0.0000 RESTRAINT = 388.0537
EAMBER (non-restraint) = -162718.8226
EKCMT = 14313.9303 VIRIAL = 12062.9569 VOLUME = 732782.3594
Density = 0.7642
------------------------------------------------------------------------------
NSTEP = 80000 TIME(PS) = 210.000 TEMP(K) = 301.59 PRESS = 178.1
Etot = -128483.9030 EKtot = 33948.8438 EPtot = -162432.7467
BOND = 1468.9013 ANGLE = 3940.1931 DIHED = 5155.0911
1-4 NB = 1778.1779 1-4 EEL = 15399.2065 VDWAALS = 18155.4025
EELEC = -208710.3638 EHBOND = 0.0000 RESTRAINT = 380.6447
EAMBER (non-restraint) = -162813.3914
EKCMT = 14214.4444 VIRIAL = 11434.2606 VOLUME = 722792.8873
Density = 0.7748
------------------------------------------------------------------------------
NSTEP = 80500 TIME(PS) = 211.000 TEMP(K) = 302.97 PRESS = 782.7
Etot = -128577.5175 EKtot = 34104.7227 EPtot = -162682.2401
BOND = 1381.5897 ANGLE = 3933.4396 DIHED = 5186.7481
1-4 NB = 1767.3410 1-4 EEL = 15438.9302 VDWAALS = 19552.3619
EELEC = -210331.6724 EHBOND = 0.0000 RESTRAINT = 389.0218
EAMBER (non-restraint) = -163071.2619
EKCMT = 14325.6375 VIRIAL = 2171.2832 VOLUME = 719177.4108
Density = 0.7787
------------------------------------------------------------------------------
NSTEP = 81000 TIME(PS) = 212.000 TEMP(K) = 296.95 PRESS = -528.9
Etot = -128135.7087 EKtot = 33426.0508 EPtot = -161561.7594
BOND = 1455.9501 ANGLE = 3911.9098 DIHED = 5149.9912
1-4 NB = 1735.2435 1-4 EEL = 15430.4053 VDWAALS = 17420.7765
EELEC = -207054.0930 EHBOND = 0.0000 RESTRAINT = 388.0573
EAMBER (non-restraint) = -161949.8167
EKCMT = 13995.5385 VIRIAL = 22415.6298 VOLUME = 737381.5874
Density = 0.7594
------------------------------------------------------------------------------
NSTEP = 81500 TIME(PS) = 213.000 TEMP(K) = 300.92 PRESS = 1382.8
Etot = -129242.4993 EKtot = 33873.1172 EPtot = -163115.6165
BOND = 1401.4757 ANGLE = 3839.3939 DIHED = 5134.0766
1-4 NB = 1772.8745 1-4 EEL = 15426.7396 VDWAALS = 20250.5344
EELEC = -211332.6547 EHBOND = 0.0000 RESTRAINT = 391.9435
EAMBER (non-restraint) = -163507.5600
EKCMT = 14351.9726 VIRIAL = -6687.5107 VOLUME = 704664.5966
Density = 0.7947
------------------------------------------------------------------------------
NSTEP = 82000 TIME(PS) = 214.000 TEMP(K) = 297.10 PRESS = -960.2
Etot = -127491.0284 EKtot = 33443.3672 EPtot = -160934.3956
BOND = 1423.2356 ANGLE = 3915.1940 DIHED = 5153.2593
1-4 NB = 1733.0715 1-4 EEL = 15408.0774 VDWAALS = 16175.8689
EELEC = -205133.9729 EHBOND = 0.0000 RESTRAINT = 390.8704
EAMBER (non-restraint) = -161325.2660
EKCMT = 13900.5134 VIRIAL = 29119.6180 VOLUME = 734111.2530
Density = 0.7628
------------------------------------------------------------------------------
NSTEP = 82500 TIME(PS) = 215.000 TEMP(K) = 300.77 PRESS = 686.3
Etot = -128972.1534 EKtot = 33856.4688 EPtot = -162828.6221
BOND = 1398.8550 ANGLE = 3956.3338 DIHED = 5135.7501
1-4 NB = 1768.4460 1-4 EEL = 15379.9026 VDWAALS = 19393.1135
EELEC = -210245.2498 EHBOND = 0.0000 RESTRAINT = 384.2266
EAMBER (non-restraint) = -163212.8487
EKCMT = 14301.7552 VIRIAL = 3857.4573 VOLUME = 704806.8950
Density = 0.7945
------------------------------------------------------------------------------
NSTEP = 83000 TIME(PS) = 216.000 TEMP(K) = 297.10 PRESS = -1234.3
Etot = -127358.8647 EKtot = 33443.9688 EPtot = -160802.8334
BOND = 1388.9811 ANGLE = 3996.8526 DIHED = 5176.2884
1-4 NB = 1727.3007 1-4 EEL = 15386.4106 VDWAALS = 15792.1246
EELEC = -204650.3456 EHBOND = 0.0000 RESTRAINT = 379.5541
EAMBER (non-restraint) = -161182.3875
EKCMT = 14095.2201 VIRIAL = 33637.1669 VOLUME = 733308.5939
Density = 0.7637
------------------------------------------------------------------------------
NSTEP = 83500 TIME(PS) = 217.000 TEMP(K) = 301.97 PRESS = -56.7
Etot = -127311.8542 EKtot = 33991.3516 EPtot = -161303.2057
BOND = 1441.8093 ANGLE = 3953.7875 DIHED = 5217.7719
1-4 NB = 1719.3961 1-4 EEL = 15397.3632 VDWAALS = 18087.0160
EELEC = -207513.8533 EHBOND = 0.0000 RESTRAINT = 393.5035
EAMBER (non-restraint) = -161696.7093
EKCMT = 14326.9783 VIRIAL = 15224.7367 VOLUME = 733522.9311
Density = 0.7634
------------------------------------------------------------------------------
NSTEP = 84000 TIME(PS) = 218.000 TEMP(K) = 300.89 PRESS = -898.5
Etot = -126567.9835 EKtot = 33870.0820 EPtot = -160438.0655
BOND = 1453.2387 ANGLE = 3871.9385 DIHED = 5177.3338
1-4 NB = 1735.4672 1-4 EEL = 15387.3224 VDWAALS = 16800.5064
EELEC = -205245.4628 EHBOND = 0.0000 RESTRAINT = 381.5904
EAMBER (non-restraint) = -160819.6559
EKCMT = 14122.7421 VIRIAL = 28629.7399 VOLUME = 747791.1517
Density = 0.7489
------------------------------------------------------------------------------
NSTEP = 84500 TIME(PS) = 219.000 TEMP(K) = 299.10 PRESS = -533.4
Etot = -127186.1579 EKtot = 33669.0586 EPtot = -160855.2165
BOND = 1380.1409 ANGLE = 3905.1689 DIHED = 5112.9440
1-4 NB = 1767.9332 1-4 EEL = 15403.0167 VDWAALS = 17411.2464
EELEC = -206217.9979 EHBOND = 0.0000 RESTRAINT = 382.3311
EAMBER (non-restraint) = -161237.5476
EKCMT = 14090.0594 VIRIAL = 22632.2598 VOLUME = 741685.6690
Density = 0.7550
------------------------------------------------------------------------------
NSTEP = 85000 TIME(PS) = 220.000 TEMP(K) = 301.83 PRESS = -866.4
Etot = -125544.6687 EKtot = 33975.4648 EPtot = -159520.1335
BOND = 1422.0807 ANGLE = 3934.0226 DIHED = 5226.5427
1-4 NB = 1727.9003 1-4 EEL = 15347.9643 VDWAALS = 16532.3444
EELEC = -204107.9317 EHBOND = 0.0000 RESTRAINT = 396.9432
EAMBER (non-restraint) = -159917.0767
EKCMT = 14117.2174 VIRIAL = 28407.2764 VOLUME = 763864.8858
Density = 0.7331
------------------------------------------------------------------------------
NSTEP = 85500 TIME(PS) = 221.000 TEMP(K) = 299.30 PRESS = -300.6
Etot = -127079.1349 EKtot = 33690.9062 EPtot = -160770.0411
BOND = 1378.9092 ANGLE = 3931.7553 DIHED = 5191.6849
1-4 NB = 1740.2207 1-4 EEL = 15367.4735 VDWAALS = 17888.5628
EELEC = -206659.3249 EHBOND = 0.0000 RESTRAINT = 390.6774
EAMBER (non-restraint) = -161160.7185
EKCMT = 14187.6114 VIRIAL = 19050.1033 VOLUME = 749195.6613
Density = 0.7475
------------------------------------------------------------------------------
NSTEP = 86000 TIME(PS) = 222.000 TEMP(K) = 297.38 PRESS = -883.7
Etot = -126915.6083 EKtot = 33475.4727 EPtot = -160391.0810
BOND = 1423.6986 ANGLE = 3950.9631 DIHED = 5159.5278
1-4 NB = 1743.7854 1-4 EEL = 15367.0532 VDWAALS = 16726.8853
EELEC = -205147.6772 EHBOND = 0.0000 RESTRAINT = 384.6828
EAMBER (non-restraint) = -160775.7637
EKCMT = 14203.5919 VIRIAL = 28553.2765 VOLUME = 752038.9320
Density = 0.7446
------------------------------------------------------------------------------
NSTEP = 86500 TIME(PS) = 223.000 TEMP(K) = 299.76 PRESS = -512.3
Etot = -127361.7058 EKtot = 33743.4180 EPtot = -161105.1238
BOND = 1453.8202 ANGLE = 3857.6667 DIHED = 5137.3143
1-4 NB = 1750.4103 1-4 EEL = 15392.3595 VDWAALS = 17346.6585
EELEC = -206439.9101 EHBOND = 0.0000 RESTRAINT = 396.5569
EAMBER (non-restraint) = -161501.6807
EKCMT = 14102.5402 VIRIAL = 22297.8927 VOLUME = 740860.1416
Density = 0.7559
------------------------------------------------------------------------------
NSTEP = 87000 TIME(PS) = 224.000 TEMP(K) = 304.54 PRESS = -5.5
Etot = -126878.1374 EKtot = 34281.2734 EPtot = -161159.4108
BOND = 1422.9111 ANGLE = 3949.6346 DIHED = 5151.0618
1-4 NB = 1750.0260 1-4 EEL = 15436.2132 VDWAALS = 18182.3018
EELEC = -207445.5481 EHBOND = 0.0000 RESTRAINT = 393.9887
EAMBER (non-restraint) = -161553.3995
EKCMT = 14381.2639 VIRIAL = 14469.5943 VOLUME = 738933.6093
Density = 0.7578
------------------------------------------------------------------------------
NSTEP = 87500 TIME(PS) = 225.000 TEMP(K) = 300.68 PRESS = -255.6
Etot = -126542.7699 EKtot = 33845.9258 EPtot = -160388.6957
BOND = 1385.7498 ANGLE = 3919.8973 DIHED = 5160.4676
1-4 NB = 1764.4524 1-4 EEL = 15375.7263 VDWAALS = 17429.0571
EELEC = -205806.0258 EHBOND = 0.0000 RESTRAINT = 381.9795
EAMBER (non-restraint) = -160770.6752
EKCMT = 14391.7657 VIRIAL = 18594.1603 VOLUME = 761594.1521
Density = 0.7353
------------------------------------------------------------------------------
NSTEP = 88000 TIME(PS) = 226.000 TEMP(K) = 300.06 PRESS = -992.6
Etot = -126228.5463 EKtot = 33777.2344 EPtot = -160005.7807
BOND = 1332.7449 ANGLE = 3913.9093 DIHED = 5179.8688
1-4 NB = 1739.7740 1-4 EEL = 15362.8957 VDWAALS = 16435.7173
EELEC = -204372.7154 EHBOND = 0.0000 RESTRAINT = 402.0249
EAMBER (non-restraint) = -160407.8055
EKCMT = 14220.0069 VIRIAL = 30770.0060 VOLUME = 772261.2964
Density = 0.7251
------------------------------------------------------------------------------
NSTEP = 88500 TIME(PS) = 227.000 TEMP(K) = 300.41 PRESS = -566.8
Etot = -126121.3652 EKtot = 33816.0625 EPtot = -159937.4277
BOND = 1371.9190 ANGLE = 3891.9262 DIHED = 5137.3406
1-4 NB = 1759.1904 1-4 EEL = 15396.6905 VDWAALS = 17006.4993
EELEC = -204883.6653 EHBOND = 0.0000 RESTRAINT = 382.6716
EAMBER (non-restraint) = -160320.0993
EKCMT = 14024.2819 VIRIAL = 23503.6237 VOLUME = 774531.7524
Density = 0.7230
------------------------------------------------------------------------------
NSTEP = 89000 TIME(PS) = 228.000 TEMP(K) = 299.10 PRESS = -1375.8
Etot = -126416.3783 EKtot = 33668.8984 EPtot = -160085.2768
BOND = 1406.5656 ANGLE = 3971.9140 DIHED = 5175.8982
1-4 NB = 1730.1982 1-4 EEL = 15409.2165 VDWAALS = 16291.6278
EELEC = -204452.8170 EHBOND = 0.0000 RESTRAINT = 382.1200
EAMBER (non-restraint) = -160467.3968
EKCMT = 14082.8518 VIRIAL = 37160.6880 VOLUME = 776886.9908
Density = 0.7208
------------------------------------------------------------------------------
NSTEP = 89500 TIME(PS) = 229.000 TEMP(K) = 298.98 PRESS = -1541.8
Etot = -125348.4666 EKtot = 33655.6211 EPtot = -159004.0877
BOND = 1334.8159 ANGLE = 3874.7170 DIHED = 5136.8037
1-4 NB = 1739.5299 1-4 EEL = 15422.4149 VDWAALS = 15466.5210
EELEC = -202365.9981 EHBOND = 0.0000 RESTRAINT = 387.1081
EAMBER (non-restraint) = -159391.1958
EKCMT = 14063.1832 VIRIAL = 40789.7639 VOLUME = 802876.6893
Density = 0.6975
------------------------------------------------------------------------------
NSTEP = 90000 TIME(PS) = 230.000 TEMP(K) = 299.61 PRESS = -694.8
Etot = -124484.3038 EKtot = 33726.4531 EPtot = -158210.7569
BOND = 1427.6597 ANGLE = 3963.5750 DIHED = 5172.6240
1-4 NB = 1751.7377 1-4 EEL = 15330.2110 VDWAALS = 16819.6726
EELEC = -203063.5345 EHBOND = 0.0000 RESTRAINT = 387.2976
EAMBER (non-restraint) = -158598.0545
EKCMT = 14198.6073 VIRIAL = 26447.9110 VOLUME = 816505.8457
Density = 0.6858
------------------------------------------------------------------------------
NSTEP = 90500 TIME(PS) = 231.000 TEMP(K) = 301.54 PRESS = -826.0
Etot = -124743.6137 EKtot = 33942.8164 EPtot = -158686.4302
BOND = 1434.7728 ANGLE = 3902.0355 DIHED = 5131.2312
1-4 NB = 1729.7507 1-4 EEL = 15417.4848 VDWAALS = 16832.9655
EELEC = -203527.9853 EHBOND = 0.0000 RESTRAINT = 393.3147
EAMBER (non-restraint) = -159079.7449
EKCMT = 14226.2867 VIRIAL = 28856.5758 VOLUME = 820374.7574
Density = 0.6826
------------------------------------------------------------------------------
NSTEP = 91000 TIME(PS) = 232.000 TEMP(K) = 299.20 PRESS = -878.4
Etot = -124316.2195 EKtot = 33679.5312 EPtot = -157995.7508
BOND = 1424.7986 ANGLE = 3925.9030 DIHED = 5185.1724
1-4 NB = 1709.2809 1-4 EEL = 15419.7559 VDWAALS = 16485.2827
EELEC = -202557.6715 EHBOND = 0.0000 RESTRAINT = 411.7272
EAMBER (non-restraint) = -158407.4780
EKCMT = 13996.8903 VIRIAL = 29861.2589 VOLUME = 836483.8773
Density = 0.6695
------------------------------------------------------------------------------
NSTEP = 91500 TIME(PS) = 233.000 TEMP(K) = 300.30 PRESS = -759.2
Etot = -125149.6280 EKtot = 33803.8320 EPtot = -158953.4601
BOND = 1442.7610 ANGLE = 3859.4846 DIHED = 5178.4233
1-4 NB = 1762.2816 1-4 EEL = 15417.9914 VDWAALS = 16923.2688
EELEC = -203922.0150 EHBOND = 0.0000 RESTRAINT = 384.3443
EAMBER (non-restraint) = -159337.8044
EKCMT = 14146.7385 VIRIAL = 27564.2827 VOLUME = 818559.5698
Density = 0.6841
------------------------------------------------------------------------------
NSTEP = 92000 TIME(PS) = 234.000 TEMP(K) = 301.20 PRESS = -553.9
Etot = -125775.9200 EKtot = 33905.4062 EPtot = -159681.3262
BOND = 1395.9297 ANGLE = 3985.0301 DIHED = 5189.5401
1-4 NB = 1751.3007 1-4 EEL = 15388.3483 VDWAALS = 17533.0610
EELEC = -205303.5859 EHBOND = 0.0000 RESTRAINT = 379.0498
EAMBER (non-restraint) = -160060.3761
EKCMT = 14275.5624 VIRIAL = 23942.8277 VOLUME = 808390.6404
Density = 0.6927
------------------------------------------------------------------------------
NSTEP = 92500 TIME(PS) = 235.000 TEMP(K) = 299.74 PRESS = -632.5
Etot = -125407.7528 EKtot = 33740.9414 EPtot = -159148.6942
BOND = 1484.0532 ANGLE = 3876.2641 DIHED = 5156.9341
1-4 NB = 1719.5760 1-4 EEL = 15352.5692 VDWAALS = 16932.4192
EELEC = -204073.1117 EHBOND = 0.0000 RESTRAINT = 402.6017
EAMBER (non-restraint) = -159551.2959
EKCMT = 14086.7625 VIRIAL = 25355.0353 VOLUME = 825116.3262
Density = 0.6787
------------------------------------------------------------------------------
NSTEP = 93000 TIME(PS) = 236.000 TEMP(K) = 301.10 PRESS = -500.2
Etot = -125707.8488 EKtot = 33894.0859 EPtot = -159601.9347
BOND = 1415.6419 ANGLE = 3974.6583 DIHED = 5182.1698
1-4 NB = 1733.5006 1-4 EEL = 15390.4662 VDWAALS = 17209.5038
EELEC = -204892.8502 EHBOND = 0.0000 RESTRAINT = 384.9749
EAMBER (non-restraint) = -159986.9097
EKCMT = 14160.0041 VIRIAL = 22987.2445 VOLUME = 817312.7294
Density = 0.6852
------------------------------------------------------------------------------
NSTEP = 93500 TIME(PS) = 237.000 TEMP(K) = 298.13 PRESS = -1291.5
Etot = -124452.2195 EKtot = 33559.1758 EPtot = -158011.3952
BOND = 1432.0918 ANGLE = 3866.2183 DIHED = 5146.3126
1-4 NB = 1732.8609 1-4 EEL = 15402.4753 VDWAALS = 15647.5349
EELEC = -201626.3529 EHBOND = 0.0000 RESTRAINT = 387.4639
EAMBER (non-restraint) = -158398.8592
EKCMT = 13985.8489 VIRIAL = 37614.7757 VOLUME = 847340.0176
Density = 0.6609
------------------------------------------------------------------------------
NSTEP = 94000 TIME(PS) = 238.000 TEMP(K) = 299.97 PRESS = -680.3
Etot = -124745.1556 EKtot = 33766.6445 EPtot = -158511.8002
BOND = 1457.9911 ANGLE = 3967.1704 DIHED = 5162.7161
1-4 NB = 1745.1905 1-4 EEL = 15422.5408 VDWAALS = 16779.8319
EELEC = -203431.2688 EHBOND = 0.0000 RESTRAINT = 384.0278
EAMBER (non-restraint) = -158895.8280
EKCMT = 14183.4467 VIRIAL = 26636.9155 VOLUME = 847837.4999
Density = 0.6605
------------------------------------------------------------------------------
NSTEP = 94500 TIME(PS) = 239.000 TEMP(K) = 299.59 PRESS = -492.8
Etot = -125648.7082 EKtot = 33723.8164 EPtot = -159372.5246
BOND = 1407.2437 ANGLE = 3951.5605 DIHED = 5153.6935
1-4 NB = 1756.2332 1-4 EEL = 15395.0962 VDWAALS = 17101.1871
EELEC = -204518.3348 EHBOND = 0.0000 RESTRAINT = 380.7960
EAMBER (non-restraint) = -159753.3207
EKCMT = 14225.0208 VIRIAL = 23078.1311 VOLUME = 831965.6208
Density = 0.6731
------------------------------------------------------------------------------
NSTEP = 95000 TIME(PS) = 240.000 TEMP(K) = 301.34 PRESS = -920.2
Etot = -125166.0196 EKtot = 33920.3906 EPtot = -159086.4102
BOND = 1471.9605 ANGLE = 3866.9447 DIHED = 5181.6734
1-4 NB = 1723.0840 1-4 EEL = 15401.0603 VDWAALS = 16609.4157
EELEC = -203735.6485 EHBOND = 0.0000 RESTRAINT = 395.0997
EAMBER (non-restraint) = -159481.5099
EKCMT = 14180.8825 VIRIAL = 30915.6809 VOLUME = 842290.2194
Density = 0.6648
------------------------------------------------------------------------------
NSTEP = 95500 TIME(PS) = 241.000 TEMP(K) = 299.70 PRESS = -315.6
Etot = -126484.2135 EKtot = 33736.3398 EPtot = -160220.5533
BOND = 1374.0948 ANGLE = 3849.2458 DIHED = 5160.7078
1-4 NB = 1792.0619 1-4 EEL = 15456.9455 VDWAALS = 17789.4997
EELEC = -206021.5763 EHBOND = 0.0000 RESTRAINT = 378.4673
EAMBER (non-restraint) = -160599.0207
EKCMT = 14109.8584 VIRIAL = 19703.0119 VOLUME = 820802.7278
Density = 0.6822
------------------------------------------------------------------------------
NSTEP = 96000 TIME(PS) = 242.000 TEMP(K) = 300.31 PRESS = -708.5
Etot = -125910.0797 EKtot = 33805.0586 EPtot = -159715.1383
BOND = 1432.6498 ANGLE = 4017.6261 DIHED = 5165.9093
1-4 NB = 1729.2959 1-4 EEL = 15391.6566 VDWAALS = 17018.7750
EELEC = -204867.5167 EHBOND = 0.0000 RESTRAINT = 396.4658
EAMBER (non-restraint) = -160111.6041
EKCMT = 14255.2426 VIRIAL = 27031.6024 VOLUME = 835199.2668
Density = 0.6705
------------------------------------------------------------------------------
NSTEP = 96500 TIME(PS) = 243.000 TEMP(K) = 302.02 PRESS = -1102.6
Etot = -124856.3468 EKtot = 33997.6836 EPtot = -158854.0304
BOND = 1388.9449 ANGLE = 3971.4450 DIHED = 5146.2241
1-4 NB = 1754.2522 1-4 EEL = 15425.2368 VDWAALS = 16332.6335
EELEC = -203258.4369 EHBOND = 0.0000 RESTRAINT = 385.6698
EAMBER (non-restraint) = -159239.7003
EKCMT = 14370.3779 VIRIAL = 34822.5841 VOLUME = 859071.8038
Density = 0.6519
------------------------------------------------------------------------------
NSTEP = 97000 TIME(PS) = 244.000 TEMP(K) = 302.11 PRESS = -450.7
Etot = -125957.9167 EKtot = 34007.7617 EPtot = -159965.6784
BOND = 1404.9322 ANGLE = 3945.7587 DIHED = 5174.4097
1-4 NB = 1769.5130 1-4 EEL = 15407.8694 VDWAALS = 17453.0783
EELEC = -205502.7668 EHBOND = 0.0000 RESTRAINT = 381.5269
EAMBER (non-restraint) = -160347.2054
EKCMT = 14256.5730 VIRIAL = 22388.4240 VOLUME = 835632.4646
Density = 0.6701
------------------------------------------------------------------------------
NSTEP = 97500 TIME(PS) = 245.000 TEMP(K) = 300.09 PRESS = -782.7
Etot = -126040.1508 EKtot = 33779.6172 EPtot = -159819.7679
BOND = 1403.5178 ANGLE = 3926.0391 DIHED = 5136.8966
1-4 NB = 1732.6967 1-4 EEL = 15472.8510 VDWAALS = 16525.9340
EELEC = -204405.2209 EHBOND = 0.0000 RESTRAINT = 387.5177
EAMBER (non-restraint) = -160207.2857
EKCMT = 14106.5929 VIRIAL = 28425.8469 VOLUME = 847337.4096
Density = 0.6609
------------------------------------------------------------------------------
NSTEP = 98000 TIME(PS) = 246.000 TEMP(K) = 301.35 PRESS = -120.3
Etot = -125973.3788 EKtot = 33922.3672 EPtot = -159895.7460
BOND = 1407.7110 ANGLE = 3880.3923 DIHED = 5170.3299
1-4 NB = 1741.4940 1-4 EEL = 15442.3660 VDWAALS = 18000.7178
EELEC = -205919.7204 EHBOND = 0.0000 RESTRAINT = 380.9634
EAMBER (non-restraint) = -160276.7094
EKCMT = 14249.3248 VIRIAL = 16439.3539 VOLUME = 842872.2765
Density = 0.6644
------------------------------------------------------------------------------
NSTEP = 98500 TIME(PS) = 247.000 TEMP(K) = 299.21 PRESS = -582.1
Etot = -126652.9382 EKtot = 33681.0703 EPtot = -160334.0085
BOND = 1362.6773 ANGLE = 3981.0391 DIHED = 5151.1060
1-4 NB = 1732.7972 1-4 EEL = 15356.6827 VDWAALS = 17256.9361
EELEC = -205556.1924 EHBOND = 0.0000 RESTRAINT = 380.9456
EAMBER (non-restraint) = -160714.9541
EKCMT = 14137.3162 VIRIAL = 24654.9570 VOLUME = 836782.5018
Density = 0.6692
------------------------------------------------------------------------------
NSTEP = 99000 TIME(PS) = 248.000 TEMP(K) = 299.11 PRESS = -652.9
Etot = -126439.2316 EKtot = 33669.3789 EPtot = -160108.6106
BOND = 1423.1102 ANGLE = 3899.4111 DIHED = 5135.7727
1-4 NB = 1737.4106 1-4 EEL = 15369.7892 VDWAALS = 17428.8936
EELEC = -205504.8803 EHBOND = 0.0000 RESTRAINT = 401.8824
EAMBER (non-restraint) = -160510.4929
EKCMT = 14005.1992 VIRIAL = 25900.7820 VOLUME = 843856.6406
Density = 0.6636
------------------------------------------------------------------------------
NSTEP = 99500 TIME(PS) = 249.000 TEMP(K) = 302.41 PRESS = -440.2
Etot = -126549.2761 EKtot = 34041.1953 EPtot = -160590.4714
BOND = 1371.6172 ANGLE = 3869.3988 DIHED = 5163.3348
1-4 NB = 1740.1253 1-4 EEL = 15373.1094 VDWAALS = 17560.1572
EELEC = -206029.2914 EHBOND = 0.0000 RESTRAINT = 361.0773
EAMBER (non-restraint) = -160951.5487
EKCMT = 14246.3585 VIRIAL = 22231.3229 VOLUME = 840061.0216
Density = 0.6666
------------------------------------------------------------------------------
NSTEP = 100000 TIME(PS) = 250.000 TEMP(K) = 301.97 PRESS = 497.8
Etot = -127691.9507 EKtot = 33991.5312 EPtot = -161683.4820
BOND = 1406.1965 ANGLE = 3896.4547 DIHED = 5195.8057
1-4 NB = 1743.9718 1-4 EEL = 15394.9989 VDWAALS = 18756.4013
EELEC = -208451.9820 EHBOND = 0.0000 RESTRAINT = 374.6712
EAMBER (non-restraint) = -162058.1531
EKCMT = 14316.2339 VIRIAL = 5608.2747 VOLUME = 810252.4435
Density = 0.6911
------------------------------------------------------------------------------
A V E R A G E S O V E R 200 S T E P S
NSTEP = 100000 TIME(PS) = 250.000 TEMP(K) = 300.15 PRESS = -475.0
Etot = -126364.8559 EKtot = 33787.1911 EPtot = -160152.0471
BOND = 1418.3753 ANGLE = 3925.6149 DIHED = 5175.2661
1-4 NB = 1744.8142 1-4 EEL = 15374.2958 VDWAALS = 17366.5311
EELEC = -205546.4685 EHBOND = 0.0000 RESTRAINT = 389.5241
EAMBER (non-restraint) = -160541.5712
EKCMT = 14178.7528 VIRIAL = 22147.3807 VOLUME = 766884.6689
Density = 0.7326
------------------------------------------------------------------------------
R M S F L U C T U A T I O N S
NSTEP = 100000 TIME(PS) = 250.000 TEMP(K) = 1.69 PRESS = 580.8
Etot = 1069.2126 EKtot = 189.8511 EPtot = 1117.1171
BOND = 32.1586 ANGLE = 43.1182 DIHED = 26.9330
1-4 NB = 17.3262 1-4 EEL = 44.0599 VDWAALS = 950.1929
EELEC = 1940.0002 EHBOND = 0.0000 RESTRAINT = 12.4111
EAMBER (non-restraint) = 1104.7060
EKCMT = 113.3302 VIRIAL = 9532.4998 VOLUME = 43865.9424
Density = 0.0424
------------------------------------------------------------------------------
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| NonSetup CPU Time in Major Routines, Average for All Tasks:
|
| Routine Sec %
| ------------------------------
| DataDistrib 202.87 37.72
| Nonbond 230.14 42.79
| Bond 0.00 0.00
| Angle 0.00 0.00
| Dihedral 0.00 0.00
| Shake 1.54 0.29
| RunMD 103.19 19.19
| Other 0.09 0.02
| ------------------------------
| Total 537.83
| PME Nonbond Pairlist CPU Time, Average for All Tasks:
|
| Routine Sec %
| ---------------------------------
| Set Up Cit 0.00 0.00
| Build List 0.00 0.00
| ---------------------------------
| Total 0.00 0.00
| PME Direct Force CPU Time, Average for All Tasks:
|
| Routine Sec %
| ---------------------------------
| NonBonded Calc 0.00 0.00
| Exclude Masked 0.00 0.00
| Other 0.06 0.01
| ---------------------------------
| Total 0.06 0.01
| PME Reciprocal Force CPU Time, Average for All Tasks:
|
| Routine Sec %
| ---------------------------------
| 1D bspline 0.00 0.00
| Grid Charges 0.00 0.00
| Scalar Sum 0.00 0.00
| Gradient Sum 0.00 0.00
| FFT 0.00 0.00
| ---------------------------------
| Total 0.00 0.00
| PME Load Balancing CPU Time, Average for All Tasks:
|
| Routine Sec %
| ------------------------------------
| Atom Reassign 0.00 0.00
| Image Reassign 0.00 0.00
| FFT Reassign 0.00 0.00
| ------------------------------------
| Total 0.00 0.00
| Final Performance Info:
| -----------------------------------------------------
| Average timings for last 9500 steps:
| Elapsed(s) = 52.74 Per Step(ms) = 5.55
| ns/day = 31.13 seconds/ns = 2775.88
|
| Average timings for all steps:
| Elapsed(s) = 540.78 Per Step(ms) = 5.41
| ns/day = 31.95 seconds/ns = 2703.89
| -----------------------------------------------------
| Master Setup CPU time: 2.59 seconds
| Master NonSetup CPU time: 534.88 seconds
| Master Total CPU time: 537.47 seconds 0.15 hours
| Master Setup wall time: 3 seconds
| Master NonSetup wall time: 541 seconds
| Master Total wall time: 544 seconds 0.15 hours
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