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Created July 13, 2020 00:11
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h3_nwchem.log
argument 1 = h3tr1.nw
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2019
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = gellmann.scs.illinois.edu
program = nwchem
date = Thu Apr 16 20:25:15 2020
compiled = Thu_Apr_16_19:20:30_2020
source = /home/davidlq2/Repositories/nwchem-7.0.0
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1431-g41063c3
ga revision = v5.7.1
use scalapack = F
input = h3tr1.nw
prefix = h3.
data base = ./h3.db
status = startup
nproc = 3
time left = -1s
Memory information
------------------
heap = 13107198 doubles = 100.0 Mbytes
stack = 13107195 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428793 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Basis "ao basis" -> "" (cartesian)
-----
h (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.44717800E+00 0.156285
1 S 8.24547000E-01 0.904691
2 S 1.83192000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
h 3-21G 2 2 2s
DIRDYVTST - DiRect DYnamics for Variational Transition State Theory with the NWChem electronic structure code
This code prepares the file30 input for POLYRATE from electronic structure calculations of gradients
hessians at the reactant, product, and saddle point geometries, and along the minimum energy path.
Cartesian geometries for the reactants, products, and saddle points need to be input to this code;
optimization for these geometries is not performed in the code. Points along the minimum energy path
are calculated here.
Options, lgs=
1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
Note that only lgs 1,2,6,8,27,31,38,39 are used.
lgs( 1)= 1, saddle point; MEP started along unbound eigenvector
lgs( 2)= 1, print frequencies and eigenvectors at save points along MEP
lgs( 6)= 1, 2, reactants, 2, products
lgs( 8)= 0, no restart
lgs(27)= 0, use original direction of unbound eigenvector at saddle point
lgs(31)= 1, MEP calculation uses euler integrator
lgs(38)= 0, No electronic structure files saved
lgs(39)= 0, No single point calculation performed
Title:
Test run: H+H2 reaction, Euler integration, no restart
Number of atoms = 3
Masses
amu a.u. kg
Mass of atom 1 1.007825 1837.108749 1.673231E-27
Mass of atom 2 1.007825 1837.108749 1.673231E-27
Mass of atom 3 1.007825 1837.108749 1.673231E-27
Forward reduced mass 0.671899 1224.768271 1.115514E-27
Reactants
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.00000 0.00000
2 0.00000 0.00000 1.38861
3 0.00000 0.00000 190.36121
Species 1 consists of atom(s): 1 2
icode= 3
Species 2 consists of atom(s): 3
icode= 1
Products
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.00000 190.36121
2 0.00000 0.00000 1.38861
3 0.00000 0.00000 0.00000
Species 3 consists of atom(s): 2 3
icode= 3
Species 4 consists of atom(s): 1
icode= 1
Saddle point or starting geometry on MEP
Input geometry (cartesian coordinates in au)
atom x y z
1 0.00000 0.00000 -1.76532
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 1.76532
icode= 3
Mass scaled coordinates, rotated so principle axes are aligned
Reactants
atom x y z
1 0.00000 0.00000 -78.28061
2 0.00000 0.00000 -76.57993
3 0.00000 0.00000 154.86054
Products
atom x y z
1 0.00000 0.00000 -154.86054
2 0.00000 0.00000 76.57993
3 0.00000 0.00000 78.28061
Saddle point or starting geometry on MEP
atom x y z
1 0.00000 0.00000 -2.16204
2 0.00000 0.00000 0.00000
3 0.00000 0.00000 2.16204
Parameters for MEP calculation
Step size, dels= 0.010000
Interval for saving Hessian data, delsv = 0.050000
Interval for computing Hessian data, delhss = 0.050000
Path also stopped if s .gt. 0.500000 or s .lt. -0.500000
********** Reactants
Geometry in mass-scaled cartesians (bohrs):
x y z
1 0.000000E+00 0.000000E+00 -7.828061E+01
2 0.000000E+00 0.000000E+00 -7.657993E+01
3 0.000000E+00 0.000000E+00 1.548605E+02
Symmetry group is C4V
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 22, address 0xfc6b410:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 22, address 0xfc6b410:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 22, address 0xfc6b410:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 22, address 0xfc6b410:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
texas_init: alloc for texas mapping1 failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
[1] Received an Error in Communication: (911) 1:texas_init: alloc for texas mapping1 failed:
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 911.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
[gellmann.scs.illinois.edu:09474] PMIX ERROR: UNREACHABLE in file server/pmix_server.c at line 2193
[gellmann.scs.illinois.edu:09474] PMIX ERROR: UNREACHABLE in file server/pmix_server.c at line 2193
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
[0] Received an Error in Communication: (911) 0:texas_init: alloc for texas mapping1 failed:
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
MA error: MA_verify_allocator_stuff:
heap stack
---- -----
checksum errors 0 0
left signature errors 0 0
right signature errors 1 0
total bad blocks 1 0
total blocks 13 4
[2] Received an Error in Communication: (911) 2:texas_init: alloc for texas mapping1 failed:
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 0, address 0xf9e6f50:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 0, address 0xf9e6f50:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
------------------------------------------------------------------------
texas_init: alloc for texas mapping1 failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
78: task dirdyvtst
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 22, address 0x10f4b450:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 22, address 0x10f4b450:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 22, address 0x10f4b450:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
MA_verify_allocator_stuff: starting scan ...
heap block 'texas basis/nuc', handle 22, address 0x10f4b450:
current right signature 0 != proper right signature 1431655765
MA_verify_allocator_stuff: scan completed
texas_init: alloc for texas mapping1 failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
[gellmann.scs.illinois.edu:09474] 2 more processes have sent help message help-mpi-api.txt / mpi-abort
[gellmann.scs.illinois.edu:09474] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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