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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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