Thank you for your remark. It helped me a bit. Now I have the following output:
argument 1 = benzene.nw
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2014
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 = localhost.localdomain
program = nwchem
date = Wed Oct 21 12:43:23 2015
compiled = ????_???°??_27_16:57:07_2015
source = /usr/local/Nwchem-6.5
nwchem branch = 6.5
nwchem revision = 26243
ga revision = 10506
input = benzene.nw
prefix = benzene.
data base = ./benzene.db
status = startup
nproc = 1
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 = .
0::Received an Error in Communication
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 9999.
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.
NWChem Input Module
-------------------
Prepare Module
--------------
Force field
Directories used for fragment and segment files
Parameter files used to resolve force field parameters
PDB geometry benzene.pdb
Creating fragment for residue bnz
Fragment bnz
num name type link cntr grp pgrp charge polarizab
1 C1 0 6 0 1 1 0.000000 0.000000
2 H1 0 0 0 1 1 0.000000 0.000000
3 C2 0 6 0 1 1 0.000000 0.000000
4 H2 0 0 0 1 1 0.000000 0.000000
5 C3 0 6 0 1 1 0.000000 0.000000
6 H3 0 0 0 1 1 0.000000 0.000000
7 C4 0 6 0 1 1 0.000000 0.000000
8 H4 0 0 0 1 1 0.000000 0.000000
9 C5 0 6 0 1 1 0.000000 0.000000
10 H5 0 0 0 1 1 0.000000 0.000000
11 C6 0 6 0 1 1 0.000000 0.000000
12 H6 0 0 0 1 1 0.000000 0.000000
------------
total charge 0.000000
Connectivity
1- 2
1- 3
1- 11
3- 4
3- 5
5- 6
5- 7
7- 8
7- 9
9- 10
9- 11
11- 12
Created fragment bnz.frg_TMP
Unresolved atom types in fragment bnz
**********
* 0: pre_mkfrg failed 9999
**********
If it is possible, could you explain the problem.
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