Dear developers!
Finally I've installed NWChem 6.5 on my computer with oyur help. Thank you.
For details you can follow this link (if it is necessary):
http://nwchemgit.github.io/Special_AWCforum/st/id1688/Problems_with_NWChem_compila...
Now I'm trying to run some md tests but without any positive result.
I do following:
nwchem -np 4 benzene.nw
and get this 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 = Thu Sep 24 17:54:06 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 = 13107196 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428797 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
./benzene.db: Permission denied
hdbm_open: open of ./benzene.db failed 0
rtdb_seq_open: hdbm failed to open file ./benzene.db
------------------------------------------------------------------------
start: rtdb_open empty failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0: task md dynamics
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:start: rtdb_open empty failed:Received an Error in Communication
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
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.
Please, help.
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