Dear Edo,
Thanks for your immediate response. I recompiled the code with NWCHEM_TARGET=IBM64
(after performing make realclean) and it compiled without problems. Now there seems to be another
issue. I tried to run one of the examples shipped with NWChem, namely
$NWCHEM_TOP/examples/rimp2/hf-scf.nwc and I got the following output:
argument 1 = hf-scf.nwc
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
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 = wcu02
program = ../../bin/IBM64/nwchem
date = Tue Apr 17 06:19:13 2012
compiled = Tue_Apr_17_06:07:58_2012
source = /wcu/w01/Source/nwchem-6.0
nwchem branch = 6.0
input = hf-scf.nwc
prefix = hf.
data base = ./hf.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 23107201 doubles = 176.3 Mbytes
stack = 23107201 doubles = 176.3 Mbytes
global = 46214400 doubles = 352.6 Mbytes (distinct from heap & stack)
total = 92428802 doubles = 705.2 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
------------------------------------------------------------------------
util_set_rtdb_state: rtdb_put failed 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0: task scf
------------------------------------------------------------------------
------------------------------------------------------------------------
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:
rtdb_seq_put: put failed for "" in ./hf.db
Last System Error Message from Task 0:: A file or directory in the path name does not exist.
0:0: util_set_rtdb_state: rtdb_put failed:: 911
(rank:0 hostname:wcu02 pid:438646):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
ERROR: 0031-250 task 0: Terminated
I saw a post on this forum with a similar error but there was no solution given. Do you know
how this problem could be solved?
Thanks again for your time,
Cheers, Lukasz
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