| 12:27:56 AM PDT - Mon, Jun 13th 2011 |
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Hi, we have been having problems building and running NWChem with the Intel compilers (version 6.0, as well as 5.1.1 and 5.1). There is usually no problem compiling NWChem, and we can usually run a small calculation such as the one below:
echo
start h2o
title "H2O"
charge 0
geometry
O 0.000000 0.000000 0.116577
H 0.000000 0.769424 -0.466309
H 0.000000 -0.769424 -0.466309
end
basis spherical
H library aug-cc-pVDZ
O library aug-cc-pVDZ
end
dft
xc becke88 perdew86
mult 1
end
task dft
However, as soon as we try to run a larger calculation, the job will fail. There isn't much information to see what's going on, but the error message can be:
mpiexec: Warning: task 0 died with signal 11 (Segmentation fault).
or
rank 0 in job 5 computea-01_34827 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
One is with MPICH and the other with Intel MPI. We used Intel compilers version 11.1 on RHEL/CentOS 5.4 or 5.5.
If more information is needed to find out what's going, I will be glad to provide them.
Thank you very much!
Shenggang.
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