Hi,
It's been a very annoying problem here. I'm using an old binary version of Nwchem-6.0.
But how can I run it in parallel ?
I have tried:
mpirun --map-by node -np 2 /home/user/nwchem-6.0-binary-redhat-5-5-gcc-4-1-2/bin/nwchem test_file.nw
But this gives a strange error. The job starts like:
$ mpirun --map-by node -np 2 /home/user/nwchem-6.0-binary-redhat-5-5-gcc-4-1-2/bin/nwchem new_file.nw
/home/user/nwchem-6.0-binary-redhat-5-5-gcc-4-1-2/bin/nwchem, len=60
new_file.nw, len=11
/home/user/nwchem-6.0-binary-redhat-5-5-gcc-4-1-2/bin/nwchem, len=60
new_file.nw, len=11
argument 1 = new_file.nw
argument 1 = new_file.nw
As it appears the same job is running twice not in parallel. After sometime it crashes.
Is it possible to run it in parallel ?
Can you please help me out here. I'm really stuck to make it working.
thank you
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