Nwchem 6.1: Unable to open nwchem.nw --- appending .nw


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Forum Vet
9:17:59 AM PDT - Fri, Jun 22nd 2012
Two suggestions:

cd /pubdata/myliu/py-indole-blyp-d3-tzvpp

mpirun -np 8 /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem /pubdata/myliu/py-indole-blyp-d3-tzvpp
/py-tzvpp.nw >& py-tzvpp.nwo

Or

cd /pubdata/myliu/py-indole-blyp-d3-tzvpp

cp /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem /pubdata/myliu/py-indole-blyp-d3-tzvpp/nwchem

mpirun -np 8 nwchem py-tzvpp.nw >& py-tzvpp.nwo


Bert



Quote:Lmyiop Jun 19th 12:46 am
I did it as what you said, but it is still not work.

Our cluster is SGE grid system, the script is as follow

  1. !/bin/sh

  3. $ -S /bin/bash
  4. $ -cwd
  5. $ -q katyusha
  6. $ -pe katyusha 8
  7. $ -hard
  8. $ -l hostname=k129.hn.org
  9. $ -N pi-blyp-d3-tzvpp

source /etc/env/iccvars.sh
source /etc/env/ifortvars.sh
source /etc/env/openmpii.sh
export MPIRUN_PATH=/usr/local/openmpii/bin

cd /pubdata/myliu/py-indole-blyp-d3-tzvpp

mpirun -np 8 /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem py-tzvpp.nw >& py-tzvpp.nwo