Strange. You may want to try two things in your jobscript:
1. Explicitly do a "cd" to your working directory just before the mpirun command (making sure you are in the directory you should be)
2. Slight change in the mpirun command: mpirun -np 8 /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem py-tzvpp.nw >& py-tzvpp.nwo
Bert
Quote:Lmyiop Jun 16th 1:58 amMy input file name is "py-tzvpp.nw" and command to run Nwchem 6.1 is as follow:
mpirun -np 8 /nibs/myliu/nwchem-6.1/bin/LINUX64/nwchem py-tzvpp.nw &> py-tzvpp.nwo |