NWchem with Gotoblas2 but poor performance


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11:04:43 AM PDT - Tue, Oct 8th 2013
Quote:Edoapra Oct 8th 4:48 pm
Have you set the env. variables

OMP_NUM_THREADS

and

GOTO_NUM_THREADS

to 1?
http://www.tacc.utexas.edu/tacc-projects/gotoblas2/faq



Edo, I didn't do anything about this 2 env variables. Do they need to be set in the submit script, in compiling step, or in .bash_profile? Also, the no. of thread to be set needs to be the same as the no. of cores used to run a job, right?

Thank you,
Tee