Nwchem problems in Ubuntu 20.04 LTS when it runs in parallel.


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5:43:22 PM PDT - Wed, May 27th 2020
Problem solved
Hi

I have added at /home/manager/.profile the following three lines:

export OMP_NUM_THREADS=1
export OPENBLAS_NUM_THREADS=1
export GOTO_NUM_THREADS=1

And the problem gone.

This is the times for serial run:
Total times  cpu:      523.7s     wall:      148.2s

This is the times for parallel run with "mpirun -np 8"
Total times  cpu:       45.8s     wall:       49.1s
Best Regards...