NWChem 6.8.1 with MPI support on Ubuntu 18.04. Help?


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This behavior might be due to the threaded BLAS/LAPACK that are spawning multiple threads to maximize CPU usage.
To prevent this, please add the following env. variables settings to your environment

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