Problem building NWChem version 6.5 on IB cluster with MKL & IntelMPI


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2:52:25 PM PDT - Thu, May 21st 2015
USE_OPENMP=no
Hello Edo,

To switch off openmp should I define the following environmental variable?

USE_OPENMP=no

Or would you suggest to leave openmp on?

Are we supposed to run nwchem doing openmp within a node and mpi across different nodes?

Or should I just define a OMP_NUM_THREADS=1 for parallel runs?

Thanks,

Raffaella.