how to run cp2k with popt(openmp) or psmp(mpi+openmp)?

Florian Schiffmann flosch... at gmail.com
Sat Apr 26 09:26:06 CEST 2014


For the serial case it is enough to set the environment variable 
OMP_NUM_THREADS locally before you run.
For mixed mode MPI/openmp  runs you will need to write a submission script 
which contains the OMP_NUM_THREADS and sets it on every host. If you run on 
a cluster it depends on the job submission system how the details have to 
look like.

FLo
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