CFOUR in parallel

Lately I have managed to get CFOUR working in parallel with the following options for the configuration script:

FC=ifort CC=gcc MPIFC=mpif90 ./configure --with-blas=blashc \
--enable-mpi=openmpi --with-mpirun="mpirun -np \$CFOUR_NUM_CORES" \
--with-exenodes="mpirun -np \$CFOUR_NUM_CORES"

The only thing that remains to be done is add the $CFOUR/bin directory to your PATH:

export PATH=$PATH:$CFOUR/bin

and set the CFOUR_NUM_CORES environment variable:

export CFOUR_NUM_CORES=`cat $PBS_NODEFILE|wc -l`

And this works, especially for larger systems.

NB. In the output it should say:

PARALLEL RUN STARTED ON 8 NODES.

and

parallel ececution on node 0 of 8

On 1 node, you can see the scale-up:

1 cpu
@CHECKOUT-I, Total execution time : 920.9800 seconds.
2 cpus
@CHECKOUT-I, Total execution time : 465.4900 seconds.
4 cpus
@CHECKOUT-I, Total execution time : 241.4300 seconds.
8 cpus
@CHECKOUT-I, Total execution time : 138.0800 seconds.

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