Theta-ALCF (XC40)¶

Theta is a Cray XC40 located at Argonne National Laboratory, maintained by ALCF.

$ ssh <username>@theta.alcf.anl.gov

Building WEST¶

WEST executables can be compiled using the following script (tested on May 6, 2022):

$ cat build_west.sh
#!/bin/bash

module unload cray-libsci
module load cray-python/3.8.2.1

export CRAYPE_LINK_TYPE=dynamic
export LD_LIBRARY_PATH=$MKLROOT/lib/intel64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2020.0.166/linux/compiler/lib/intel64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/opt/python/3.8.2.1/lib:$LD_LIBRARY_PATH
export MPIF90=ftn
export F90=ftn
export CC=cc
export SCALAPACK_LIBS="$MKLROOT/lib/intel64/libmkl_scalapack_lp64.so -Wl,--start-group $MKLROOT/lib/intel64/libmkl_intel_lp64.so $MKLROOT/lib/intel64/libmkl_intel_thread.so $MKLROOT/lib/intel64/libmkl_core.so $MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.so -Wl,--end-group"

./configure --enable-openmp --with-scalapack=intel

make -j 8 pw

cd West

make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
make -j 8 all

To use the script do:

$ bash build_west.sh

Running WEST Jobs¶

The following is an example executable script run_west.sh to run the wstat.x WEST executable on two nodes of Theta with 64 MPI ranks per node. The <project_name> must be replaced with an active project allocation.

$ cat run_west.sh
#!/bin/bash
#COBALT -n 2
#COBALT -t 00:20:00
#COBALT -q debug-cache-quad
#COBALT -A <project_name>
#COBALT -O WEST

MPIRANKS_PERNODE=64
MPIRANKS=$((COBALT_PARTSIZE * MPIRANKS_PERNODE))
NTHREADS=1
HT=1

module unload cray-libsci
module load cray-python/3.8.2.1

export LD_LIBRARY_PATH=$MKLROOT/lib/intel64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2020.0.166/linux/compiler/lib/intel64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/opt/python/3.8.2.1/lib:$LD_LIBRARY_PATH

echo "Running Cobalt Job $COBALT_JOBID."

export OMP_NUM_THREADS=$NTHREADS
aprun -n $MPIRANKS -N $MPIRANKS_PERNODE -cc depth -d $NTHREADS -j $HT ./wstat.x -i wstat.in &> wstat.out

Make the script executable:

$ chmod 755 run_west.sh

Job submission is done with the following:

$ qsub run_west.sh