UChicago-Midway3

Midway3 is the HPC cluster of the University of Chicago, maintained by UChicago’s RCC.

$ ssh <username>@midway3.rcc.uchicago.edu

Building WEST

WEST executables can be compiled using the following script (tested on November 26, 2024):

$ cat build_west.sh
#!/bin/bash

module load intel/19.1.1
module load intelmpi/2019.up7+intel-19.1.1
module load mkl/2020.up1
module load python/anaconda-2020.11

export MPIF90=mpiifort
export F90=ifort
export CC=icc
export SCALAPACK_LIBS="-lmkl_scalapack_lp64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group"

./configure --with-scalapack=intel
make -j 8 pw

cd West

make conf PYT=python3 PYT_LDFLAGS="$PYTHON_DIR/lib/libpython3.8.so"
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 Midway3 with 48 MPI ranks per node. The <project_name> and <account_name> must be replaced with an active project allocation.

$ cat run_west.sh
#!/bin/bash
#SBATCH --time=00:20:00
#SBATCH --partition=<partition_name>
#SBATCH --account=<account_name>
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=48
#SBATCH --cpus-per-task=1

module load intel/19.1.1
module load intelmpi/2019.up7+intel-19.1.1
module load mkl/2020.up1
module load python/anaconda-2020.11

export LD_LIBRARY_PATH=$PYTHON_DIR/lib:$LD_LIBRARY_PATH
export OMP_NUM_THREADS=1

mpirun -np 96 ./wstat.x -i wstat.in > wstat.out

Job submission is done with the following:

$ sbatch run_west.sh