Installation on Snellius (snellius.surf.nl) Supercomputer
Here are a couple of recipes for commonly used computing facilities, which can be easily adapted.
To compile the code, first load the required modules:
module purge
module load 2022
module load intel/2022a
module load CMake/3.23.1-GCCcore-11.3.0
module load HDF5/1.12.2-iimpi-2022a
then set-up the build:
cmake -H. -Bbuild -DCMAKE_Fortran_COMPILER=mpiifort
and finally build:
cmake --build build -j8 --clean-first
To run the code, you need to submit a job to the queue system:
sbatch job.sh
where job.sh is a SLURM job script. Here are some sample scripts:
Sample VMC job script
#!/bin/bash
#SBATCH -t 0-12:00:00 # time in (day-hours:min:sec)
#SBATCH -N 1 # number of nodes
#SBATCH -n 128 # number of cores
#SBATCH --ntasks-per-node 128 # tasks per node
#SBATCH -J vmc-128-water # name of the job
#SBATCH -o vmc.%j.out # std output file name for slurm
#SBATCH -e vmc.%j.err # std error file name for slurm
#SBATCH --exclusive # specific requirements about node
#SBATCH --partition thin # partition (queue)
#
module purge
module load 2022
module load intel/2022a
module load HDF5/1.12.2-iimpi-2022a
#
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi2.so
cd $PWD
srun champ/bin/vmc.mov1 -i vmc.inp -o vmc.out -e error
Sample DMC job script
#!/bin/bash
#SBATCH -t 5-00:00:00 # time in (day-hours:min:sec)
#SBATCH -N 2 # number of nodes
#SBATCH -n 256 # number of cores
#SBATCH --ntasks-per-node 128 # tasks per node
#SBATCH -J dmc-256-water # name of the job
#SBATCH -o dmc.%j.out # std output file name for slurm
#SBATCH -e dmc.%j.err # std error file name for slurm
#SBATCH --exclusive # specific requirements about node
#SBATCH --partition thin # partition (queue)
#
module purge
module load 2022
module load intel/2022a
module load HDF5/1.12.2-iimpi-2022a
#
export I_MPI_PMI_LIBRARY=/usr/lib64/libpmi2.so
cd $PWD
srun champ/bin/dmc.mov1 -i dmc.inp -o dmc.out -e error