Installation on LUMI (lumi.csc.fi) 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 swap PrgEnv-cray PrgEnv-gnu
module load LUMI/23.03
module load cray-hdf5-parallel
module load buildtools/23.03
then set-up the build:
export TREXIO_DIR=/users/shindera
export QMCKL_DIR=/users/shindera
cmake -S. -Bbuild -DCMAKE_Fortran_COMPILER=ftn -DCMAKE_C_COMPILER=cc -DENABLE_TREXIO=ON -DENABLE_QMCKL=ON
and finally build:
cmake --build build -j --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 -l
#SBATCH --job-name=ex01 # Job name
#SBATCH --output=ex01.o%j # Name of stdout output file
#SBATCH --error=ex01.e%j # Name of stderr error file
#SBATCH --partition=standard # Partition (queue) name
#SBATCH --nodes=1 # Total number of nodes
#SBATCH --ntasks=128 # Total number of mpi tasks
#SBATCH --mem=0 # Allocate all the memory on the node
#SBATCH --time=0:10:00 # Run time (d-hh:mm:ss)
#SBATCH --mail-type=all # Send email at begin and end of job
#SBATCH --account= # Project for billing
#SBATCH --reservation= # Reservation name
# Any other commands must follow the #SBATCH directives
export PMI_NO_PREINITIALIZE=y
# Launch MPI code
srun champ/bin/vmc.mov1 -i vmc_h2o_hf_trexio.inp -o vmc_h2o_hf_trexio.out -e error
Sample DMC job script
#!/bin/bash -l
#SBATCH --job-name=ex05 # Job name
#SBATCH --output=ex05.o%j # Name of stdout output file
#SBATCH --error=ex05.e%j # Name of stderr error file
#SBATCH --partition=standard # Partition (queue) name
#SBATCH --nodes=1 # Total number of nodes
#SBATCH --ntasks=128 # Total number of mpi tasks
#SBATCH --mem=0 # Allocate all the memory on the node
#SBATCH --time=0:05:00 # Run time (d-hh:mm:ss)
#SBATCH --mail-type=all # Send email at begin and end of job
#SBATCH --account= # Project for billing
#SBATCH --reservation= # Reservation for training
# Any other commands must follow the #SBATCH directives
export PMI_NO_PREINITIALIZE=y
# Launch MPI code
srun champ/bin/vmc.mov1 -i vmc_h2o_hf_jas2body_trexio.inp -o vmc_h2o_hf_jas2body_trexio.out -e error
cat mc_configs_new* >> mc_configs
rm mc_configs_new*
srun champ/bin/dmc.mov1 -i dmc_h2o_hf_jas2body_trexio.inp -o dmc_h2o_hf_jas2body_trexio.out -e error