Run SIRIUS tests on PizDaint. Numactl is needed to pin thredas, otherwise MKL performances drop

job.sh

#!/bin/bash -l
#SBATCH --job-name=job_name
#SBATCH --time=00:30:00
#SBATCH --nodes=100
#SBATCH --ntasks-per-node=1
#######################  SBATCH --partition=debug
#SBATCH --constraint=gpu

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export SDDK_PRINT_PERFORMANCE=1

export NBND=1024
export CUTOFF=50

export MPI_GRID=`echo "sqrt($SLURM_NTASKS)" | bc`
echo $MPI_GRID

#export MKL_VERBOSE=1

export MKL_NUM_THREADS=10
export OMP_NUM_THREADS=10


srun --ntasks-per-core=2 -c 24 --unbuffered numactl --physcpubind=13-23 ./test_wf_ortho_3 --cutoff=$CUTOFF --num_bands=$NBND --mpi_grid_dims="$MPI_GRID $MPI_GRID" --use_gpu=0 &> ${SLURM_NTASKS}_${SLURM_CPUS_PER_TASK}_${OMP_NUM_THREADS}_${CUTOFF}_${NBND}_CPU.OUT


srun --ntasks-per-core=2 -c 24 --unbuffered numactl --physcpubind=13-23 ./test_wf_ortho_3 --cutoff=$CUTOFF --num_bands=$NBND --mpi_grid_dims="$MPI_GRID $MPI_GRID" --use_gpu=1 &> ${SLURM_NTASKS}_${SLURM_CPUS_PER_TASK}_${OMP_NUM_THREADS}_${CUTOFF}_${NBND}_GPU.OUT