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#!/bin/bash 
#SBATCH --time =12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

module load intel/2021.2 impi/2021.7.1 cp2k/2023.1
srun cp2k.psmp input > output

#!/bin/bash 
#SBATCH --time =12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k

export SLURM_CPU_BIND=none
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}  

# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close

# Binding MPI tasks
export I_MPI_PIN=yes
export I_MPI_PIN_DOMAIN=omp
export I_MPI_PIN_CELL=core

module load intel/2021.2 impi/2021.7.1 cp2k/2023.1
mpirun cp2k.psmp input > output

#!/bin/bash 
#SBATCH --partition=gpu-a100  
#SBATCH --time =12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --cpus-per-task=18
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k

export SLURM_CPU_BIND=none
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}    
export OMP_PLACES=cores
export OMP_PROC_BIND=close

export OMPI_MCA_coll="^hcoll"
export OMPI_MCA_btl="smcuda,tcp,vader,self"  

module load gcc/11.3.0 openmpi/gcc.11/4.1.4 cuda/11.8 cp2k/2023.1

# gpu_bind.sh (see the following script) should be placed inside the same directory where cp2k will be executed
# Don't forget to make gpu_bind.sh executable by running: chmod +x gpu_bind.sh 
mpirun --bind-to core --map-by numa:PE=${SLURM_CPUS_PER_TASK} ./gpu_bind.sh cp2k.psmp input > output

#!/bin/bash
#SBATCH --time =12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

module load intel/2022.2 impi/2021.6 cp2k/2023.1
srun cp2k.psmp input > output