Difference between revisions of "Vasp Job Scripts"

Revision as of 13:44, 30 November 2023

Sample slurm script for parallel (CPU only) vasp calculation:

module load intel/2020 module load openmpi/4.1.5 module load vasp/6.4.1

VASP=vasp_std

export OMP_NUM_THREADS=1 echo "VASP = $VASP" echo "BINARY = $(which $VASP)"

echo Host = `hostname` echo Start = `date` srun --mpi=pmix_v3 $VASP > vasp.log 2>&1

Sample slurm script for parallel with GPU support (CPU/GPU) vasp calculation

module load nvhpc/23.7 module load openmpi/4.1.5 module load cuda/12.2.2

VASP=vasp_std

export OMP_NUM_THREADS=1 echo "VASP = $VASP" echo "BINARY = $(which $VASP)"

echo Host = `hostname` echo Start = `date` srun --mpi=pmix_v3 $VASP > vasp.log 2>&1

@@ Line 1: / Line 1: @@
-Sample slurm script for parallel (CPU only) vasp calculation is as follows.
+Sample slurm script for parallel (CPU only) vasp calculation:
+-------------------------------------------------------------
 #!/bin/bash
 #SBATCH --job-name=vasp_job
@@ Line 16: / Line 17: @@
 module load openmpi/4.1.5
 module load vasp/6.4.1
+VASP=vasp_std
+export OMP_NUM_THREADS=1
+echo  "VASP      = $VASP"
+echo  "BINARY       = $(which $VASP)"
+echo Host = `hostname`
+echo Start = `date`
+srun --mpi=pmix_v3 $VASP > vasp.log 2>&1
+Sample slurm script for parallel with GPU support (CPU/GPU) vasp calculation
+-----------------------------------------------------------------------------
+#!/bin/bash
+#SBATCH --job-name=vasp_job
+#SBATCH --output=stdout
+#SBATCH --error=stderr
+#SBATCH --partition=gpu
+#SBATCH --gpus=a100:10
+#SBATCH --ntasks=320
+#SBATCH --cpus-per-task=1
+#SBATCH --ntasks-per-socket=8
+#SBATCH --ntasks-per-node=16
+#SBATCH --distribution=cyclic:cyclic
+#SBATCH --time=72:00:00
+#SBATCH --mem-per-cpu=50gb
+#SBATCH --exclusive
+#SBATCH --mail-type=ALL
+module load nvhpc/23.7
+module load openmpi/4.1.5
+module load cuda/12.2.2
 VASP=vasp_std