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VASP

VASP is the Vienna Ab-initio Simulation Package for performing ab initio quantum mechanical molecular dynamics. VASP has strict licensing requirements and is installed on MASSIVE on behalf of the owner of the license. Generally we install VASP in association with a project that is lead by the license owner. Only members of the project can access the license and the project lead has complete control over who is a member of the project.

Some tips for running VASP

When running the CPU only version of VASP we prefer jobs to be run with 10 cores per node (ppn=10). This frees up 2 cores on the nodes to run GPU jobs on the 2 GPUs. 

VASP uses OpenMP and this can cause problems if OpenMP tries to spawn as many threads as detected node cores, when at the same time each process is also running on each core. To force VASP to use only one thread per core add the following option to your batch scripts:

export OMP_NUM_THREADS=1

Here is what a typical SLURM script looks like

#!/bin/bash
#SBATCH --account=<project id>

#SBATCH --ntasks=16
#SBATCH --ntasks-per-node=16
#SBATCH --mem=48000

#SBATCH --mail-user=<you email address>
#SBATCH --mail-type=FAIL
#SBATCH --mail-type=END

#SBATCH --time=50:00:00

export OMP_NUM_THREADS=1
module load  vasp_<project id>/5.2.12-intel
# not required under SLURM
# cd $PBS_O_WORKDIR
mpiexec vasp

 

Here is what a typical (deprecated) PBS looks like :

#!/bin/bash
# Length job will run
#PBS -l walltime=24:00:00

# Run 80 cores, spread over 8 nodes, using 4000MB of memory per core
#PBS -l nodes=8:ppn=10,pmem=4000MB

# Go to the directory where the job was launched
cd $PBS_O_WORKDIR

# Set up the VASP environment
module load vasp_$ROJECTNAME/5.3.3-intel

# Make sure each process only uses one thread
export OMP_NUM_THREADS=1

# Run VASP and safe the output
mpiexec vasp > output

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