CPMD on Jean Zay

Introduction

CPMD is an ab-initio molecular dynamics software using the density functional theory and plane wave bases.

To obtain access to CPMD at IDRIS, you must first register with CPMD to obtain a licence. This licence is valid on a personal basis. As asked by CPMD, a verification is done by the IDRIS user support team before access can be opened to you.

Available versions

Version Modules to load Commentaries
4.3 MPI, CUDAcpmd/4.3-mpi-cudaVersion for CPU/GPU production

Example of usage on the CPU partition

Usage on only 1 compute node

#!/bin/bash
#SBATCH --nodes=1               # 1 node reserved  
#SBATCH --ntasks-per-node=40    # 40 MPI tasks
#SBATCH --cpus-per-task=1       # 1 OpenMP thread
#SBATCH --hint=nomultithread    # Disable hyperthreading
#SBATCH --job-name=cpmd
#SBATCH --output=%x.o%j         # Output file %x is the jobname, %j the jobid
#SBATCH --error=%x.o%j          # Error file
#SBATCH --time=10:00:00         # Expected job duration HH:MM:SS (max 100h)
## Please, refer to comments below for
## more information about these 4 last options.
##SBATCH --account=<account>@cpu       # To specify cpu accounting: <account> = echo $IDRPROJ
##SBATCH --partition=<partition>       # To specify partition (see IDRIS web site for more info)
##SBATCH --qos=qos_cpu-dev      # Uncomment for job requiring less than 2 hours
##SBATCH --qos=qos_cpu-t4      # Uncomment for job requiring more than 20h (only one node)
 
# Clean out modules loaded in interactive and inherited by default 
module purge
 
# Load the necessary modules
module load cpmd/4.3-mpi-cuda
 
srun cpmd.x cpmd.in

Example of usage on the GPU partition

The GPU version has not yet been tested.