Table des matières

Crystal on Jean Zay

Introduction

Crystal is a program of electronic structure modelisation of 3D, 2D and 1D materials. It can also be used for molecules.

Useful sites

Available versions

Version Modules to load Commentaries
2017-v1.0.2crystal/17_v1.0.2-mpiVersion for CPU production

Submission script for the CPU partition

#!/bin/bash
#SBATCH --nodes=1               # Number of nodes
#SBATCH --ntasks-per-node=40    # Number of tasks per node
#SBATCH --job-name=crystal      # Name of the job
#SBATCH --hint=nomultithread    # Disable hyperthreading
#SBATCH --output=%x.o%j         # Standard output file
#SBATCH --error=%x.o%j          # Standard error file
#SBATCH --time=20:00:00         # Expected runtime 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)
 
module purge
module load crystal/17_v1.0.2-mpi
 
# This will create the directory for a temporary file in the scratch
# If you do not want to keep these files, use $JOBSCRATCH instead
export  WorkDir=$SCRATCH/$SLURM_JOBID
 
srun Pcrystal