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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-v1.0.2 | crystal/17_v1.0.2-mpi | Version 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