Molcas

Utiliser Molcas sur Curie

Fonctionne avec les modules molcas84_MKL_noHDF_serial & molcas84_noMKL_noHDF_serial.

Script SLURM

#!/bin/bash

#SBATCH -N 1
#SBATCH -J my-molcas-job
#SBATCH -n 1
#SBATCH --ntasks-per-node=1
#SBATCH --ntasks-per-core=1
#SBATCH --threads-per-core=1
#SBATCH --mem-per-cpu=10000
#SBATCH --time=01:00:00
#SBATCH -p zen2

INPUT=test_molcas84

Project=test_molcas84
CurrDir=$SLURM_SUBMIT_DIR
WorkDir=$TMPDIR

export Project WorkDir CurrDir MOLCAS STRUC
echo 'Start of job:' $Project
echo 'Current directory:' $CurrDir
echo 'Scratch directory:' $WorkDir

module load molcas/molcas84_noMKL_noHDF_serial

#------------------------------------------------------------------------------#
# Start executing molcas job                                                   #
#------------------------------------------------------------------------------#
export MOLCASMEM=6000
export MOLCASDISK=28000
export MOLCAS_MOLDEN='ON'

cd $WorkDir

####################### molcas #########################
molcas $CurrDir/$INPUT.inp > $CurrDir/${INPUT}.out