Charmm
Opis programu:
Wersje:
Slurm script:
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem=4gb
#SBATCH --time=01:00:00
# load module
module load charmm/41
# Declare the variable $TMPDIR
export TMPDIR="/tmp/lustre_shared/${USER}/${SLURM_JOBID}"
# Set the application variables
export SCR=${TMPDIR}
# Set the auxiliary variables
INPUT_DIR="input"
OUTPUT_DIR="output"
OUTPUT_FILE="OUTPUT"
# Create a temporary directory
mkdir -p ${TMPDIR}
# Copy input data to the directory in the variable $TMPDIR
cp ${SLURM_SUBMIT_DIR}/${INPUT_DIR}/* ${TMPDIR}
# Go to the directory $ TMPDIR
cd $TMPDIR
# CALCULATIONS
charmm < tutorial.inp > tutorial.out
# Stopka
cat << EOF
-------------------------------------------------------------------------------
End of calculations [$(date)].
-------------------------------------------------------------------------------
EOF
# We finish calculations
mkdir $SLURM_SUBMIT_DIR/${OUTPUT_DIR}
cp -r $TMPDIR/* $SLURM_SUBMIT_DIR/${OUTPUT_DIR}/
# Clean the working directory
rm -rf $TMPDIR
Input date:
Below are the files that should be in the input directory