TURBOMOLE
TURBOMOLE is a program package for ab-initio electronic structure calculations.
Einleitung
Before the module for TURBOMOLE is loaded, the variable PARA_ARCH must be set, e.g.:
export PARA_ARCH=SMP
module add TURBOMOLE/7.3
Possible values for PARA_ARCH are SMP and MPI.
#!/bin/bash
#SBATCH --job-name=turbomole
#SBATCH --time=1:00:00
#SBATCH --mem-per-cpu=1000MB
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=4
#SBATCH --partition=main
#SBATCH --qos=standard
export PARA_ARCH=MPI
module load TURBOMOLE/7.3
export PARNODES=${SLURM_NTASKS}
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
export TURBOTMPDIR=/scratch/${USER}/${SLURM_JOBID}
export PROJECT_DIR=/home/${USER}/some/project
# Set up temporary files
mkdir -p ${TURBOTMPDIR}
cd ${TURBOTMPDIR}
cp ${PROJECT_DIR}/* ${TURBOTMPDIR}
# Run calculation
jobex -ri -c 300 > jobex.out
# Move results to PROJECT_DIR
mv * ${PROJECT_DIR}
# Remove temporary directory
rm -r ${TURBOTMPDIR}