#!/usr/bin/env bash
#SBATCH --nodes=1               # Using only 1 node
#SBATCH --ntasks-per-node=40    # 40 MPI tasks
#SBATCH --cpus-per-task=1       # No OpenMP 
#SBATCH --hint=nomultithread    # Disable hyperthreading
#SBATCH --job-name=molcas       # Job name
#SBATCH --output=molcas.o%j     # Standard output file (%j is the job number)
#SBATCH --time=10:00:00         # 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)

set -x
module purge
module load  openmolcas/19.11-mpi intel-mkl/19.0.5
 
### Definition of variables ###
export Project=dhe
if [ -z "$SLURM_CPUS_PER_TASK" ]
then
   export MOLCAS_MEM=$SLURM_MEM_PER_CPU
else
   export MOLCAS_MEM=$(( $SLURM_MEM_PER_CPU * $SLURM_CPUS_PER_TASK ))
fi
export HomeDir=PWD
export MOLCAS_NPROCS=$SLURM_NTASKS
export MOLCAS_WORKDIR=$JOBSCRATCH
export CurrDir=$(pwd)

pymolcas ${Project}.cas.input