QuantumPackage/bin/qp_srun

#!/bin/bash

function error() {
    >&2 echo "$(basename $0): $@"
    exit 2
}

set -e

PROG=$1
INPUT=$2

case ${PROG} in  
  -h|--help)
        exec qp_run --help
  ;;
esac

NODES=($(srun hostname))

# Test that there is one MPI process per node
NPROC=$(echo ${NODES[@]} | tr ' ' '\n' | sort | wc -l)
NUNIQ=$(echo ${NODES[@]} | tr ' ' '\n' | sort | uniq | wc -l)
if [[ $NPROC != $NUNIQ ]] ; then
  error "
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Error:

There are more than one process per host.
In your SLURM script file, use:

   #SBATCH --nodes=$NPROC
   #SBATCH --ntasks-per-node=1

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
  "
  exit -1
fi


# Check if quantum_package.rc is sourced

if [[ -z ${QP_ROOT} ]] ; then
        echo "Error: quantum_package.rc is not sourced"
        exit -1
fi
source ${QP_ROOT}/quantum_package.rc


# Get host names

MASTER_NODE=${NODES[0]}
SLAVE_NODES=$(echo ${NODES[@]:1}| tr ' ' ',')
if [[ $NPROC -gt 1 ]] ; then
    echo "Master : $MASTER_NODE"
    echo "Slaves : $SLAVE_NODES"
fi

# Check if the integrals can be read
qp set_file $INPUT
RW=$(qp get mo_two_e_ints io_mo_two_e_integrals)
if [[ $RW != Read ]] ; then
  echo "
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:

Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running

    qp_run four_idx_transform $INPUT

as a single-node job before re-submitting the current job.

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
"
fi
rm --force -- "${INPUT}"/work/qp_run_address
set -x
srun -N 1 -n 1 qp_run $PROG $INPUT &

if [[ $NPROC -gt 1 ]] ; then
  while [[ ! -f $INPUT/work/qp_run_address ]] ; do
    sleep 1
  done
  sleep 10
  echo "Starting slaves"
  srun -n $((${SLURM_NTASKS}-1))  \
    qp_run --slave $PROG $INPUT > $INPUT.slaves.out
fi
wait