mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 12:43:48 +01:00
95 lines
2.0 KiB
Bash
Executable File
95 lines
2.0 KiB
Bash
Executable File
#!/bin/bash
|
|
|
|
function error() {
|
|
>&2 echo "$(basename $0): $@"
|
|
exit 2
|
|
}
|
|
|
|
set -e
|
|
|
|
PROG=$1
|
|
INPUT=$2
|
|
|
|
case ${PROG} in
|
|
-h|--help)
|
|
exec qp_run --help
|
|
;;
|
|
esac
|
|
|
|
NODES=($(mpirun 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
|
|
mpiexec.hydra -n 1 -hosts "$MASTER_NODE" 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"
|
|
mpiexec.hydra -n $((${SLURM_NTASKS}-1)) -hosts "$SLAVE_NODES" \
|
|
qp_run --slave="$PROG" $INPUT > $INPUT.slaves.out
|
|
fi
|
|
wait
|
|
|
|
|