94 lines
1.9 KiB
Bash
Executable File
94 lines
1.9 KiB
Bash
Executable File
#!/bin/bash
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function error() {
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>&2 echo "$(basename $0): $@"
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exit 2
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}
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set -e
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PROG=$1
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INPUT=$2
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case ${PROG} in
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-h|--help)
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exec qp_run --help
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;;
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esac
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NODES=($(srun hostname))
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# Test that there is one MPI process per node
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NPROC=$(echo ${NODES[@]} | tr ' ' '\n' | sort | wc -l)
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NUNIQ=$(echo ${NODES[@]} | tr ' ' '\n' | sort | uniq | wc -l)
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if [[ $NPROC != $NUNIQ ]] ; then
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error "
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Error:
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There are more than one process per host.
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In your SLURM script file, use:
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#SBATCH --nodes=$NPROC
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#SBATCH --ntasks-per-node=1
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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"
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exit -1
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fi
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# Check if quantum_package.rc is sourced
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if [[ -z ${QP_ROOT} ]] ; then
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echo "Error: quantum_package.rc is not sourced"
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exit -1
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fi
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source ${QP_ROOT}/quantum_package.rc
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# Get host names
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MASTER_NODE=${NODES[0]}
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SLAVE_NODES=$(echo ${NODES[@]:1}| tr ' ' ',')
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if [[ $NPROC -gt 1 ]] ; then
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echo "Master : $MASTER_NODE"
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echo "Slaves : $SLAVE_NODES"
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fi
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# Check if the integrals can be read
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qp set_file $INPUT
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RW=$(qp get mo_two_e_ints io_mo_two_e_integrals)
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if [[ $RW != Read ]] ; then
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echo "
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform $INPUT
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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"
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fi
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rm --force -- "${INPUT}"/work/qp_run_address
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set -x
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srun -N 1 -n 1 qp_run $PROG $INPUT &
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if [[ $NPROC -gt 1 ]] ; then
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while [[ ! -f $INPUT/work/qp_run_address ]] ; do
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sleep 1
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done
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sleep 10
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echo "Starting slaves"
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srun -n $((${SLURM_NTASKS}-1)) \
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qp_run --slave $PROG $INPUT > $INPUT.slaves.out
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fi
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wait
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