runme_slurm.sh
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	#!/bin/bash -l

	corespnode=`cat ../../cores_per_node.txt`
	cp1=`echo "$corespnode-1" \| bc`


	CPMD=`pwd`/CPMD/BIN/cpmd.x

	# Preprocessing

	cat preprocessing.job > sub_pre.job
	cat ../../cluster.job >> sub_pre.job

	[ -d WO ] \|\| mkdir WO

	echo "export OMP_NUM_THREADS=1" >> sub_pre.job
	echo "export I_MPI_DEBUG=4" >> sub_pre.job
	echo "export I_MPI_STATS=ipm" >> sub_pre.job
	echo "cd WO" >> sub_pre.job
	echo "srun $CPMD ../INPF/WO.inp ../PPs >& WO.log" >> sub_pre.job
	echo "cd .." >> sub_pre.job

	jid=`sbatch sub_pre.job \| cut -d' ' -f4`

	# the actual runs

	for i in `cat ../cores.txt`; do

	if [ "$i" -lt 4 ]
	then
	continue
	fi

	nodes=`echo "($i+$cp1)/$corespnode" \| bc`
	CPU=`cat /proc/cpuinfo \| grep "model name" \| awk '{print $7}' \| tail -1`

	mkdir BO${i}

	cd BO${i}

	cp ../GEOM/GEOMETRY ./

	sed "s/--NODES--/$nodes/;s/--NP--/$i/" ../template.job > sub-$i.job
	cat ../../../cluster.job >> sub-$i.job

	echo "cp ../WO/RESTART.1 ../WO/LATEST ./" >> sub-$i.job
	echo "srun $CPMD ../INPF/BO.inp ../PPs >& ${CPU}-BO${i}.log" >> sub-$i.job

	sbatch --dependency=afterok:$jid sub-$i.job
	cd ..
	done