runme.sh
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	#!/bin/bash -l

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

	# Preprocessing

	[ -d WO ] \|\| mkdir WO

	export OMP_NUM_THREADS=1
	export I_MPI_DEBUG=4
	export I_MPI_STATS=ipm
	cd WO
	mpirun -np 2 $CPMD ../INPF/WO.inp ../PPs >& WO.log
	cd ..

	# the actual runs

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

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

	CPU=`cat /proc/cpuinfo \| grep "model name" \| awk '{print $7}' \| tail -1`

	mkdir BO${i}

	cd BO${i}

	cp ../GEOM/GEOMETRY ./

	cp ../WO/RESTART.1 ../WO/LATEST ./
	mpirun -np $i $CPMD ../INPF/BO.inp ../PPs >& ${CPU}-BO${i}.log
	cd ..
	done