#!/bin/bash # # Copyright (C) 2001 Quantum ESPRESSO # # This program is free software; you can redistribute it and/or # modify it under the terms of the GNU General Public License # as published by the Free Software Foundation; either version 2 # of the License. See the file `License' in the root directory # of the present distribution. if [ $QE_USE_MPI == 1 ]; then export PARA_PREFIX="mpirun -np ${TESTCODE_NPROCS}" # # available flags: # -ni n number of images (or -nimage) # (only for NEB; for PHonon, see below) # -nk n number of pools (or -npool, -npools) # -nb n number of band groups (or -nbgrp,-nband_group) # -nt n number of task groups (or -ntg, -ntask_groups) # -nd n number of processors for linear algebra # (or -ndiag, -northo) # export PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 " else unset PARA_PREFIX unset PARA_POSTFIX fi echo ' RUNNING ',"${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/all_currents.x ${PARA_POSTFIX} -input $1 > $2 2> $3" ${PARA_PREFIX} ${ESPRESSO_ROOT}/bin/all_currents.x ${PARA_POSTFIX} -input $1 > $2 2> $3 rm -f input_tmp.in