作业脚本
NUMECA FINE/OPEN 自带的openmpi无法跨节点进行并行计算,故调用集群自带ompi1.6.5
#!/bin/sh
#PBS -r n
#PBS -j oe
#PBS -N CASE NAME
#PBS -l nodes=3:ppn=28
#PBS -l walltime=168:00:00
NPROCS=`wc -l < $PBS_NODEFILE`
#----------------------LICENSE------------------------------#
NUMECA_LICENSE_FILE=27000@admin
export NUMECA_LICENSE_FILE
#----------------------NUEMCA DIR---------------------------#
NI_VERSIONS_DIR=/path/to/numeca
export NI_VERSIONS_DIR
NUMECA_SOFT_VERSION=112
export NUMECA_SOFT_VERSION
TMP_DIR=/path/to/.numeca/tmp
export TMP_DIR
NUMECA_DIR=${NI_VERSIONS_DIR}/fine$NUMECA_SOFT_VERSION
export NUMECA_DIR
NUMECA_BIN=${NUMECA_DIR}/LINUX
export NUMECA_BIN
#-----------------------MPI HOME----------------------------#
export MPIR_HOME=/path/to/mpi/openmpi/1.6.5/intel
OPAL_PREFIX=$MPIR_HOME
export OPAL_PREFIX
PATH=${MPIR_HOME}/bin:${PATH}
export PATH
LD_LIBRARY_PATH=$MPIR_HOME/lib:${LD_