节点内和夸节点并行编译NWChem6.5

ORCA_in_TCC

#! /bin/bash

# This file was heavily modified by ZDB inNJU, 2014.5.6.

下面的蓝色的是需要修改的，红色的是需要注意的.

# NWChem6.5的路径

export NWCHEM_TOP=/home/dongbo/NWChem6.5

export NWCHEM_TARGET=LINUX64

export ARMCI_NETWORK=MPI-TS

export MSG_COMMS=MPI

export LARGE_FILES=TRUE

export USE_NOFSCHECK=TRUE

export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"

export USE_MPI=y

export USE_MPIF=y

export USE_MPIF4=y

# openmpi更高的版本没有测试过，但是这个版本没有问题

export MPI_LOC=/opt/Chem_soft/openmpi-1.6.4

export MPI_INCLUDE=$MPI_LOC/include

export MPI_LIB=$MPI_LOC/lib

export LIBMPI="-lmpi_f90-lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"

export NWCHEM_MPIF_WRAP=/opt/Chem_soft/openmpi-1.6.4/bin/mpif90

export NWCHEM_MPIC_WRAP=/opt/Chem_soft/openmpi-1.6.4/bin/mpicc

export NWCHEM_MPICXX_WRAP=/opt/Chem_soft/openmpi-1.6.4/bin/mpicxx

export FC=ifort

export CC=icc

export CXX=icpc

# 下面这一行可能会出问题, Linux系统自带的atlas自带的库得需要root权限重新link一下

export BLASOPT="-L/usr/lib64/atlas -lf77blas -latlas"

export PYTHON_EXE=/usr/bin/python

export PYTHONHOME=/usr

#下面这一行可能会出问题，如果写成的是a，则需要root权限将.so改成.a，要不就直接写成so

export PYTHONLIBTYPE=a

export PYTHONPATH=$NWCHEM_TOP/contrib/python/:/usr/include/python2.6/

export PYTHONVERSION=2.6

export USE_PYTHON64=y

export NWCHEM_MODULES="all python"

#官网上写的是MRCC_THEORY，实际上是MRCC_METHODS

export MRCC_METHODS=TRUE

# 如果CCSDT还不能满足要求的话，那就CCSDTQ吧，但是编译时间会更长

export CCSDTQ=y

cd $NWCHEM_TOP/src

make nwchem_config && make>& make.log &

#编译到此结束，整个过程估计得半个小时。

# put the bash shell script anywhere youlike and execute like this and have a cup of coffee:

#                      chmod +x name.sh && ./name.sh

#  /opt/Chem_soft/openmpi-1.6.4/bin/mpirun -np 48 -machinefile node

#  ~/NWchem6.5/bin/LINUX64/nwchem ccsd_polar_small.nw

# This line is used to do the realcomputations via an inter-node/intra-node mode.

# 48 is the total number of processors from3 machines (16 * 3) and the file called "node" contains the names ofthe three nodes, say, cu01,cu02, and cu03 in column.

#             cu01

               cu02

               cu03

赵云跳槽

# 下面这一行可能会出问题, Linux系统自带的atlas自带的库得需要root权限重新link一下
export BLASOPT="-L/usr/lib64/atlas -lf77blas -latlas"

这一步咋弄啊？怎样执行？