NWCHEM 编译配置

#!/bin/csh

# Author: wuy

# This script is used for compiling NWChem

# Basic configuration
# WARNING￡oModify the memsize for your own machine￡¡￡¡￡¡

setenv LARGE_FILES TRUE
setenv LIB_DEFINES -DDFLT_TOT_MEM=260609088

# Remote communication
# If you do not use MPICH, comment them, else modify the MPI_LOC for your machine

setenv USE_MPI   y
setenv USE_MPIF y
setenv MPI_LOC   /opt/intel/impi/4.0.0.027
setenv MPI_LIB   $MPI_LOC/lib64
setenv MPI_INCLUDE   $MPI_LOC/include64
setenv LIBMPI    "-lmpigf -lmpigi -lmpi_ilp64 -lmpi"

# Code tree

setenv NWCHEM_TOP /share/apps/nwchem/intel/nwchem-6.0

# Platform

setenv NWCHEM_TARGET LINUX64

# Python configuration
# If you do not use PYTHON, comment them.

#setenv PYTHONHOME    /usr
#setenv PYTHONVERSION 2.4

# Blas configuration
# This is related to your own machine. Here I have used MKL Blas. If you do not have any own Blas, comment all

setenv MKLLIB   /opt/intel/mkl/10.2.5.035/lib/em64t
setenv MKLINC   /opt/intel/mkl/10.2.5.035/include
setenv BLASOPT   "-L${MKLLIB} -lguide -lmkl_lapack -lmkl_core -lmkl_sequential -lsvml"

# What will be compiled

setenv NWCHEM_MODULES "all"

# Starting...
# Set your own complier

setenv FC /opt/intel/Compiler/11.1/072/bin/intel64/ifort
setenv CC /opt/intel/Compiler/11.1/072/bin/intel64/icc
setenv FOPTIMIZE "-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops -multiple-processes=8 -unroll-aggressive"
setenv COPTIMIZE "-O3 -xSSE2,SSE3,SSSE3,SSE4.1,SSE4.2 -no-prec-div -funroll-loops"

make FC=ifort CC=icc

把上面的脚本写在compile_nwchem.sh里(根据你自己系统的环境自己再改改），把compile_nwchem.sh放进要编译程序目录的src文件夹里
chmod 750 compile_nwchem.sh
./compile_nwchem.sh &> make.log &