NWCHEM 6 make

最近要算多组态，可是Gaussian的代码太烂了，Molpro又买不起，决定用NWChem。网上似乎没有什么编译的详细步骤，我摸索了一下，写了这个脚本，根据你自己的集群，修改一些参数，直接在src目录下运行就可以了。


[code]
#!/bin/csh

# Author: coolrainbow

# This script is used for compiling NWChem

# Basic configuration
# WARNING：Modify 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  /usr/local/chemsoft/mpich2
setenv MPI_LIB  $MPI_LOC/lib
setenv MPI_INCLUDE  $MPI_LOC/include
setenv LIBMPI       "-lfmpich -lmpich "

# Code tree

setenv NWCHEM_TOP   /home/src4cluster/nwchem-5.1.1

# Platform

setenv NWCHEM_TARGET LINUX64

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

#setenv PYTHONHOME      /usr
#setenv PYTHONVERSION   2.5

# 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/Compiler/11.1/069/mkl/lib/em64t
setenv MKLINC  /opt/intel/Compiler/11.1/069/mkl/include
setenv MKLLINK1 "-lmkl_intel_lp64 -lmkl_intel_thread"
setenv MKLLINK2 " -lmkl_core -lmkl_lapack95_lp64 -liomp5 -lpthread"

setenv BLASOPT  "-L${MKLLIB}    $MKLLINK1 $MKLLINK2 "

# What will be compiled

setenv NWCHEM_MODULES "all"

# Starting...
# Set your own complier

make FC=ifort CC=icc  
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