nwchem-6.0-install

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本文提供了一套详细的脚本和指令，用于安装NWChem 6.0版本，包括配置文件设置、源代码编译、链接及安装过程，并介绍了创建全局启动文件、权限分配和并行运行的方法。

http://tiger.chem.uw.edu.pl/staff/lrajchel/nwchem-6.0-install.txt

A Source the following script:

------------------------------------------------------------------------------------------------------------------------
#!/bin/bash

set -a

LARGE_FILES=TRUE
NWCHEM_TOP=/opt/nwchem/nwchem-6.0
NWCHEM_INSTALL=/opt/nwchem/nwchem-6.0-install
NWCHEM_EXEC=$NWCHEM_INSTALL/bin/nwchem
NWCHEM_TARGET=LINUX64
NWCHEM_MODULES=all
USE_MPI=y
LIBMPI=-lmpi
MPI_LIB=/usr/lib
MPI_INCLUDE=/usr/include
BLASOPT="-L/opt/intel/Compiler/current/mkl/lib/64 -Wl,--start-group -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread"
------------------------------------------------------------------------------------------------------------------------

and put the appropriate line in your .profile to source this file:

source /opt/nwchem/env_nwchem-6.0.sh

B Execute the commands

cd $NWCHEM_TOP/src
make FC=ifort CC=icc nwchem_config
make FC=ifort CC=icc >& make.log
cd $NWCHEM_TOP/src/util
make FC=ifort CC=icc version
make FC=ifort CC=icc
cd $NWCHEM_TOP/src
make FC=ifort CC=icc link

C Install NWChem for general site

mkdir -p $NWCHEM_INSTALL/{bin,data}
cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem $NWCHEM_INSTALL/bin
cd $NWCHEM_INSTALL/bin
chmod 755 nwchem
cd $NWCHEM_TOP/src/basis
cp -r libraries $NWCHEM_INSTALL/data
cd $NWCHEM_TOP/src
cp -r data $NWCHEM_INSTALL
cd $NWCHEM_TOP/src/nwpw
cp -r libraryps $NWCHEM_INSTALL/data

D Create a global NWChem startup file:

$NWCHEM_INSTALL/data/default.nwchemrc

with the contents:

------------------------------------------------------------------------------------------------------------------------
nwchem_basis_library /opt/nwchem/nwchem-6.0-install/data/libraries/
nwchem_nwpw_library /opt/nwchem/nwchem-6.0-install/data/libraryps/
ffield amber
amber_1 /opt/nwchem/nwchem-6.0-install/data/amber_s/
amber_2 /opt/nwchem/nwchem-6.0-install/data/amber_q/
amber_3 /opt/nwchem/nwchem-6.0-install/data/amber_x/
amber_4 /opt/nwchem/nwchem-6.0-install/data/amber_u/
spce /opt/nwchem/nwchem-6.0-install/data/solvents/spce.rst
charmm_s /opt/nwchem/nwchem-6.0-install/data/charmm_s/
charmm_x /opt/nwchem/nwchem-6.0-install/data/charmm_x/
------------------------------------------------------------------------------------------------------------------------

and in you home firectory create a link to it:

ln -s $NWCHEM_INSTALL/data/default.nwchemrc $HOME/.nwchemrc

E To allow users the access to NWChem, it's probably a good idea to create a group "nwchem":

groupadd nwchem
chown -R root:nwchem $NWCHEM_INSTALL

and then add the users who want to have the access to NWChem to that group

F Run NWChem in parallel:

mpirun -np 8 $NWCHEM_EXEC h2o.nw