A Source the following script
来源:互联网 发布:手机qq显示mac在线吗 编辑:程序博客网 时间:2024/05/18 02:12
A Source the following script:------------------------------------------------------------------------------------------------------------------------#!/bin/bashset -aLARGE_FILES=TRUENWCHEM_TOP=/opt/nwchem/nwchem-6.0NWCHEM_INSTALL=/opt/nwchem/nwchem-6.0-installNWCHEM_EXEC=$NWCHEM_INSTALL/bin/nwchemNWCHEM_TARGET=LINUX64NWCHEM_MODULES=allUSE_MPI=yLIBMPI=-lmpiMPI_LIB=/usr/libMPI_INCLUDE=/usr/includeBLASOPT="-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.shB Execute the commandscd $NWCHEM_TOP/srcmake FC=ifort CC=icc nwchem_configmake FC=ifort CC=icc >& make.logcd $NWCHEM_TOP/src/utilmake FC=ifort CC=icc versionmake FC=ifort CC=icccd $NWCHEM_TOP/srcmake FC=ifort CC=icc linkC Install NWChem for general sitemkdir -p $NWCHEM_INSTALL/{bin,data}cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem $NWCHEM_INSTALL/bincd $NWCHEM_INSTALL/binchmod 755 nwchemcd $NWCHEM_TOP/src/basiscp -r libraries $NWCHEM_INSTALL/datacd $NWCHEM_TOP/srccp -r data $NWCHEM_INSTALLcd $NWCHEM_TOP/src/nwpwcp -r libraryps $NWCHEM_INSTALL/dataD Create a global NWChem startup file:$NWCHEM_INSTALL/data/default.nwchemrcwith 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 amberamber_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.rstcharmm_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/.nwchemrcE To allow users the access to NWChem, it's probably a good idea to create a group "nwchem":groupadd nwchemchown -R root:nwchem $NWCHEM_INSTALLand then add the users who want to have the access to NWChem to that groupF Run NWChem in parallel:mpirun -np 8 $NWCHEM_EXEC h2o.nw
http://tiger.chem.uw.edu.pl/staff/lrajchel/nwchem-6.0-install.txt
- A Source the following script
- If so disable them, since they are a common source of problems.Furthermore run the following command
- IAR报错could not find the following source file
- Fix the issues identified by lint, or add the following to your build script...
- Cordova页面解析页面中script标签内容失败,Refused to execute inline script because it violates the following
- Cordova页面解析页面中script 内容失败,Refused to execute inline script because it violates the following
- VuGen returns the following error and warning codes during replay of Windows Sockets script:
- QUESTION 105 Examine the following RMAN script: RMAN> run { debug on; allocate channel c1 type disk;
- a shell script for monitoring the services
- A SHELL SCRIPT calling the bteqshellwrapper.ksh
- The script creates a MySQLDB user
- The OpenSolaris Source Tree, Part A
- The folder is already a source folder
- The folder is already a source folder
- Following the pipeline
- 122 The user SYS creates a job by using the following command: BEGIN DBMS_SCHEDULER.CREATE_JOB ( job
- A script to change the background of pdf file!
- manully typing the partiton table script is a hard work
- Web开发技术的演变
- linux下 oracle10G 安装
- POJ 1230(贪心)
- linux下 stat statfs 获取 文件 磁盘 信息
- nginx 自定义模块
- A Source the following script
- POJ 2007 简单几何
- 判断一个序列是否是二叉查找树的后序、前序、中序遍历序列
- 树状数组 关键代码
- History命令用法
- Delphi使用全局快捷键
- Android 编程注意事项
- 工具栏上创建ComboBox组合框控件,框架响应消息
- 深入Mysql字符集设置