安装如下依赖：
#1 下载NWChem安装包“NWChem-6.8.1-release.tar.gz"。
wget https://codeload.github.com/NWChemgit/NWChem/tar.gz/6.8.1-release。
#2 下载GlobalArray安装包“ga-5.6.5.tar.gz"。
wget https://github-production-release-asset-2e65be.s3.amazonaws.com/82336637/b46aa458-3402-11e8-8eb5-fbba07996c3f?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=AKIAIWNJYAX4CSVEH53A%2F20200206%2Fus-east-1%2Fs3%2Faws4_request&X-Amz-Date=20200206T031500Z&X-Amz-Expires=300&X-Amz-Signature=2ac1b232f550f0e4fe5e7e5231c941832feec8eaf2d494f876fb77fc3fe9f9c1&X-Amz-SignedHeaders=host&actor_id=0&response-content-disposition=attachment%3B%20filename%3Dga-5.6.5.tar.gz&response-content-type=application%2Foctet-stream。
#3 下载NWChem算例包“NWChem-6.8-release.revision-v6.8-47-gdf6c956-nonsrconly.2017-12-14.tar.bz2"。
wget https://github-production-release-asset-2e65be.s3.amazonaws.com/111318191/56c6f288-e0d4-11e7-82ec-da05fff0a5bb?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=AKIAIWNJYAX4CSVEH53A%2F20200207%2Fus-east-1%2Fs3%2Faws4_request&X-Amz-Date=20200207T051257Z&X-Amz-Expires=300&X-Amz-Signature=5f55fd1d24f3025df2ae0014b70673d471015b8b61a3703225ddf79e84b45a28&X-Amz-SignedHeaders=host&actor_id=0&response-content-disposition=attachment%3B%20filename%3DNWChem-6.8-release.revision-v6.8-47-gdf6c956-nonsrconly.2017-12-14.tar.bz2&response-content-type=application%2Foctet-stream。
#4 使用SFTP工具将NWChem安装包、算例包和GlobalArray安装包上传至服务器“/path/to/NWCHEM"目录。
#编译和安装
export PATH=/path/to/GNU/bin:$PATH
export LD_LIBRARY_PATH=/path/to/GNU/lib64:$LD_LIBRARY_PATH
export PATH=/path/to/OPENMPI/bin:$PATH
export LD_LIBRARY_PATH=/path/to/OPENMPI/lib:$LD_LIBRARY_PATH
cd /path/to/NWCHEM && tar -zxvf NWChem-6.8.1-release.tar.gz
cd NWChem-6.8.1-release
cd src/tools
cp ga-5.6.5.tar.gz /path/to/NWCHEM/NWChem-6.8.1-release/src/tools ./
tar -zxvf ga-5.6.5.tar.gz
export NWCHEM_TOP=/path/to/NWCHEM/NWChem-6.8.1-release
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_INTERNALBLAS=y
cd ../
make nwchem_config
make FC=gfortran >& make.log
export PATH=/path/to/NWCHEM/NWChem-6.8.1-release/ bin/LINUX64:$PATH
#运行和验证
tar -xjf NWChem-6.8-release.revision-v6.8-47-gdf6c956-nonsrconly.2017-12-14.tar.bz2
#3 执行以下命令并行执行。
cd ./ NWChem-6.8/examples/qmd
mpirun --allow-run-as-root -np 96 nwchem 3carbo_dft.nw -v 2>&1 | tee NWChem_examples.log
#4 需要查看“NWChem_examples.log"日志中的“Total times cpu"数值，单位是“s"，数值越少性能越优。
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安装如下依赖：
项目
版本
下载地址
NWChem
6.8.1
https://codeload.github.com/NWChemgit/NWChem/tar.gz/6.8.1-release
GlobalArray
5.6.5
https://github-production-release-asset-2e65be.s3.amazonaws.com/82336637/b46aa458-3402-11e8-8eb5-fbba07996c3f?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=AKIAIWNJYAX4CSVEH53A%2F20200206%2Fus-east-1%2Fs3%2Faws4_request&X-Amz-Date=20200206T031500Z&X-Amz-Expires=300&X-Amz-Signature=2ac1b232f550f0e4fe5e7e5231c941832feec8eaf2d494f876fb77fc3fe9f9c1&X-Amz-SignedHeaders=host&actor_id=0&response-content-disposition=attachment%3B%20filename%3Dga-5.6.5.tar.gz&response-content-type=application%2Foctet-stream
测试算例
3carbo_dft
https://github-production-release-asset-2e65be.s3.amazonaws.com/111318191/56c6f288-e0d4-11e7-82ec-da05fff0a5bb?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=AKIAIWNJYAX4CSVEH53A%2F20200207%2Fus-east-1%2Fs3%2Faws4_request&X-Amz-Date=20200207T051257Z&X-Amz-Expires=300&X-Amz-Signature=5f55fd1d24f3025df2ae0014b70673d471015b8b61a3703225ddf79e84b45a28&X-Amz-SignedHeaders=host&actor_id=0&response-content-disposition=attachment%3B%20filename%3DNWChem-6.8-release.revision-v6.8-47-gdf6c956-nonsrconly.2017-12-14.tar.bz2&response-content-type=application%2Foctet-stream
#1 下载NWChem安装包“NWChem-6.8.1-release.tar.gz"。
wget https://codeload.github.com/NWChemgit/NWChem/tar.gz/6.8.1-release。
#2 下载GlobalArray安装包“ga-5.6.5.tar.gz"。
wget https://github-production-release-asset-2e65be.s3.amazonaws.com/82336637/b46aa458-3402-11e8-8eb5-fbba07996c3f?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=AKIAIWNJYAX4CSVEH53A%2F20200206%2Fus-east-1%2Fs3%2Faws4_request&X-Amz-Date=20200206T031500Z&X-Amz-Expires=300&X-Amz-Signature=2ac1b232f550f0e4fe5e7e5231c941832feec8eaf2d494f876fb77fc3fe9f9c1&X-Amz-SignedHeaders=host&actor_id=0&response-content-disposition=attachment%3B%20filename%3Dga-5.6.5.tar.gz&response-content-type=application%2Foctet-stream。
#3 下载NWChem算例包“NWChem-6.8-release.revision-v6.8-47-gdf6c956-nonsrconly.2017-12-14.tar.bz2"。
wget https://github-production-release-asset-2e65be.s3.amazonaws.com/111318191/56c6f288-e0d4-11e7-82ec-da05fff0a5bb?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=AKIAIWNJYAX4CSVEH53A%2F20200207%2Fus-east-1%2Fs3%2Faws4_request&X-Amz-Date=20200207T051257Z&X-Amz-Expires=300&X-Amz-Signature=5f55fd1d24f3025df2ae0014b70673d471015b8b61a3703225ddf79e84b45a28&X-Amz-SignedHeaders=host&actor_id=0&response-content-disposition=attachment%3B%20filename%3DNWChem-6.8-release.revision-v6.8-47-gdf6c956-nonsrconly.2017-12-14.tar.bz2&response-content-type=application%2Foctet-stream。
#4 使用SFTP工具将NWChem安装包、算例包和GlobalArray安装包上传至服务器“/path/to/NWCHEM"目录。
#编译和安装
export PATH=/path/to/GNU/bin:$PATH
export LD_LIBRARY_PATH=/path/to/GNU/lib64:$LD_LIBRARY_PATH
export PATH=/path/to/OPENMPI/bin:$PATH
export LD_LIBRARY_PATH=/path/to/OPENMPI/lib:$LD_LIBRARY_PATH
cd /path/to/NWCHEM && tar -zxvf NWChem-6.8.1-release.tar.gz
cd NWChem-6.8.1-release
cd src/tools
cp ga-5.6.5.tar.gz /path/to/NWCHEM/NWChem-6.8.1-release/src/tools ./
tar -zxvf ga-5.6.5.tar.gz
export NWCHEM_TOP=/path/to/NWCHEM/NWChem-6.8.1-release
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_INTERNALBLAS=y
cd ../
make nwchem_config
make FC=gfortran >& make.log
export PATH=/path/to/NWCHEM/NWChem-6.8.1-release/ bin/LINUX64:$PATH
#运行和验证
tar -xjf NWChem-6.8-release.revision-v6.8-47-gdf6c956-nonsrconly.2017-12-14.tar.bz2
#3 执行以下命令并行执行。
cd ./ NWChem-6.8/examples/qmd
mpirun --allow-run-as-root -np 96 nwchem 3carbo_dft.nw -v 2>&1 | tee NWChem_examples.log
#4 需要查看“NWChem_examples.log"日志中的“Total times cpu"数值，单位是“s"，数值越少性能越优。