Nwchem-6.8.1
下载nwchem-6.8.1-release.tar.gz
tar -zxvf nwchem-6.8.1-release.tar.gz
cd nwchem-6.8.1-release/src
vi setenv.sh
粘贴下面代码，根据你的系统环境变量调整"
#!/bin/bash -l
module load gold/compiler/intel/ps2019
export NWCHEM_TOP=/share/apps/nwchem/nwchem-6.8.1-release
export NWCHEM_MODULES=all
export NWCHEM_TARGET=LINUX64
export USE_MPI=1
export USE_OPENMP=1
export ARMCI_NETWORK=MPI-TS
# NB: if the math libs size is 4 we do the 64_to_32 trick to rename the functions from "dxxxx_" to "yxxx_"
# because the NWChem integer size depends on the computer (32- or 64-bit) rather than hard declaration
# NB: lp for 32-bit libraries, while no need of 64_to_32 if we link against ilp64 libs (then we need XXXX_SIZE=8 but MA may fail in ChemShell so do not try)
export BLAS_SIZE=8
export LAPACK_SIZE=8
export SCALAPACK_SIZE=8
export HAVE_SCALAPACK=1
# here will be always absolute path as generated by ChemShell (on some systems there are no symlinks)
MKL_LIBS_DIR=/share/opt/intel/ps2019/compilers_and_libraries_2019.1.144/linux/mkl/lib/intel64_lin
MKL_INCL_DIR=/share/opt/intel/ps2019/compilers_and_libraries_2019.1.144/linux/mkl/include
export SCALAPACK="-I$MKL_INCL_DIR -L$MKL_LIBS_DIR -lmkl_intel_ilp64 -lmkl_core -lmkl_intel_thread -lmkl_blacs_intelmpi_ilp64 -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -mkl=parallel"
export BLAS_LIB="-I$MKL_INCL_DIR -L$MKL_LIBS_DIR -lmkl_intel_ilp64 -lmkl_core -lmkl_intel_thread -lpthread -lm -mkl=parallel"
export LAPACK_LIB="-I$MKL_INCL_DIR -L$MKL_LIBS_DIR -lmkl_intel_ilp64 -lmkl_core -lmkl_intel_thread -lpthread -lm -mkl=parallel"
export BLASOPT="$BLAS_LIB"
export USE_64TO64=y
export FC="ifort -fPIC "
export CC="icc -fPIC "
"
chmod +x setenv.sh
source setenv.sh
cd $NWCHEM_TOP/src
make nwchem_config
make 64_to_32
安装chemshell
module load gold/compiler/intel/ps2018
下载chemshell, 需要注册邮箱
tar -zxvf chemsh-py-19.0.4.tar.gz
cd chemsh-py-19.0.4
vi setup
将“
command += ' -DBLAS_DIR:PATH='+args.blas
command += ' -DLAPACK_DIR:PATH='+args.lapack
command += ' -DFFTW_DIR:PATH='+args.fftw
command += ' -DFFTW_INCLUDE_PATH:PATH='+args.fftw_include
# ScaLAPACK
if args.scalapack:
try:
command += ' -DScaLAPACK_DIR:PATH='+args.scalapack
except:
command += ' -DScaLAPACK_DIR:PATH='+args.mkl
if args.scalapack_flags:
command += ' -DScaLAPACK_FLAGS:STRING='+'"'+args.scalapack_flags+'"'
command += ' -DMKL='+args.mkl
command += ' -DMKL_FLAGS:STRING='+'"'+args.mkl_flags+'"'
”修改为“
command += ' -DBLAS_DIR:PATH='+'/share/apps/intel/ps2018/compilers_and_libraries_2018.0.128/linux/mkl/lib/intel64'
command += ' -DLAPACK_DIR:PATH='+'/share/apps/intel/ps2018/compilers_and_libraries_2018.0.128/linux/mkl/lib/intel64'
command += ' -DFFTW_DIR:PATH='+args.fftw
command += ' -DFFTW_INCLUDE_PATH:PATH='+'/share/apps/intel/ps2018/compilers_and_libraries_2018.0.128/linux/mkl/include/fftw'
# ScaLAPACK
if args.scalapack:
try:
command += ' -DScaLAPACK_DIR:PATH='+'/share/apps/intel/ps2018/compilers_and_libraries_2018.0.128/linux/mkl/lib/intel64'
except:
command += ' -DScaLAPACK_DIR:PATH='+'/share/apps/intel/ps2018/compilers_and_libraries_2018.0.128/linux/mkl/lib/intel64'
if args.scalapack_flags:
command += ' -DScaLAPACK_FLAGS:STRING='+'"'+args.scalapack_flags+'"'
command += ' -DMKL='+'/share/apps/intel/ps2018/compilers_and_libraries_2018.0.128/linux/mkl/lib/intel64'
command += ' -DMKL_FLAGS:STRING='+'"'+args.mkl_flags+'"'
”
vi ./chemsh/utils/platforms/ubuntu.py
将“
elif args.__CHEMSH_ARCH == 'intel':
args.mkl = args.blas = args.lapack = '/opt/intel/mkl/lib/intel64'
”修改为“
elif args.__CHEMSH_ARCH == 'intel':
args.mkl = args.blas = args.lapack = '/share/apps/intel/ps2018/compilers_and_libraries_2018.0.128/linux/mkl/lib/intel64'
”
然后
./setup --mpi --fc mpiifort --cc mpiicc --cpc mpiicpc --nwchem /share/apps/nwchem/nwchem-6.8.1-release --with-ga=/share/apps/nwchem/nwchem-6.8.1-release/src/tools/install
to 英豪：
我把安装chemshell要用到的软件包都放在：/share/home/jiafanhao/software/chemshell_packs
第一步：在/share/apps 安装cmake
chmod +x cmake-3.16.0-Linux-x86_64.sh
./cmake-3.16.0-Linux-x86_64.sh
cd cmake-3.16.0-Linux-x86_64/bin
export PATH="/share/apps/cmake-3.16.0-Linux-x86_64/bin:$PATH"
第二部:
module load gold/anaconda/anaconda3_64
module load gold/compiler/intel/ps2018
第三步：在/share/apps 安装chemshell
tar -zxvf chemsh-py-19.0.4.tar.gz
cd chemsh-py-19.0.4
cp /share/home/jiafanhao/software/chemshell_packs/setup ./
cp /share/home/jiafanhao/software/chemshell_packs/ubuntu.py ./chemsh/utils/platforms/
./setup --mpi --fc mpiifort --cc mpiicc --cpc mpiicpc --nwchem /share/apps/nwchem/nwchem-6.8.1-release