软件版本主要参考，算盘上的Makefile
环境centos6.5，软件版本gcc-4.4.7,libXC-3.0.0,gsl-2.0,openmpi-1.10.3,fftw-3.3.3 scalapack-2,octopus-7.1
gcc使用系统默认的gcc-4.4.7,其他软件分别编译
直接参考组里使用的软件版本，组里使用gcc-4.4.7,libXC-3.0.0,gsl-2.0,openmpi-1.10.3(这个是我之前编译过，没看组里使用的那个版本),openfftw-3.3.3(因为我之前编译过3.3.3，组里使用3.3.7，不编译3.3.7了，应该都可以) scalapack-2,octopus-7.1
centos7也会遇到centos7 gun 编译octopus-4.1.2遇到问题和解决方案
下载
wget ftp://ftp.gnu.org/gnu/gsl/gsl-2.0.tar.gz
wget http://www.tddft.org/programs/octopus/down.php?file=libxc/3.0.0/libxc-3.0.0.tar.gz
wget https://download.open-mpi.org/release/open-mpi/v1.10/openmpi-1.10.3.tar.gz
wget http://www.netlib.org/scalapack/scalapack_installer.tgz
wget ftp://ftp.fftw.org/pub/fftw/fftw-3.3.3.tar.gz
wget http://www.tddft.org/programs/octopus/down.php?file=7.1/octopus-7.1.tar.gz
libXC-3.0.0
同centos6.5 gcc Openmpi 编译octopus-4.1.2
gsl-2.0
同centos6.5 gcc Openmpi 编译octopus-4.1.2
openmpi-1.10.3
同centos6.5 gcc Openmpi 编译octopus-4.1.2
fftw-3.3.3
同centos6.5 gcc Openmpi 编译octopus-4.1.2
scalapack或MKL
scalapack:同centos6.5 gcc Openmpi 编译octopus-4.1.2
或MKL
source /opt/software/intel/mkl/bin/mklvars.sh intel64
使用-with-blas="-lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blas95_lp64"
安装完上述软件后记得分别输入下列命令
export LD_LIBRARY_PATH=/home/cndaqiang/soft/libxc-3.0.0/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/gsl-2.0/lib:$LD_LIBRARY_PATH
export PATH=/home/cndaqiang/soft/gsl-2.0/bin:$PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/openmpi-1.10.3/lib:$LD_LIBRARY_PATH
export PATH=/home/cndaqiang/soft/openmpi-1.10.3/bin:$PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/fftw-3.3.3/lib:$LD_LIBRARY_PATH
export PATH=/home/cndaqiang/soft/fftw-3.3.3/bin:$PATH
octopus-7.1
octopus-7.1和4.1.2的configure的fftw参数有些不同
./configure --prefix=/home/cndaqiang/soft/octopus-7.1 --with-blas='-L/home/cndaqiang/soft/scalapack/lib -lrefblas' --with-lapack='-L/home/cndaqiang/soft/scalapack/lib -ltmg -lreflapack' --with-scalapack='-L/home/cndaqiang/soft/scalapack/lib -lscalapack' --with-libxc-prefix=/home/cndaqiang/soft/libxc-3.0.0 --with-gsl-prefix=/home/cndaqiang/soft/gsl-2.0 --with-fftw-prefix=/home/cndaqiang/soft/fftw-3.3.3 --enable-mpi
若使用MKL,将--with-blas='-L/home/cndaqiang/soft/scalapack/lib -lrefblas' --with-lapack='-L/home/cndaqiang/soft/scalapack/lib -ltmg -lreflapack' --with-scalapack='-L/home/cndaqiang/soft/scalapack/lib -lscalapack' 替换为-with-blas="-lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blas95_lp64"
测试
- 在编译目录
make check - 计算测试,执行程序为
EXEC=/home/cndaqiang/soft/octopus-7.1/bin/octopus暂未进行计算测试
备注
每次运行octopus需执行下列命令，即在交作业脚本中加入以下内容，或者添加到.bashrc
export LD_LIBRARY_PATH=/home/cndaqiang/soft/libxc-3.0.0/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/gsl-2.0/lib:$LD_LIBRARY_PATH
export PATH=/home/cndaqiang/soft/gsl-2.0/bin:$PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/openmpi-1.10.3/lib:$LD_LIBRARY_PATH
export PATH=/home/cndaqiang/soft/openmpi-1.10.3/bin:$PATH
export LD_LIBRARY_PATH=/home/cndaqiang/soft/fftw-3.3.3/lib:$LD_LIBRARY_PATH
export PATH=/home/cndaqiang/soft/fftw-3.3.3/bin:$PATH
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