安装MPI configure 配置

最新推荐文章于 2024-06-29 16:48:49 发布

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本文详细介绍了使用./configure命令进行abinit与espresso安装时的参数选择及其含义，并通过示例展示了如何启用MPI支持、指定DFT支持类型等操作。同时，文中针对运行时出现的error while loading shared libraries: libmpi_f90.so.0错误提供了排查方法，解释了如何检查并修正环境变量设置以确保所需库的存在。

   I was always confused with the parameters used in ./configure command. I did not know how to find the exact meaning of these parameters. Yesterday, I finally found the secrete: --help.
    After typing ./configure --help in the root directory of abinit and espresso, I got a list of parameters with a brief explanation.

Abinit installation
./abinit下的文件不要解压
./configure --enable-mpi --enable-mpi-io --with-mpi-prefix=/usr/mpi/intel/openmpi-1.4.3-qlc  --with-dft-flavor="libxc"   >log 2>&1 &
make
  --enable-mpi            Enable MPI support (default: None)
  --enable-mpi-io         Enable MPI I/O (default: None)
  --with-dft-flavor       Kind of DFT support to activate (default:
                          atompaw+bigdft+libxc+wannier90)

运行时显示error while loading shared libraries: libmpi_f90.so.0怎么办？
表明程序运行时找不到所需要的链接库libmpi_f90.so.0，请查看自己的环境变量设置：env | grep LD，正常的输出应该类似：
LD_LIBRARY_PATH=/opt/intel/Compiler/11.1/064/lib/intel64:/opt/intel/Compiler/11.1/064/mkl/lib/em64t:/opt/intel/Compiler/11.1/064/lib/intel64:/opt/intel/Compiler/11.1/064/mkl/lib/em64t:/opt/lsf/6.0/linux2.6-glibc2.3-amd64/lib:/usr/mpi/intel/openmpi-1.4.1/lib64
libmpi_f90.so.0所在的目录为/usr/mpi/intel/openmpi-1.4.1/lib64

espresso installation
 ./install/configure MPIF90=/usr/mpi/intel/openmpi-1.4.3-qlc/bin/mpif90 >log 2>&1 &
make all