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下的檔案不要解壓
./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)
運作時顯示error while loading shared libraries: libmpi_f90.so.0怎麼辦?
表明程式運作時找不到所需要的連結庫libmpi_f90.so.0,請檢視自己的環境變量設定:env | grep LD,正常的輸出應該類似:
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所在的目錄為/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