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lindlar0078

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[资源] 在Cluters上编译并行版Abinit 6.10.3 MPI-64

第一次编译软件并行版Abinit 6.10.3总出错，后来费了许多周折，终于编译通过，与大家分享，也请高手指教。

我是在Cluter上编译的，所需要的gfortran和openmpi系统都已经安装好，具体方法如下：

1、设置好$MPI和$LD-LIBRARY-PATH的环境变量，以下供参考：
#openmpi-1.4.3-intel
export MPI_ROOT=/usr/local/openmpi-1.4.3-intel/
export PATH=/usr/local/openmpi-1.4.3-intel/bin:$PATH
export LD_LIBRARY_PATH=/usr/local/openmpi-1.4.3-intel/lib:$LD_LIBRARY_PATH

2、./congfigure命令行如下：
./configure --prefix=/usr/local/abinit6.10.3 --exec-prefix=/usr/local/abinit6.10.3 --enable-mpi=yes --enable-mpi-io=yes --enable-vdwxc=yes FC=mpif90

3、make mj4

4、make install

简单测试后的log文件显示：

.Version 6.10.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel12.0 computer)

=== Build Information ===
  Version    : 6.10.3
  Build target  : x86_64_linux_intel12.0
  Build date : 20111222

=== Compiler Suite ===
  C compiler    : gnu4.3
  CFLAGS          :  -g -O2 -mtune=native -march=native -mfpmath=sse
  C++ compiler    : gnu4.3
  CXXFLAGS       :  -g -O2 -mtune=native -march=native -mfpmath=sse
  Fortran compiler : intel12.0
  FCFLAGS       :  -g -extend-source -vec-report0 -noaltparam -nofpscomp
  FC_LDFLAGS    : -static-intel -static-libgcc

=== Optimizations ===
  Debug level       : basic
  Optimization level : standard
  Architecture    : amd_opteron

=== MPI ===
  Parallel build : yes
  Parallel I/O : yes
  Time tracing : no
  GPU support : no

=== Connectors / Fallbacks ===
  Connectors on : yes
  Fallbacks on  : yes
  DFT flavor : libxc-fallback+atompaw-fallback+bigdft-fallback+wannier90-fallback
  FFT flavor : none
  LINALG flavor : netlib-fallback
  MATH flavor : none
  TIMER flavor  : abinit
  TRIO flavor : netcdf-fallback+etsf_io-fallback

=== Experimental features ===
  Bindings          : no
  Exports          : no
  GW double-precision : no

[ Last edited by lindlar0078 on 2012-1-2 at 13:26 ]

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