并行编译有几个关键：

1. 必须让并行编译器比如openmpi与所用的FORTRAN/C编译器一致；比如，ubuntu下，通过软件中心安装openmpi，其默认的FORTRAN/C编译器是GFORTRAN/GCC，而不是INTEL的ifort/icc，因此，如果后面需要使用intel编译器，必须卸载openmpi，改用手工方式重新编译openmpi, 即：

shell$ ./configure CC=icc CXX=icpc F77=ifort FC=ifort ...
shell$ make all install

Note that you can include additional parameters to configure, implied by the "..." clause in the example above.

In particular, 4 switches on the configure command line are used to specify the compiler suite:

CC: Specifies the C compiler
CXX: Specifies the C++ compiler
F77: Specifies the Fortran 77 compiler
FC: Specifies the Fortran 90 compiler

 

2. Espresso配置(./confogure)完成后，查看make.sys，确保并行编译器，所选的FORTRAN/C编译器一致。否则，可用如下命令指定：

shell$ ./configure CC=icc CXX=icpc F77=ifort FC=ifort ... 
shell$ make all