[gmx-users] About compiling GROMACS by intel compiler

howie TU tusrling at gmail.com
Thu Mar 24 22:13:53 CET 2016

Dear Gromacs user,
    I am trying to compile Gromacs using icc; the corresponding cmake
command is shown in the following:

 I passed the configuration step. However, when I try to "make", I got
error, saying that:

*    math.h error "This Intel is for use with only the Intel compilers!"*
*  It looks that gromacs a*utomatically use gcc to compile fftw, which then
conflict with the icc compiler.
   How could I use icc to compile fftw, or how could I solve this problem?

  ( I tried to use the fftw package installed in the cluster; however, that
fftw package is not compiled with SIMD support. )..

Thanks for your help!

Howard Tu

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