[gmx-users] About compiling GROMACS by intel compiler

[howie TU]

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



*cmake .. -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icc -DGMX_GPU=ON
-DGMX_MPI=ON -DGMX_SIMD=AVX2_256
-DCMAKE_INSTALL_PREFIX=/global/home/users/howietu/grmcs
-DCUDA_TOOLKIT_ROOT_DIR=/global/software/sl-6.x86_64/modules/langs/cuda/7.5.18/
-DGPU_DEPLOYMENT_KIT_ROOT_DIR=/usr -DGMX_BUILD_OWN_FFTW=ON*
 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!

Bests,
Howard Tu