[gmx-users] About compiling GROMACS by intel compiler
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:
*cmake .. -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icc -DGMX_GPU=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!
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