[gmx-users] compile with intel compiler

[Harry Mark Greenblatt]

BS”D

Dear All,

 I would like to compile Gromacs 2020 with an intel compiler;  I set the following:

-DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DGMX_MPI=on  -DGMX_BUILD_OWN_FFTW=OFF -DGMX_FFT_LIBRARY=mkl -DMKL_LIBRARIES=$MKLROOT/lib/intel64 -DMKL_INCLUDE_DIR=$MKLROOT/include

Despite the fact that I have told it to use the Intel C++ compile is (which it finds), it still looks and finds the system g++, which, of course is quite old.  If I have given it the name of a C++ compiler, why is it looking for g++?



Thanks

Harry



--------------------------------------------------------------------
Harry M. Greenblatt
Associate Staff Scientist
Dept of Structural Biology           harry.greenblatt at weizmann.ac.il<mailto:harry.greenblatt at weizmann.ac.il>
Weizmann Institute of Science        Phone:  972-8-934-6340
234 Herzl St.                        Facsimile:   972-8-934-3361
Rehovot, 7610001
Israel