[gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers

Cardenas, Alfredo E alfredo at ices.utexas.edu
Fri Jan 10 21:00:49 CET 2020


Hi Roland and others gmx-users,
I am also getting a similar compilation error regarding pullutil.cpp:

icpc: error #10106: Fatal error in /opt/intel/compilers_and_libraries_2019.5.281/linux/bin/intel64/mcpcom, terminated by floating point exception
compilation aborted for /home1/01247/alfredo/Software/gromacs-2019.4/src/gromacs/pulling/pullutil.cpp (code 1)
make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/pulling/pullutil.cpp.o] Error 1
make[2]: *** Waiting for unfinished jobs....
make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
make: *** [all] Error 2

using optimization for AVX512. I saw this post where you suggested a work-around adding "#pragma intel optimization_level 2" in front of pull_calc_coms. I see the line in pullutil.cpp:

void pull_calc_coms(const t_commrec *cr,
                    pull_t *pull,
                    const t_mdatoms *md,
                    t_pbc *pbc,
                    double t,
                    const rvec x[], rvec *xp)
{

I tried putting the pragma before void and it gave me a bunch of errors. Where exactly should it be added?
Thanks,

Alfredo


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