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

[Schulz, Roland]

Hi,

It needs to be on its own line prior to the void.
What will be in next version of GROMACS (2019.6 and 2020.1) is:
https://gerrit.gromacs.org/c/gromacs/+/15218/4/src/gromacs/pulling/pullutil.cpp

You don't need the #ifdef/#endif if you only care about compiling with ICC.

Roland

> -----Original Message-----
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se
> <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of
> Cardenas, Alfredo E
> Sent: Friday, January 10, 2020 12:00 PM
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: [gmx-users] Need help with installation of Gromacs-2019.3 with
> Intell compilers
> 
> 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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