[gmx-developers] Branches w/working OpenCL support

[Mark Abraham]

Hi Mirco,

Thanks very much for the report. The issue with free() was simply me
forgetting to commit matching changes to the code. Roland's fixed some MSVC
issues, and the gmx_wham #include issue is also merged. The one thing we
don't have the ability to test locally is a run with two domains, each on
separate AMD GPU (because we only have one, so far!) so if you have been /
are able to test that case, that would be very welcome.
https://gerrit.gromacs.org/#/c/4314/ is based on all the fixes so far.

Thanks!

Mark

On Fri, Jun 19, 2015 at 11:10 AM Mirco Wahab <
mirco.wahab at chemie.tu-freiberg.de> wrote:

> > Probably not. From the last version (refs/changes/14/4314/26),
> > it appears mdrun would try to detect CPU capabilities at this point:
>
> I did a debug run w/VS2013. The segfault is in
> ocl_pfree(void * h_ptr) called in nbnxn_atomdata_init():
>
> stack trace:
>
>  >      msvcr120d.dll!_free_dbg_nolock(void * pUserData, int nBlockUse)
> Line 1303       C++
>         msvcr120d.dll!_free_dbg(void * pUserData, int nBlockUse) Line
> 1265      C++
>         msvcr120d.dll!free(void * pUserData) Line 50    C++
>         gmx.exe!ocl_pfree(void * h_ptr) Line 203        C++
>         gmx.exe!nbnxn_atomdata_init(_iobuf * fp, nbnxn_atomdata_t * nbat,
> int
> nb_kernel_type, int enbnxninitcombrule, int ntype, const float * nbfp,
> int n_energygroups, int nout, void (void * *, unsigned __int64) * alloc,
> void (void *) * free) Line 701  C
>         gmx.exe!init_nb_verlet(_iobuf * fp, nonbonded_verlet_t * *
> nb_verlet,
> int bFEP_NonBonded, const t_inputrec * ir, const t_forcerec * fr, const
> t_commrec * cr, const char * nbpu_opt) Line 2288        C++
>         gmx.exe!init_forcerec(_iobuf * fp, output_env * const oenv,
> t_forcerec * fr, t_fcdata * fcd, const t_inputrec * ir, const gmx_mtop_t
> * mtop, const t_commrec * cr, float[3] * box, const char * tabfn, const
> char * tabafn, const char * tabpfn, const char * tabbfn, const char *
> nbpu_opt, int bNoSolvOpt, float print_force) Line 3238  C++
>         gmx.exe!mdrunner(gmx_hw_opt_t * hw_opt, _iobuf * fplog, t_commrec *
> cr, int nfile, const t_filenm * fnm, output_env * const oenv, int
> bVerbose, int bCompact, int nstglobalcomm, int * ddxyz, int
> dd_node_order, float rdd, float rconstr, const char * dddlb_opt, float
> dlb_scale, const char * ddcsx, const char * ddcsy, const char * ddcsz,
> const char * nbpu_opt, int nstlist_cmdline, __int64 nsteps_cmdline, int
> nstepout, int resetstep, int nmultisim, int repl_ex_nst, int
> repl_ex_nex, int repl_ex_seed, float pforce, float cpt_period, float
> max_hours, int imdport, unsigned long Flags) Line 1130  C++
>         gmx.exe!gmx_mdrun(int argc, char * * argv) Line 542     C++
>         gmx.exe!`anonymous namespace'::NoNiceModule::run(int argc, char * *
> argv) Line 157  C++
>         gmx.exe!gmx::CommandLineModuleManager::run(int argc, char * * argv)
> Line 554        C++
>         gmx.exe!main(int argc, char * * argv) Line 60   C++
>         [External Code]
>
> Regards
>
> M.
>
>
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