<div dir="ltr">Hi Mirco,<div><br></div><div>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. <a href="https://gerrit.gromacs.org/#/c/4314/">https://gerrit.gromacs.org/#/c/4314/</a> is based on all the fixes so far.</div><div><br></div><div>Thanks!</div><div><br></div><div>Mark</div></div><br><div class="gmail_quote"><div dir="ltr">On Fri, Jun 19, 2015 at 11:10 AM Mirco Wahab <<a href="mailto:mirco.wahab@chemie.tu-freiberg.de">mirco.wahab@chemie.tu-freiberg.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">> Probably not. From the last version (refs/changes/14/4314/26),<br>
> it appears mdrun would try to detect CPU capabilities at this point:<br>
<br>
I did a debug run w/VS2013. The segfault is in<br>
ocl_pfree(void * h_ptr) called in nbnxn_atomdata_init():<br>
<br>
stack trace:<br>
<br>
> msvcr120d.dll!_free_dbg_nolock(void * pUserData, int nBlockUse)<br>
Line 1303 C++<br>
msvcr120d.dll!_free_dbg(void * pUserData, int nBlockUse) Line 1265 C++<br>
msvcr120d.dll!free(void * pUserData) Line 50 C++<br>
gmx.exe!ocl_pfree(void * h_ptr) Line 203 C++<br>
gmx.exe!nbnxn_atomdata_init(_iobuf * fp, nbnxn_atomdata_t * nbat, int<br>
nb_kernel_type, int enbnxninitcombrule, int ntype, const float * nbfp,<br>
int n_energygroups, int nout, void (void * *, unsigned __int64) * alloc,<br>
void (void *) * free) Line 701 C<br>
gmx.exe!init_nb_verlet(_iobuf * fp, nonbonded_verlet_t * * nb_verlet,<br>
int bFEP_NonBonded, const t_inputrec * ir, const t_forcerec * fr, const<br>
t_commrec * cr, const char * nbpu_opt) Line 2288 C++<br>
gmx.exe!init_forcerec(_iobuf * fp, output_env * const oenv,<br>
t_forcerec * fr, t_fcdata * fcd, const t_inputrec * ir, const gmx_mtop_t<br>
* mtop, const t_commrec * cr, float[3] * box, const char * tabfn, const<br>
char * tabafn, const char * tabpfn, const char * tabbfn, const char *<br>
nbpu_opt, int bNoSolvOpt, float print_force) Line 3238 C++<br>
gmx.exe!mdrunner(gmx_hw_opt_t * hw_opt, _iobuf * fplog, t_commrec *<br>
cr, int nfile, const t_filenm * fnm, output_env * const oenv, int<br>
bVerbose, int bCompact, int nstglobalcomm, int * ddxyz, int<br>
dd_node_order, float rdd, float rconstr, const char * dddlb_opt, float<br>
dlb_scale, const char * ddcsx, const char * ddcsy, const char * ddcsz,<br>
const char * nbpu_opt, int nstlist_cmdline, __int64 nsteps_cmdline, int<br>
nstepout, int resetstep, int nmultisim, int repl_ex_nst, int<br>
repl_ex_nex, int repl_ex_seed, float pforce, float cpt_period, float<br>
max_hours, int imdport, unsigned long Flags) Line 1130 C++<br>
gmx.exe!gmx_mdrun(int argc, char * * argv) Line 542 C++<br>
gmx.exe!`anonymous namespace'::NoNiceModule::run(int argc, char * *<br>
argv) Line 157 C++<br>
gmx.exe!gmx::CommandLineModuleManager::run(int argc, char * * argv)<br>
Line 554 C++<br>
gmx.exe!main(int argc, char * * argv) Line 60 C++<br>
[External Code]<br>
<br>
Regards<br>
<br>
M.<br>
<br>
<br>
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