#include "domdec.h"
#include "partdec.h"
#include "qmmm.h"
-#include "mpelogging.h"
void ns(FILE *fp,
char *ptr;
int nsearch;
- GMX_MPE_LOG(ev_ns_start);
+
if (!fr->ns.nblist_initialized)
{
init_neighbor_list(fp, fr, md->homenr);
*/
if (fr->ns.dump_nl > 0)
dump_nblist(fp,cr,fr,fr->ns.dump_nl);
-
- GMX_MPE_LOG(ev_ns_finish);
}
void do_force_lowlevel(FILE *fplog, gmx_large_int_t step,
#define PRINT_SEPDVDL(s,v,dvdl) if (bSepDVDL) fprintf(fplog,sepdvdlformat,s,v,dvdl);
- GMX_MPE_LOG(ev_force_start);
+
set_pbc(&pbc,fr->ePBC,box);
/* Reset box */
}
/* Call the short range functions all in one go. */
- GMX_MPE_LOG(ev_do_fnbf_start);
dvdlambda = 0;
PRINT_SEPDVDL("VdW and Coulomb SR particle-p.",Vsr,dvdlambda);
debug_gmx();
- GMX_MPE_LOG(ev_do_fnbf_finish);
-
if (debug)
{
pr_rvecs(debug,0,"fshift after SR",fr->fshift,SHIFTS);
if (flags & GMX_FORCE_BONDED)
{
- GMX_MPE_LOG(ev_calc_bonds_start);
calc_bonds(fplog,cr->ms,
idef,x,hist,f,fr,&pbc,graph,enerd,nrnb,lambda,md,fcd,
DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, atype, born,
destroy_enerdata(&ed_lam);
}
debug_gmx();
- GMX_MPE_LOG(ev_calc_bonds_finish);
}
where();
pr_rvecs(debug,0,"fshift after bondeds",fr->fshift,SHIFTS);
}
- GMX_MPE_LOG(ev_force_finish);
-
}
void init_enerdata(int ngener,int n_flambda,gmx_enerdata_t *enerd)