#include "pme.h"
#include "mdatoms.h"
#include "qmmm.h"
-#include "mpelogging.h"
#include "domdec.h"
#include "partdec.h"
#include "topsort.h"
{
wallcycle_start(wcycle,ewcSTEP);
- GMX_MPE_LOG(ev_timestep1);
-
bLastStep = (step_rel == ir->nsteps);
t = t0 + step*ir->delta_t;
}
clear_mat(force_vir);
- GMX_MPE_LOG(ev_timestep2);
/* We write a checkpoint at this MD step when:
* either when we signalled through gs (in OpenMM NS works different),
* the update.
* for RerunMD t is read from input trajectory
*/
- GMX_MPE_LOG(ev_output_start);
-
mdof_flags = 0;
if (do_per_step(step,ir->nstxout))
{
}
wallcycle_stop(wcycle,ewcTRAJ);
}
- GMX_MPE_LOG(ev_output_finish);
-
/* Determine the wallclock run time up till now */
run_time = gmx_gettime() - (double)runtime->real;