#include "gmx_ga2la.h"
#include "xvgr.h"
#include "gmxfio.h"
-#include "mpelogging.h"
#include "groupcoord.h"
#include "pull_rotation.h"
#include "gmx_sort.h"
er=rot->enfrot;
- GMX_MPE_LOG(ev_add_rot_forces_start);
-
/* Loop over enforced rotation groups (usually 1, though)
* Apply the forces from rotation potentials */
for (g=0; g<rot->ngrp; g++)
PRINT_POT_TAU
- GMX_MPE_LOG(ev_add_rot_forces_finish);
-
return Vrot;
}
rvec_add(sum_n2, innersumvec, sum_n2);
- GMX_MPE_LOG(ev_inner_loop_finish);
-
/* Calculate the torque: */
if (bOutstepRot)
{
erg=rotg->enfrotgrp;
- GMX_MPE_LOG(ev_get_firstlast_start);
-
/* Find the first atom that needs to enter the calculation for each slab */
n = erg->slab_first; /* slab */
i = 0; /* start with the first atom */
/* Proceed to the next slab */
n--;
} while (n >= erg->slab_first);
-
- GMX_MPE_LOG(ev_get_firstlast_finish);
}
erg->slab_torque_v[l] = 0.0;
/* Call the rotational forces kernel */
- GMX_MPE_LOG(ev_flexll_start);
if (rotg->eType == erotgFLEX || rotg->eType == erotgFLEXT)
erg->V = do_flex_lowlevel(rotg, sigma, x, bOutstepRot, bOutstepSlab, box, cr);
else if (rotg->eType == erotgFLEX2 || rotg->eType == erotgFLEX2T)
erg->V = do_flex2_lowlevel(rotg, sigma, x, bOutstepRot, bOutstepSlab, box, cr);
else
gmx_fatal(FARGS, "Unknown flexible rotation type");
- GMX_MPE_LOG(ev_flexll_finish);
/* Determine angle by RMSD fit to the reference - Let's hope this */
/* only happens once in a while, since this is not parallelized! */
/**************************************************************************/
/* Done communicating, we can start to count cycles now ... */
wallcycle_start(wcycle, ewcROT);
- GMX_MPE_LOG(ev_rotcycles_start);
#ifdef TAKETIME
t0 = MPI_Wtime();
cycles_rot = wallcycle_stop(wcycle,ewcROT);
if (DOMAINDECOMP(cr) && wcycle)
dd_cycles_add(cr->dd,cycles_rot,ddCyclF);
- GMX_MPE_LOG(ev_rotcycles_finish);
}