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Merge branch 'develop' into thermo-refactor-plus-yaml

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This commit is contained in:
Axel Kohlmeyer
2022-03-19 21:55:18 -04:00
parent d539dcd8d4 649e8a27b3
commit 45d246b9c5
709 changed files with 13562 additions and 15577 deletions
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53
src/finish.cpp
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@ -63,7 +63,7 @@ Finish::Finish(LAMMPS *lmp) : Pointers(lmp) {}
void Finish::end(int flag)
{
int i,m,nneigh,nneighfull;
int i,nneigh,nneighfull;
int histo[10];
int minflag,prdflag,tadflag,hyperflag;
int timeflag,fftflag,histoflag,neighflag;
@ -436,6 +436,7 @@ void Finish::end(int flag)
time3d,fraction,flop3,flop1);
}
nneigh = nneighfull = 0;
if (histoflag) {
std::string mesg = "\n";
tmp = atom->nlocal;
@ -456,27 +457,8 @@ void Finish::end(int flag)
mesg += "\n";
}
// find a non-skip neighbor list containing half pairwise interactions
// count neighbors in that list for stats purposes
// allow it to be Kokkos neigh list as well
for (m = 0; m < neighbor->old_nrequest; m++)
if (neighbor->old_requests[m]->half &&
neighbor->old_requests[m]->skip == 0 &&
neighbor->lists[m] && neighbor->lists[m]->numneigh) break;
nneigh = 0;
if (m < neighbor->old_nrequest) {
if (!neighbor->lists[m]->kokkos) {
int inum = neighbor->lists[m]->inum;
int *ilist = neighbor->lists[m]->ilist;
int *numneigh = neighbor->lists[m]->numneigh;
for (i = 0; i < inum; i++)
nneigh += numneigh[ilist[i]];
} else if (lmp->kokkos) nneigh = lmp->kokkos->neigh_count(m);
}
tmp = nneigh;
tmp = nneigh = neighbor->get_nneigh_half();
if (tmp < 0.0) tmp = 0.0;
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
mesg += fmt::format("Neighs: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
@ -485,33 +467,14 @@ void Finish::end(int flag)
mesg += "\n";
}
// find a non-skip neighbor list containing full pairwise interactions
// count neighbors in that list for stats purposes
// allow it to be Kokkos neigh list as well
for (m = 0; m < neighbor->old_nrequest; m++)
if (neighbor->old_requests[m]->full &&
neighbor->old_requests[m]->skip == 0) break;
nneighfull = 0;
if (m < neighbor->old_nrequest) {
if (!neighbor->lists[m]->kokkos && neighbor->lists[m]->numneigh) {
int inum = neighbor->lists[m]->inum;
int *ilist = neighbor->lists[m]->ilist;
int *numneigh = neighbor->lists[m]->numneigh;
for (i = 0; i < inum; i++)
nneighfull += numneigh[ilist[i]];
} else if (lmp->kokkos)
nneighfull = lmp->kokkos->neigh_count(m);
tmp = nneighfull;
tmp = nneighfull = neighbor->get_nneigh_full();
if (tmp >= 0.0) {
stats(1,&tmp,&ave,&max,&min,10,histo);
if (me == 0) {
mesg += fmt::format("FullNghs: {:11.6} ave {:11.6g} max {:11.6g} min\n",ave,max,min);
mesg += "Histogram:";
for (i = 0; i < 10; i++) mesg += fmt::format(" {}",histo[i]);
mesg += "\n";
}
}
if (me == 0) utils::logmesg(lmp,mesg);
@ -571,9 +534,7 @@ void Finish::end(int flag)
/* ---------------------------------------------------------------------- */
void Finish::stats(int n, double *data,
double *pave, double *pmax, double *pmin,
int nhisto, int *histo)
void Finish::stats(int n, double *data, double *pave, double *pmax, double *pmin, int nhisto, int *histo)
{
int i,m;
int *histotmp;