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refactor communication cutoff estimator. move it to Comm class. and adjust heuristics.

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This commit is contained in:
Axel Kohlmeyer
2019-07-24 17:27:35 -04:00
parent 1d310ad73e
commit c098582df8
6 changed files with 42 additions and 35 deletions
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41
src/comm.cpp
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@ -20,6 +20,7 @@
#include "atom_vec.h"
#include "force.h"
#include "pair.h"
#include "bond.h"
#include "modify.h"
#include "fix.h"
#include "compute.h"
@ -585,6 +586,41 @@ void Comm::set_proc_grid(int outflag)
}
}
/* ----------------------------------------------------------------------
determine suitable communication cutoff.
it is the maximum of the user specified value and estimates based on
the maximum neighbor list cutoff and largest bond equilibrium length.
we use the 1.5x the bond equilibrium distance as cutoff, if only a
bond style exists or only bond and angle styles exists. If dihedrals
or impropers are present we multiply by 2.0. This plus the
"neighbor list skin" will become the default communication cutoff, if
no pair style is defined and thus avoids all kinds of unexpected behavior
for such systems. If a pair style exists, the result is the maximum of
the bond based cutoff and the largest pair cutoff and the user
specified communication cutoff.
------------------------------------------------------------------------- */
double Comm::get_comm_cutoff()
{
double maxcommcutoff = 0.0;
if (force->bond) {
int n = atom->nbondtypes;
for (int i = 1; i <= n; ++i)
maxcommcutoff = MAX(maxcommcutoff,force->bond->equilibrium_distance(i));
if (force->dihedral || force->improper) {
maxcommcutoff *= 2.0;
} else {
maxcommcutoff *=1.5;
}
maxcommcutoff += neighbor->skin;
}
maxcommcutoff = MAX(maxcommcutoff,neighbor->cutneighmax);
maxcommcutoff = MAX(maxcommcutoff,cutghostuser);
return maxcommcutoff;
}
/* ----------------------------------------------------------------------
determine which proc owns atom with coord x[3] based on current decomp
x will be in box (orthogonal) or lamda coords (triclinic)
@ -963,11 +999,6 @@ rendezvous_all2all(int n, char *inbuf, int insize, int inorder, int *procs,
return 0; // all nout_rvous are 0, no 2nd irregular
}
// create procs and outbuf for All2all if necesary
if (!outorder) {