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Try a (dirty) fix to the i-pi neighbor list update problem

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This commit is contained in:
Michele Ceriotti
2024-05-01 09:10:30 +02:00
parent ada53dc879
commit b3fc34f240
3 changed files with 40 additions and 7 deletions
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33
src/MISC/fix_ipi.cpp
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@ -30,6 +30,7 @@
#include "update.h"
#include <cstring>
#include <iostream>
using namespace LAMMPS_NS;
using namespace FixConst;
@ -363,10 +364,36 @@ void FixIPI::initial_integrate(int /*vflag*/)
// has to be be done before invoking Irregular::migrate_atoms()
// since it requires atoms be inside simulation box
if (neighbor->ncalls == 0) {
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
if (domain->triclinic) domain->lamda2x(atom->nlocal);
domain->pbc();
domain->reset_box();
if (domain->triclinic) domain->lamda2x(atom->nlocal);
} else { // for some reason this fails if it's called on the first step.
// "unwraps" the trajectory because we have no guarantee of what has happened
// server-side to the atoms folding
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
x[i][0] -= neighbor->xhold[i][0];
x[i][1] -= neighbor->xhold[i][1];
x[i][2] -= neighbor->xhold[i][2];
}
}
if (domain->triclinic) domain->x2lamda(atom->nlocal);
domain->pbc();
domain->reset_box();
if (domain->triclinic) domain->lamda2x(atom->nlocal);
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
x[i][0] += neighbor->xhold[i][0];
x[i][1] += neighbor->xhold[i][1];
x[i][2] += neighbor->xhold[i][2];
}
}
}
/**/
// move atoms to new processors via irregular()
// only needed if migrate_check() says an atom moves to far