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change update of dynamic groups to post_force location in timestep

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This commit is contained in:
Steve Plimpton
2022-04-21 15:02:47 -06:00
parent aebbd04297
commit 8cb47c8504
9 changed files with 119 additions and 107 deletions
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61
src/compute_cluster_atom.cpp
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@ -30,8 +30,6 @@
using namespace LAMMPS_NS;
enum { CLUSTER, MASK, COORDS };
/* ---------------------------------------------------------------------- */
ComputeClusterAtom::ComputeClusterAtom(LAMMPS *lmp, int narg, char **arg) :
@ -44,7 +42,7 @@ ComputeClusterAtom::ComputeClusterAtom(LAMMPS *lmp, int narg, char **arg) :
peratom_flag = 1;
size_peratom_cols = 0;
comm_forward = 3;
comm_forward = 1;
nmax = 0;
}
@ -117,22 +115,6 @@ void ComputeClusterAtom::compute_peratom()
numneigh = list->numneigh;
firstneigh = list->firstneigh;
// if update->post_integrate set:
// a dynamic group in FixGroup is invoking a variable with this compute
// thus ghost atom coords need to be up-to-date after initial_integrate()
if (update->post_integrate) {
commflag = COORDS;
comm->forward_comm(this);
}
// if group is dynamic, insure ghost atom masks are current
if (group->dynamic[igroup]) {
commflag = MASK;
comm->forward_comm(this);
}
// every atom starts in its own cluster, with clusterID = atomID
tagint *tag = atom->tag;
@ -153,7 +135,6 @@ void ComputeClusterAtom::compute_peratom()
// iterate until no changes in my atoms
// then check if any proc made changes
commflag = CLUSTER;
double **x = atom->x;
int change, done, anychange;
@ -203,31 +184,15 @@ void ComputeClusterAtom::compute_peratom()
/* ---------------------------------------------------------------------- */
int ComputeClusterAtom::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/,
int * /*pbc*/)
int ComputeClusterAtom::pack_forward_comm(int n, int *list, double *buf,
int /*pbc_flag*/, int * /*pbc*/)
{
int i, j, m;
m = 0;
if (commflag == CLUSTER) {
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = clusterID[j];
}
} else if (commflag == MASK) {
int *mask = atom->mask;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = ubuf(mask[j]).d;
}
} else if (commflag == COORDS) {
double **x = atom->x;
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = x[j][0];
buf[m++] = x[j][1];
buf[m++] = x[j][2];
}
for (i = 0; i < n; i++) {
j = list[i];
buf[m++] = clusterID[j];
}
return m;
@ -241,19 +206,7 @@ void ComputeClusterAtom::unpack_forward_comm(int n, int first, double *buf)
m = 0;
last = first + n;
if (commflag == CLUSTER) {
for (i = first; i < last; i++) clusterID[i] = buf[m++];
} else if (commflag == MASK) {
int *mask = atom->mask;
for (i = first; i < last; i++) mask[i] = (int) ubuf(buf[m++]).i;
} else if (commflag == COORDS) {
double **x = atom->x;
for (i = first; i < last; i++) {
x[i][0] = buf[m++];
x[i][1] = buf[m++];
x[i][2] = buf[m++];
}
}
for (i = first; i < last; i++) clusterID[i] = buf[m++];
}
/* ----------------------------------------------------------------------