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Adding arguments, initialization, and communication for custom groupings

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This commit is contained in:
Joel Clemmer
2020-12-22 10:20:06 -07:00
parent 5ae32146eb
commit b421c3d676
4 changed files with 143 additions and 43 deletions
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46
src/comm_tiled.cpp
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@ -177,29 +177,33 @@ void CommTiled::setup()
if (mode == Comm::MULTI) {
double cut;
if (multi_reduce) {
// If using multi/reduce binlists, communicate itype particles a distance
// equal to the max of itype-jtype interaction given smaller jtype particles
double **cutneighsq = neighbor->cutneighsq;
double *cuttypesq = neighbor->cuttypesq;
for (i = 1; i <= ntypes; i++) {
// If using multi/reduce, communicate itype particles a distance equal
// to the max of itype-jtype group interaction given smaller jtype group
int igroup, jgroup;
double **cutmultisq = neighbor->cutmultisq;
int *map_type_multi = neighbor->map_type_multi;
for (i = 1; i <= ntypes; i++) {
if (cutusermulti) {
cutghostmulti[i][0] = cutusermulti[i];
cutghostmulti[i][1] = cutusermulti[i];
cutghostmulti[i][2] = cutusermulti[i];
} else {
cutghostmulti[i][0] = 0.0;
cutghostmulti[i][1] = 0.0;
cutghostmulti[i][2] = 0.0;
}
for (j = 1; j <= ntypes; j++){
if(cutneighsq[j][j] > cutneighsq[i][i]) continue;
cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutneighsq[i][j]));
cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutneighsq[i][j]));
cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutneighsq[i][j]));
}
if (cutusermulti) {
cutghostmulti[i][0] = cutusermulti[i];
cutghostmulti[i][1] = cutusermulti[i];
cutghostmulti[i][2] = cutusermulti[i];
} else {
cutghostmulti[i][0] = 0.0;
cutghostmulti[i][1] = 0.0;
cutghostmulti[i][2] = 0.0;
}
igroup = map_type_multi[i];
for (j = 1; j <= ntypes; j++){
jgroup = map_type_multi[j];
if(cutmultisq[jgroup][jgroup] > cutmultisq[igroup][igroup]) continue;
cutghostmulti[i][0] = MAX(cutghostmulti[i][0],sqrt(cutmultisq[igroup][jgroup]));
cutghostmulti[i][1] = MAX(cutghostmulti[i][1],sqrt(cutmultisq[igroup][jgroup]));
cutghostmulti[i][2] = MAX(cutghostmulti[i][2],sqrt(cutmultisq[igroup][jgroup]));
}
}
} else {
// If using a single binlist, use the max itype-jtype interaction distance for communication
double *cuttype = neighbor->cuttype;