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Changing how multi/cutoff works, changing collection indexing in user args

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This commit is contained in:
Joel Clemmer
2021-05-04 17:12:17 -06:00
parent bd6dd658d6
commit fa386c0e96
12 changed files with 100 additions and 103 deletions
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67
src/comm_tiled.cpp
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@ -104,12 +104,8 @@ void CommTiled::init_buffers()
cutghostmultiold = nullptr;
sendbox_multi = nullptr;
sendbox_multiold = nullptr;
// initialize ncollections so grow_swap_send_multi() will not
// construct arrays in init() but will wait for setup()
ncollections = 0;
ncollections_prior = 0;
// Note this may skip growing multi arrays, will call again in init()
maxswap = 6;
allocate_swap(maxswap);
}
@ -125,11 +121,32 @@ void CommTiled::init()
nswap = 2*domain->dimension;
memory->destroy(cutghostmulti);
if (mode == Comm::MULTI) {
// If inconsitent # of collections, destroy any preexisting arrays (may be missized)
if (ncollections != neighbor->ncollections) {
ncollections = neighbor->ncollections;
}
// delete any old user cutoffs if # of collections chanaged
if (cutusermulti && ncollections != ncollections_cutoff) {
if(me == 0) error->warning(FLERR, "cutoff/multi settings discarded, must be defined"
" after customizing collections in neigh_modify");
memory->destroy(cutusermulti);
cutusermulti = nullptr;
}
// grow sendbox_multi now that ncollections is known
for (int i = 0; i < maxswap; i ++)
grow_swap_send_multi(i,DELTA_PROCS);
memory->create(cutghostmulti,ncollections,3,"comm:cutghostmulti");
}
memory->destroy(cutghostmultiold);
if (mode == Comm::MULTIOLD)
memory->create(cutghostmultiold,atom->ntypes+1,3,"comm:cutghostmultiold");
int bufextra_old = bufextra;
init_exchange();
if (bufextra > bufextra_old) grow_send(maxsend+bufextra,2);
@ -186,44 +203,14 @@ void CommTiled::setup()
// check that cutoff < any periodic box length
if (mode == Comm::MULTI) {
// build collection from scratch as it is needed for atom exchange
neighbor->build_collection(0);
ncollections = neighbor->ncollections;
// allocate memory for multi-style communication at setup as ncollections can change
if (ncollections_prior != ncollections) {
memory->destroy(cutghostmulti);
if (mode == Comm::MULTI)
memory->create(cutghostmulti,ncollections,3,"comm:cutghostmulti");
for (i = 0; i < maxswap; i ++)
grow_swap_send_multi(i,DELTA_PROCS);
if (cutusermultiflag) {
memory->grow(cutusermulti,ncollections,"comm:cutusermulti");
for (i = ncollections_prior; i < ncollections; i++)
cutusermulti[i] = -1.0;
}
ncollections_prior = ncollections;
}
// parse any cutoff/multi commands
int nhi, nlo;
for (auto it = usermultiargs.begin(); it != usermultiargs.end(); it ++) {
utils::bounds(FLERR,it->first,0,ncollections,nlo,nhi,error);
if (nhi >= ncollections)
error->all(FLERR, "Unused collection id in comm_modify cutoff/multi command");
for (j = nlo; j <= nhi; ++j)
cutusermulti[j] = it->second;
}
usermultiargs.clear();
double **cutcollectionsq = neighbor->cutcollectionsq;
// build collection array for atom exchange
neighbor->build_collection(0);
// If using multi/reduce, communicate particles a distance equal
// to the max cutoff with equally sized or smaller collections
// If not, communicate the maximum cutoff of the entire collection
for (i = 0; i < ncollections; i++) {
if (cutusermulti) {
cutghostmulti[i][0] = cutusermulti[i];