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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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22
src/comm.cpp
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@ -35,7 +35,6 @@
#include "update.h"
#include <cstring>
#include <vector>
#ifdef _OPENMP
#include <omp.h>
#endif
@ -58,9 +57,8 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
bordergroup = 0;
cutghostuser = 0.0;
cutusermulti = nullptr;
cutusermultiflag = 0;
cutusermultiold = nullptr;
ncollections_prior = 0;
ncollections = 0;
ghost_velocity = 0;
user_procgrid[0] = user_procgrid[1] = user_procgrid[2] = 0;
@ -149,6 +147,7 @@ void Comm::copy_arrays(Comm *oldcomm)
memcpy(zsplit,oldcomm->zsplit,(procgrid[2]+1)*sizeof(double));
}
ncollections = oldcomm->ncollections;
if (oldcomm->cutusermulti) {
memory->create(cutusermulti,ncollections,"comm:cutusermulti");
memcpy(cutusermulti,oldcomm->cutusermulti,ncollections);
@ -354,14 +353,23 @@ void Comm::modify_params(int narg, char **arg)
error->all(FLERR,
"Cannot set cutoff/multi before simulation box is defined");
// save arguments so they can be parsed in comm->setup()
// ncollections can be changed by neigh_modify commands
// Check if # of collections has changed, if so erase any previously defined cutoffs
// Neighbor will reset ncollections if collections are redefined
if (ncollections_cutoff != neighbor->ncollections) {
ncollections_cutoff = neighbor->ncollections;
if (cutusermulti) memory->destroy(cutusermulti);
memory->create(cutusermulti,ncollections_cutoff,"comm:cutusermulti");
for (i=0; i < ncollections_cutoff; ++i)
cutusermulti[i] = -1.0;
}
utils::bounds(FLERR,arg[iarg+1],1,ncollections_cutoff+1,nlo,nhi,error);
cut = utils::numeric(FLERR,arg[iarg+2],false,lmp);
cutghostuser = MAX(cutghostuser,cut);
cutusermultiflag = 1;
if (cut < 0.0)
error->all(FLERR,"Invalid cutoff in comm_modify command");
usermultiargs.emplace_back(arg[iarg+1], cut);
// collections use 1-based indexing externally and 0-based indexing internally
for (i=nlo; i<=nhi; ++i)
cutusermulti[i-1] = cut;
iarg += 3;
} else if (strcmp(arg[iarg],"cutoff/multi/old") == 0) {
int i,nlo,nhi;