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Updating documentation/examples, patching comm_modify cutoff/multi command

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This commit is contained in:
Joel Clemmer
2021-02-02 14:50:30 -07:00
parent 0676c953c0
commit 852e4efc6f
9 changed files with 113 additions and 62 deletions
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20
src/comm.cpp
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@ -35,7 +35,7 @@
#include "update.h"
#include <cstring>
#include <vector>
#ifdef _OPENMP
#include <omp.h>
#endif
@ -59,6 +59,7 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
cutghostuser = 0.0;
cutusermulti = nullptr;
cutusermultiold = nullptr;
ncollections_prior = 0;
ghost_velocity = 0;
user_procgrid[0] = user_procgrid[1] = user_procgrid[2] = 0;
@ -339,24 +340,17 @@ void Comm::modify_params(int narg, char **arg)
error->all(FLERR,"Use cutoff keyword to set cutoff in single mode");
if (mode == Comm::MULTIOLD)
error->all(FLERR,"Use cutoff/multi/old keyword to set cutoff in multi/old mode");
if (domain->box_exist == 0)
if (domain->box_exist == 0)
error->all(FLERR,
"Cannot set cutoff/multi before simulation box is defined");
ncollections = neighbor->ncollections;
if (iarg+3 > narg)
error->all(FLERR,"Illegal comm_modify command");
if (cutusermulti == nullptr) {
memory->create(cutusermulti,ncollections,"comm:cutusermulti");
for (i=0; i < ncollections; ++i)
cutusermulti[i] = -1.0;
}
utils::bounds(FLERR,arg[iarg+1],1,ncollections,nlo,nhi,error);
// save arguments so they can be parsed in comm->setup()
// ncollections can be changed by neigh_modify commands
cut = utils::numeric(FLERR,arg[iarg+2],false,lmp);
cutghostuser = MAX(cutghostuser,cut);
if (cut < 0.0)
error->all(FLERR,"Invalid cutoff in comm_modify command");
for (i=nlo; i<=nhi; ++i)
cutusermulti[i] = cut;
usermultiargs.emplace_back(arg[iarg+1], cut);
iarg += 3;
} else if (strcmp(arg[iarg],"cutoff/multi/old") == 0) {
int i,nlo,nhi;