ICODE-ADC/lammps
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Adding collection array, new user arguments, and multi communication

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This commit is contained in:
Joel Clemmer
2021-02-02 09:39:13 -07:00
parent 2c92737cd5
commit d79a2c3a02
51 changed files with 2109 additions and 697 deletions
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70
src/comm.cpp
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@ -58,6 +58,7 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
bordergroup = 0;
cutghostuser = 0.0;
cutusermulti = nullptr;
cutusermultiold = nullptr;
ghost_velocity = 0;
user_procgrid[0] = user_procgrid[1] = user_procgrid[2] = 0;
@ -118,6 +119,7 @@ Comm::~Comm()
memory->destroy(ysplit);
memory->destroy(zsplit);
memory->destroy(cutusermulti);
memory->destroy(cutusermultiold);
delete [] customfile;
delete [] outfile;
}
@ -146,8 +148,13 @@ void Comm::copy_arrays(Comm *oldcomm)
}
if (oldcomm->cutusermulti) {
memory->create(cutusermulti,atom->ntypes+1,"comm:cutusermulti");
memcpy(cutusermulti,oldcomm->cutusermulti,atom->ntypes+1);
memory->create(cutusermulti,ncollections,"comm:cutusermulti");
memcpy(cutusermulti,oldcomm->cutusermulti,ncollections);
}
if (oldcomm->cutusermultiold) {
memory->create(cutusermultiold,atom->ntypes+1,"comm:cutusermultiold");
memcpy(cutusermultiold,oldcomm->cutusermultiold,atom->ntypes+1);
}
if (customfile) {
@ -242,13 +249,16 @@ void Comm::init()
for (int i = 0; i < nfix; i++)
if (fix[i]->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
if(mode == Comm::MULTI and neighbor->style != Neighbor::MULTI)
error->all(FLERR,"Cannot use comm mode multi without multi-style neighbor lists");
if(multi_reduce){
if (force->newton == 0)
error->all(FLERR,"Cannot use multi/reduce communication with Newton off");
if (neighbor->any_full())
error->all(FLERR,"Cannot use multi/reduce communication with a full neighbor list");
if (neighbor->style != Neighbor::MULTI)
error->all(FLERR,"Cannot use multi/reduce communication without multi-style neighbor lists");
if(mode != Comm::MULTI)
error->all(FLERR,"Cannot use multi/reduce communication without mode multi");
}
}
@ -285,13 +295,20 @@ void Comm::modify_params(int narg, char **arg)
if (strcmp(arg[iarg+1],"single") == 0) {
// need to reset cutghostuser when switching comm mode
if (mode == Comm::MULTI) cutghostuser = 0.0;
if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
memory->destroy(cutusermulti);
cutusermulti = nullptr;
mode = Comm::SINGLE;
} else if (strcmp(arg[iarg+1],"multi") == 0) {
// need to reset cutghostuser when switching comm mode
if (mode == Comm::SINGLE) cutghostuser = 0.0;
if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
mode = Comm::MULTI;
} else if (strcmp(arg[iarg+1],"multi/old") == 0) {
// need to reset cutghostuser when switching comm mode
if (mode == Comm::SINGLE) cutghostuser = 0.0;
if (mode == Comm::MULTI) cutghostuser = 0.0;
mode = Comm::MULTIOLD;
} else error->all(FLERR,"Illegal comm_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"group") == 0) {
@ -308,6 +325,9 @@ void Comm::modify_params(int narg, char **arg)
if (mode == Comm::MULTI)
error->all(FLERR,
"Use cutoff/multi keyword to set cutoff in multi mode");
if (mode == Comm::MULTIOLD)
error->all(FLERR,
"Use cutoff/multi/old keyword to set cutoff in multi mode");
cutghostuser = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (cutghostuser < 0.0)
error->all(FLERR,"Invalid cutoff in comm_modify command");
@ -317,18 +337,20 @@ void Comm::modify_params(int narg, char **arg)
double cut;
if (mode == Comm::SINGLE)
error->all(FLERR,"Use cutoff keyword to set cutoff in single mode");
if (domain->box_exist == 0)
if (mode == Comm::MULTIOLD)
error->all(FLERR,"Use cutoff/multi/old keyword to set cutoff in multi/old mode");
if (domain->box_exist == 0)
error->all(FLERR,
"Cannot set cutoff/multi before simulation box is defined");
const int ntypes = atom->ntypes;
ncollections = neighbor->ncollections;
if (iarg+3 > narg)
error->all(FLERR,"Illegal comm_modify command");
if (cutusermulti == nullptr) {
memory->create(cutusermulti,ntypes+1,"comm:cutusermulti");
for (i=0; i < ntypes+1; ++i)
memory->create(cutusermulti,ncollections,"comm:cutusermulti");
for (i=0; i < ncollections; ++i)
cutusermulti[i] = -1.0;
}
utils::bounds(FLERR,arg[iarg+1],1,ntypes,nlo,nhi,error);
utils::bounds(FLERR,arg[iarg+1],1,ncollections,nlo,nhi,error);
cut = utils::numeric(FLERR,arg[iarg+2],false,lmp);
cutghostuser = MAX(cutghostuser,cut);
if (cut < 0.0)
@ -336,9 +358,35 @@ void Comm::modify_params(int narg, char **arg)
for (i=nlo; i<=nhi; ++i)
cutusermulti[i] = cut;
iarg += 3;
} else if (strcmp(arg[iarg],"multi/reduce") == 0) {
} else if (strcmp(arg[iarg],"cutoff/multi/old") == 0) {
int i,nlo,nhi;
double cut;
if (mode == Comm::SINGLE)
error->all(FLERR,"Use multi/reduce in mode multi only");
error->all(FLERR,"Use cutoff keyword to set cutoff in single mode");
if (mode == Comm::MULTI)
error->all(FLERR,"Use cutoff/multi keyword to set cutoff in multi mode");
if (domain->box_exist == 0)
error->all(FLERR,
"Cannot set cutoff/multi before simulation box is defined");
const int ntypes = atom->ntypes;
if (iarg+3 > narg)
error->all(FLERR,"Illegal comm_modify command");
if (cutusermultiold == nullptr) {
memory->create(cutusermultiold,ntypes+1,"comm:cutusermultiold");
for (i=0; i < ntypes+1; ++i)
cutusermultiold[i] = -1.0;
}
utils::bounds(FLERR,arg[iarg+1],1,ntypes,nlo,nhi,error);
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)
cutusermultiold[i] = cut;
iarg += 3;
} else if (strcmp(arg[iarg],"reduce/multi") == 0) {
if (mode == Comm::SINGLE)
error->all(FLERR,"Use reduce/multi in mode multi only");
multi_reduce = 1;
iarg += 1;
} else if (strcmp(arg[iarg],"vel") == 0) {