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small fixed and error checking

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This commit is contained in:
Axel Kohlmeyer
2021-05-12 08:55:00 -04:00
parent 1d10147cb6
commit 6b45f9052f
4 changed files with 21 additions and 33 deletions
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30
src/comm.cpp
View File

@ -292,32 +292,24 @@ void Comm::modify_params(int narg, char **arg)
// need to reset cutghostuser when switching comm mode // need to reset cutghostuser when switching comm mode
if (mode == Comm::MULTI) cutghostuser = 0.0; if (mode == Comm::MULTI) cutghostuser = 0.0;
if (mode == Comm::MULTIOLD) cutghostuser = 0.0; if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
if (cutusermulti) {
memory->destroy(cutusermulti); memory->destroy(cutusermulti);
cutusermulti = nullptr;
}
if (cutusermultiold) {
memory->destroy(cutusermultiold); memory->destroy(cutusermultiold);
cutusermultiold = nullptr;
}
mode = Comm::SINGLE; mode = Comm::SINGLE;
} else if (strcmp(arg[iarg+1],"multi") == 0) { } else if (strcmp(arg[iarg+1],"multi") == 0) {
if (neighbor->style != Neighbor::MULTI)
error->all(FLERR,"Cannot use comm mode 'multi' without 'multi' style neighbor lists");
// need to reset cutghostuser when switching comm mode // need to reset cutghostuser when switching comm mode
if (mode == Comm::SINGLE) cutghostuser = 0.0; if (mode == Comm::SINGLE) cutghostuser = 0.0;
if (mode == Comm::MULTIOLD) cutghostuser = 0.0; if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
if (cutusermultiold) {
memory->destroy(cutusermultiold); memory->destroy(cutusermultiold);
cutusermultiold = nullptr;
}
mode = Comm::MULTI; mode = Comm::MULTI;
} else if (strcmp(arg[iarg+1],"multi/old") == 0) { } else if (strcmp(arg[iarg+1],"multi/old") == 0) {
if (neighbor->style == Neighbor::MULTI)
error->all(FLERR,"Cannot use comm mode 'multi/old' with 'multi' style neighbor lists");
// need to reset cutghostuser when switching comm mode // need to reset cutghostuser when switching comm mode
if (mode == Comm::SINGLE) cutghostuser = 0.0; if (mode == Comm::SINGLE) cutghostuser = 0.0;
if (mode == Comm::MULTI) cutghostuser = 0.0; if (mode == Comm::MULTI) cutghostuser = 0.0;
if (cutusermulti) {
memory->destroy(cutusermulti); memory->destroy(cutusermulti);
cutusermulti = nullptr;
}
mode = Comm::MULTIOLD; mode = Comm::MULTIOLD;
} else error->all(FLERR,"Illegal comm_modify command"); } else error->all(FLERR,"Illegal comm_modify command");
iarg += 2; iarg += 2;
@ -333,11 +325,9 @@ void Comm::modify_params(int narg, char **arg)
} else if (strcmp(arg[iarg],"cutoff") == 0) { } else if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command"); if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
if (mode == Comm::MULTI) if (mode == Comm::MULTI)
error->all(FLERR, error->all(FLERR, "Use cutoff/multi keyword to set cutoff in multi mode");
"Use cutoff/multi keyword to set cutoff in multi mode");
if (mode == Comm::MULTIOLD) if (mode == Comm::MULTIOLD)
error->all(FLERR, error->all(FLERR, "Use cutoff/multi/old keyword to set cutoff in multi mode");
"Use cutoff/multi/old keyword to set cutoff in multi mode");
cutghostuser = utils::numeric(FLERR,arg[iarg+1],false,lmp); cutghostuser = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (cutghostuser < 0.0) if (cutghostuser < 0.0)
error->all(FLERR,"Invalid cutoff in comm_modify command"); error->all(FLERR,"Invalid cutoff in comm_modify command");
@ -350,14 +340,13 @@ void Comm::modify_params(int narg, char **arg)
if (mode == Comm::MULTIOLD) if (mode == Comm::MULTIOLD)
error->all(FLERR,"Use cutoff/multi/old keyword to set cutoff in multi/old mode"); 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, error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined");
"Cannot set cutoff/multi before simulation box is defined");
// Check if # of collections has changed, if so erase any previously defined cutoffs // Check if # of collections has changed, if so erase any previously defined cutoffs
// Neighbor will reset ncollections if collections are redefined // Neighbor will reset ncollections if collections are redefined
if (ncollections_cutoff != neighbor->ncollections) { if (ncollections_cutoff != neighbor->ncollections) {
ncollections_cutoff = neighbor->ncollections; ncollections_cutoff = neighbor->ncollections;
if (cutusermulti) memory->destroy(cutusermulti); memory->destroy(cutusermulti);
memory->create(cutusermulti,ncollections_cutoff,"comm:cutusermulti"); memory->create(cutusermulti,ncollections_cutoff,"comm:cutusermulti");
for (i=0; i < ncollections_cutoff; ++i) for (i=0; i < ncollections_cutoff; ++i)
cutusermulti[i] = -1.0; cutusermulti[i] = -1.0;
@ -379,8 +368,7 @@ void Comm::modify_params(int narg, char **arg)
if (mode == Comm::MULTI) if (mode == Comm::MULTI)
error->all(FLERR,"Use cutoff/multi keyword to set cutoff in multi mode"); error->all(FLERR,"Use cutoff/multi keyword to set cutoff in multi mode");
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all(FLERR, error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined");
"Cannot set cutoff/multi before simulation box is defined");
const int ntypes = atom->ntypes; const int ntypes = atom->ntypes;
if (iarg+3 > narg) if (iarg+3 > narg)
error->all(FLERR,"Illegal comm_modify command"); error->all(FLERR,"Illegal comm_modify command");

6
src/comm.h
View File

@ -31,9 +31,9 @@ class Comm : protected Pointers {
int me,nprocs; // proc info int me,nprocs; // proc info
int ghost_velocity; // 1 if ghost atoms have velocity, 0 if not int ghost_velocity; // 1 if ghost atoms have velocity, 0 if not
double cutghost[3]; // cutoffs used for acquiring ghost atoms double cutghost[3]; // cutoffs used for acquiring ghost atoms
double cutghostuser; // user-specified ghost cutoff (mode == 0) double cutghostuser; // user-specified ghost cutoff (mode == SINGLE)
double *cutusermulti; // per collection user ghost cutoff (mode == 1) double *cutusermulti; // per collection user ghost cutoff (mode == MULTI)
double *cutusermultiold; // per type user ghost cutoff (mode == 2) double *cutusermultiold; // per type user ghost cutoff (mode == MULTIOLD)
int ncollections; // # of collections known by comm, used to test if # has changed int ncollections; // # of collections known by comm, used to test if # has changed
int ncollections_cutoff; // # of collections stored b cutoff/multi int ncollections_cutoff; // # of collections stored b cutoff/multi
int recv_from_partition; // recv proc layout from this partition int recv_from_partition; // recv proc layout from this partition