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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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2
src/MOLECULE/bond_fene_expand.h
View File

@ -13,7 +13,7 @@
#ifdef BOND_CLASS
BondStyle(fene / expand, BondFENEExpand)
BondStyle(fene/expand, BondFENEExpand)
#else

30
src/comm.cpp
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@ -292,32 +292,24 @@ void Comm::modify_params(int narg, char **arg)
// need to reset cutghostuser when switching comm mode
if (mode == Comm::MULTI) cutghostuser = 0.0;
if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
if (cutusermulti) {
memory->destroy(cutusermulti);
cutusermulti = nullptr;
}
if (cutusermultiold) {
memory->destroy(cutusermultiold);
cutusermultiold = nullptr;
}
mode = Comm::SINGLE;
} 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
if (mode == Comm::SINGLE) cutghostuser = 0.0;
if (mode == Comm::MULTIOLD) cutghostuser = 0.0;
if (cutusermultiold) {
memory->destroy(cutusermultiold);
cutusermultiold = nullptr;
}
mode = Comm::MULTI;
} 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
if (mode == Comm::SINGLE) cutghostuser = 0.0;
if (mode == Comm::MULTI) cutghostuser = 0.0;
if (cutusermulti) {
memory->destroy(cutusermulti);
cutusermulti = nullptr;
}
mode = Comm::MULTIOLD;
} else error->all(FLERR,"Illegal comm_modify command");
iarg += 2;
@ -333,11 +325,9 @@ void Comm::modify_params(int narg, char **arg)
} else if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
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 (mode == Comm::MULTIOLD)
error->all(FLERR,
"Use cutoff/multi/old keyword to set cutoff in multi mode");
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");
@ -350,14 +340,13 @@ void Comm::modify_params(int narg, char **arg)
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");
error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined");
// 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->destroy(cutusermulti);
memory->create(cutusermulti,ncollections_cutoff,"comm:cutusermulti");
for (i=0; i < ncollections_cutoff; ++i)
cutusermulti[i] = -1.0;
@ -379,8 +368,7 @@ 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 (domain->box_exist == 0)
error->all(FLERR,
"Cannot set cutoff/multi before simulation box is defined");
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");

6
src/comm.h
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@ -31,9 +31,9 @@ class Comm : protected Pointers {
int me,nprocs; // proc info
int ghost_velocity; // 1 if ghost atoms have velocity, 0 if not
double cutghost[3]; // cutoffs used for acquiring ghost atoms
double cutghostuser; // user-specified ghost cutoff (mode == 0)
double *cutusermulti; // per collection user ghost cutoff (mode == 1)
double *cutusermultiold; // per type user ghost cutoff (mode == 2)
double cutghostuser; // user-specified ghost cutoff (mode == SINGLE)
double *cutusermulti; // per collection user ghost cutoff (mode == MULTI)
double *cutusermultiold; // per type user ghost cutoff (mode == MULTIOLD)
int ncollections; // # of collections known by comm, used to test if # has changed
int ncollections_cutoff; // # of collections stored b cutoff/multi
int recv_from_partition; // recv proc layout from this partition

8
src/nstencil.cpp
View File

@ -210,7 +210,7 @@ void NStencil::copy_bin_info_multi()
void NStencil::create_setup()
{
if (neighstyle != Neighbor::MULTI){
if (neighstyle != Neighbor::MULTI) {
if (nb) copy_bin_info();
last_stencil = update->ntimestep;
@ -218,11 +218,11 @@ void NStencil::create_setup()
// smax = max possible size of entire 3d stencil
// stencil will be empty if cutneighmax = 0.0
sx = static_cast<int> (cutneighmax*bininvx);
sx = static_cast<int>(cutneighmax*bininvx);
if (sx*binsizex < cutneighmax) sx++;
sy = static_cast<int> (cutneighmax*bininvy);
sy = static_cast<int>(cutneighmax*bininvy);
if (sy*binsizey < cutneighmax) sy++;
sz = static_cast<int> (cutneighmax*bininvz);
sz = static_cast<int>(cutneighmax*bininvz);
if (sz*binsizez < cutneighmax) sz++;
if (dimension == 2) sz = 0;