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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13971 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-08-29 22:03:12 +00:00
parent 1a435a401c
commit 4bd3fe89c8
10 changed files with 91 additions and 40 deletions
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47
src/comm.cpp
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@ -56,6 +56,7 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
mode = 0;
bordergroup = 0;
cutghostuser = 0.0;
cutusermulti = NULL;
ghost_velocity = 0;
user_procgrid[0] = user_procgrid[1] = user_procgrid[2] = 0;
@ -114,6 +115,7 @@ Comm::~Comm()
memory->destroy(xsplit);
memory->destroy(ysplit);
memory->destroy(zsplit);
memory->destroy(cutusermulti);
delete [] customfile;
delete [] outfile;
}
@ -141,6 +143,11 @@ void Comm::copy_arrays(Comm *oldcomm)
memcpy(zsplit,oldcomm->zsplit,(procgrid[2]+1)*sizeof(double));
}
if (oldcomm->cutusermulti) {
memory->create(cutusermulti,atom->ntypes+1,"comm:cutusermulti");
memcpy(cutusermulti,oldcomm->cutusermulti,atom->ntypes+1);
}
if (customfile) {
int n = strlen(oldcomm->customfile) + 1;
customfile = new char[n];
@ -234,9 +241,17 @@ void Comm::modify_params(int narg, char **arg)
while (iarg < narg) {
if (strcmp(arg[iarg],"mode") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
if (strcmp(arg[iarg+1],"single") == 0) mode = SINGLE;
else if (strcmp(arg[iarg+1],"multi") == 0) mode = MULTI;
else error->all(FLERR,"Illegal comm_modify command");
if (strcmp(arg[iarg+1],"single") == 0) {
// need to reset cutghostuser when switching comm mode
if (mode == MULTI) cutghostuser = 0.0;
memory->destroy(cutusermulti);
cutusermulti = NULL;
mode = SINGLE;
} else if (strcmp(arg[iarg+1],"multi") == 0) {
// need to reset cutghostuser when switching comm mode
if (mode == SINGLE) cutghostuser = 0.0;
mode = MULTI;
} else error->all(FLERR,"Illegal comm_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"group") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
@ -249,10 +264,36 @@ void Comm::modify_params(int narg, char **arg)
iarg += 2;
} else if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
if (mode == MULTI)
error->all(FLERR,"Use cutoff/multi flag to set cutoff in multi mode");
cutghostuser = force->numeric(FLERR,arg[iarg+1]);
if (cutghostuser < 0.0)
error->all(FLERR,"Invalid cutoff in comm_modify command");
iarg += 2;
} else if (strcmp(arg[iarg],"cutoff/multi") == 0) {
int i,nlo,nhi;
double cut;
if (mode == SINGLE)
error->all(FLERR,"Use cutoff flag to set cutoff in single 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 (cutusermulti == NULL) {
memory->create(cutusermulti,ntypes+1,"comm:cutusermulti");
for (i=0; i < ntypes+1; ++i)
cutusermulti[i] = -1.0;
}
force->bounds(arg[iarg+1],ntypes,nlo,nhi,1);
cut = force->numeric(FLERR,arg[iarg+2]);
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;
iarg += 3;
} else if (strcmp(arg[iarg],"vel") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
if (strcmp(arg[iarg+1],"yes") == 0) ghost_velocity = 1;