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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2090 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-08-21 13:53:19 +00:00
parent 9897ee73bf
commit 4fbc6f42c0
5 changed files with 41 additions and 35 deletions
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26
src/comm.cpp
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@ -62,6 +62,7 @@ Comm::Comm(LAMMPS *lmp) : Pointers(lmp)
style = SINGLE;
multilo = multihi = NULL;
cutghostmulti = NULL;
cutghostuser = 0.0;
// initialize comm buffers & exchange memory
@ -215,14 +216,14 @@ void Comm::init()
/* ----------------------------------------------------------------------
setup spatial-decomposition communication patterns
function of neighbor cutoff(s) and current box size
function of neighbor cutoff(s) & cutghostuser & current box size
single style sets slab boundaries (slablo,slabhi) based on max cutoff
multi style sets type-dependent slab boundaries (multilo,multihi)
------------------------------------------------------------------------- */
void Comm::setup()
{
// cutghost = max distance at which ghost atoms need to be acquired
// cutghost[] = max distance at which ghost atoms need to be acquired
// for orthogonal:
// cutghost is in box coords = neigh->cutghost in all 3 dims
// for triclinic:
@ -235,17 +236,21 @@ void Comm::setup()
int ntypes = atom->ntypes;
double *prd,*sublo,*subhi;
double cut = MAX(neighbor->cutneighmax,cutghostuser);
if (triclinic == 0) {
prd = domain->prd;
sublo = domain->sublo;
subhi = domain->subhi;
cutghost[0] = cutghost[1] = cutghost[2] = neighbor->cutghost;
cutghost[0] = cutghost[1] = cutghost[2] = cut;
if (style == MULTI) {
double *cuttype = neighbor->cuttype;
for (i = 1; i <= ntypes; i++)
cutghostmulti[i][0] = cutghostmulti[i][1] = cutghostmulti[i][2] =
cuttype[i];
}
} else {
prd = domain->prd_lamda;
sublo = domain->sublo_lamda;
@ -253,11 +258,12 @@ void Comm::setup()
double *h_inv = domain->h_inv;
double length0,length1,length2;
length0 = sqrt(h_inv[0]*h_inv[0] + h_inv[5]*h_inv[5] + h_inv[4]*h_inv[4]);
cutghost[0] = neighbor->cutghost * length0;
cutghost[0] = cut * length0;
length1 = sqrt(h_inv[1]*h_inv[1] + h_inv[3]*h_inv[3]);
cutghost[1] = neighbor->cutghost * length1;
cutghost[1] = cut * length1;
length2 = h_inv[2];
cutghost[2] = neighbor->cutghost * length2;
cutghost[2] = cut * length2;
if (style == MULTI) {
double *cuttype = neighbor->cuttype;
for (i = 1; i <= ntypes; i++) {
@ -1524,11 +1530,17 @@ void Comm::set(int narg, char **arg)
if (iarg+2 > narg) error->all("Illegal communicate command");
bordergroup = group->find(arg[iarg+1]);
if (bordergroup < 0)
error->all("Invalid group ID in communicate command");
error->all("Invalid group in communicate command");
if (bordergroup && (atom->firstgroupname == NULL ||
strcmp(arg[iarg+1],atom->firstgroupname) != 0))
error->all("Communicate group != atom_modify first group");
iarg += 2;
} else if (strcmp(arg[iarg],"cutoff") == 0) {
if (iarg+2 > narg) error->all("Illegal communicate command");
cutghostuser = atof(arg[iarg+1]);
if (cutghostuser < 0.0)
error->all("Invalid cutoff in communicate command");
iarg += 2;
} else error->all("Illegal communicate command");
}
}