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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@378 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-03-08 22:07:17 +00:00
parent ff12c6b9b7
commit 2fa8f3d114
8 changed files with 164 additions and 105 deletions
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26
src/comm.cpp
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@ -171,17 +171,19 @@ void Comm::set_procs()
void Comm::setup()
{
// for triclinic, tilted planes are neigh cutoff apart
// but cutneigh is distance between those planes along xyz (non-tilted) axes
// cutcomm = distance at which ghost atoms need to be acquired
// for orthogonal, cutcomm = box coords = cutneigh in all 3 dims
// for triclinic, cutneigh = distance between tilted planes in box coords
// cutcomm = lamda coords = distance between those same planes
// can be different for each dim
double cutneigh[3];
double *prd,*prd_border,*sublo,*subhi;
if (triclinic == 0) {
prd = prd_border = domain->prd;
sublo = domain->sublo;
subhi = domain->subhi;
cutneigh[0] = cutneigh[1] = cutneigh[2] = neighbor->cutneigh;
cutcomm[0] = cutcomm[1] = cutcomm[2] = neighbor->cutneigh;
} else {
prd = domain->prd;
prd_border = domain->prd_lamda;
@ -190,19 +192,19 @@ void Comm::setup()
double *h_inv = domain->h_inv;
double length;
length = sqrt(h_inv[0]*h_inv[0] + h_inv[5]*h_inv[5] + h_inv[4]*h_inv[4]);
cutneigh[0] = neighbor->cutneigh * length;
cutcomm[0] = neighbor->cutneigh * length;
length = sqrt(h_inv[1]*h_inv[1] + h_inv[3]*h_inv[3]);
cutneigh[1] = neighbor->cutneigh * length;
cutcomm[1] = neighbor->cutneigh * length;
length = h_inv[2];
cutneigh[2] = neighbor->cutneigh * length;
cutcomm[2] = neighbor->cutneigh * length;
}
// need = # of procs I need atoms from in each dim
// for 2d, don't communicate in z
need[0] = static_cast<int> (cutneigh[0] * procgrid[0] / prd_border[0]) + 1;
need[1] = static_cast<int> (cutneigh[1] * procgrid[1] / prd_border[1]) + 1;
need[2] = static_cast<int> (cutneigh[2] * procgrid[2] / prd_border[2]) + 1;
need[0] = static_cast<int> (cutcomm[0] * procgrid[0] / prd_border[0]) + 1;
need[1] = static_cast<int> (cutcomm[1] * procgrid[1] / prd_border[1]) + 1;
need[2] = static_cast<int> (cutcomm[2] * procgrid[2] / prd_border[2]) + 1;
if (force->dimension == 2) need[2] = 0;
// if non-periodic, do not communicate further than procgrid-1 away
@ -247,7 +249,7 @@ void Comm::setup()
recvproc[iswap] = procneigh[dim][1];
if (ineed < 2) slablo[iswap] = -BIG;
else slablo[iswap] = 0.5 * (sublo[dim] + subhi[dim]);
slabhi[iswap] = sublo[dim] + cutneigh[dim];
slabhi[iswap] = sublo[dim] + cutcomm[dim];
if (myloc[dim] == 0) {
if (periodicity[dim] == 0)
slabhi[iswap] = slablo[iswap] - 1.0;
@ -267,7 +269,7 @@ void Comm::setup()
} else {
sendproc[iswap] = procneigh[dim][1];
recvproc[iswap] = procneigh[dim][0];
slablo[iswap] = subhi[dim] - cutneigh[dim];
slablo[iswap] = subhi[dim] - cutcomm[dim];
if (ineed < 2) slabhi[iswap] = BIG;
else slabhi[iswap] = 0.5 * (sublo[dim] + subhi[dim]);
if (myloc[dim] == procgrid[dim]-1) {