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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@687 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-06-27 20:46:49 +00:00
parent f8d06291c9
commit 021da55f27
10 changed files with 61 additions and 54 deletions
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99
src/comm.cpp
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@ -103,60 +103,12 @@ Comm::~Comm()
memory->sfree(buf_recv);
}
/* ---------------------------------------------------------------------- */
void Comm::init()
{
map_style = atom->map_style;
// comm_only = 1 if only x,f are exchanged in forward/reverse comm
comm_x_only = atom->avec->comm_x_only;
comm_f_only = atom->avec->comm_f_only;
// maxforward = # of datums in largest forward communication
// maxreverse = # of datums in largest reverse communication
// query pair,fix,compute for their requirements
maxforward = MAX(atom->avec->size_comm,atom->avec->size_border);
maxreverse = atom->avec->size_reverse;
if (force->pair) maxforward = MAX(maxforward,force->pair->comm_forward);
if (force->pair) maxreverse = MAX(maxreverse,force->pair->comm_reverse);
for (int i = 0; i < modify->nfix; i++) {
maxforward = MAX(maxforward,modify->fix[i]->comm_forward);
maxreverse = MAX(maxreverse,modify->fix[i]->comm_reverse);
}
for (int i = 0; i < modify->ncompute; i++) {
maxforward = MAX(maxforward,modify->compute[i]->comm_forward);
maxreverse = MAX(maxreverse,modify->compute[i]->comm_reverse);
}
if (force->newton == 0) maxreverse = 0;
// memory for multi-style communication
if (style == MULTI && multilo == NULL) {
allocate_multi(maxswap);
cutghostmulti =
memory->create_2d_double_array(atom->ntypes+1,3,"comm:cutghostmulti");
}
if (style == SINGLE && multilo) {
free_multi();
memory->destroy_2d_double_array(cutghostmulti);
}
}
/* ----------------------------------------------------------------------
setup 3d grid of procs based on box size
------------------------------------------------------------------------- */
void Comm::set_procs()
{
triclinic = domain->triclinic;
if (user_procgrid[0] == 0) procs2box();
else {
procgrid[0] = user_procgrid[0];
@ -201,7 +153,7 @@ void Comm::set_procs()
// set lamda box params after procs are assigned
if (triclinic) domain->set_lamda_box();
if (domain->triclinic) domain->set_lamda_box();
if (me == 0) {
if (screen) fprintf(screen," %d by %d by %d processor grid\n",
@ -211,6 +163,53 @@ void Comm::set_procs()
}
}
/* ---------------------------------------------------------------------- */
void Comm::init()
{
triclinic = domain->triclinic;
map_style = atom->map_style;
// comm_only = 1 if only x,f are exchanged in forward/reverse comm
comm_x_only = atom->avec->comm_x_only;
comm_f_only = atom->avec->comm_f_only;
// maxforward = # of datums in largest forward communication
// maxreverse = # of datums in largest reverse communication
// query pair,fix,compute for their requirements
maxforward = MAX(atom->avec->size_comm,atom->avec->size_border);
maxreverse = atom->avec->size_reverse;
if (force->pair) maxforward = MAX(maxforward,force->pair->comm_forward);
if (force->pair) maxreverse = MAX(maxreverse,force->pair->comm_reverse);
for (int i = 0; i < modify->nfix; i++) {
maxforward = MAX(maxforward,modify->fix[i]->comm_forward);
maxreverse = MAX(maxreverse,modify->fix[i]->comm_reverse);
}
for (int i = 0; i < modify->ncompute; i++) {
maxforward = MAX(maxforward,modify->compute[i]->comm_forward);
maxreverse = MAX(maxreverse,modify->compute[i]->comm_reverse);
}
if (force->newton == 0) maxreverse = 0;
// memory for multi-style communication
if (style == MULTI && multilo == NULL) {
allocate_multi(maxswap);
cutghostmulti =
memory->create_2d_double_array(atom->ntypes+1,3,"comm:cutghostmulti");
}
if (style == SINGLE && multilo) {
free_multi();
memory->destroy_2d_double_array(cutghostmulti);
}
}
/* ----------------------------------------------------------------------
setup spatial-decomposition communication patterns
function of neighbor cutoff(s) and current box size
@ -1268,7 +1267,7 @@ void Comm::procs2box()
{
double area[3];
if (triclinic == 0) {
if (domain->triclinic == 0) {
area[0] = domain->xprd * domain->yprd;
area[1] = domain->xprd * domain->zprd;
area[2] = domain->yprd * domain->zprd;