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enable relancing to work with distributed grids

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This commit is contained in:
Steve Plimpton
2022-08-11 13:28:50 -06:00
parent 0e1463fdaa
commit 58800b5191
36 changed files with 264 additions and 171 deletions
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86
src/dump_grid.cpp
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@ -43,7 +43,6 @@ enum{COMPUTE,FIX};
DumpGrid::DumpGrid(LAMMPS *lmp, int narg, char **arg) :
Dump(lmp, narg, arg), idregion(nullptr), earg(nullptr), vtype(nullptr),
vformat(nullptr), columns(nullptr), columns_default(nullptr),
choose(nullptr), dchoose(nullptr), clist(nullptr),
field2index(nullptr), field2grid(nullptr), field2data(nullptr),
argindex(nullptr), id_compute(nullptr), compute(nullptr),
id_fix(nullptr), fix(nullptr), pack_choice(nullptr)
@ -91,7 +90,8 @@ DumpGrid::DumpGrid(LAMMPS *lmp, int narg, char **arg) :
if (ioptional < nfield &&
strcmp(style,"image") != 0 && strcmp(style,"movie") != 0)
error->all(FLERR,"Invalid attribute {} in dump {} command",earg[ioptional],style);
error->all(FLERR,"Invalid attribute {} in dump {} command",
earg[ioptional],style);
// noptional = # of optional args
// reset nfield to subtract off optional args
@ -272,7 +272,7 @@ void DumpGrid::init_style()
Grid2d *grid2d;
Grid3d *grid3d;
int nx,ny,nz,nxtmp,nytmp,nztmp;
int nxtmp,nytmp,nztmp;
for (int i = 0; i < nfield; i++) {
if (dimension == 2) {
@ -283,10 +283,10 @@ void DumpGrid::init_style()
ifix = fix[field2index[i]];
grid2d = (Grid2d *) ifix->get_grid_by_index(field2grid[i]);
}
if (i == 0) grid2d->get_size(nx,ny);
if (i == 0) grid2d->get_size(nxgrid,nygrid);
else {
grid2d->get_size(nxtmp,nytmp);
if (nxtmp != nx || nytmp != ny)
if (nxtmp != nxgrid || nytmp != nygrid)
error->all(FLERR,"Dump grid field grid sizes do not match");
}
@ -298,10 +298,10 @@ void DumpGrid::init_style()
ifix = fix[field2index[i]];
grid3d = (Grid3d *) ifix->get_grid_by_index(field2grid[i]);
}
if (i == 0) grid3d->get_size(nx,ny,nz);
if (i == 0) grid3d->get_size(nxgrid,nygrid,nzgrid);
else {
grid3d->get_size(nxtmp,nytmp,nztmp);
if (nxtmp != nx || nytmp != ny || nztmp != nz)
if (nxtmp != nxgrid || nytmp != nygrid || nztmp != nzgrid)
error->all(FLERR,"Dump grid field grid sizes do not match");
}
}
@ -505,23 +505,6 @@ int DumpGrid::count()
{
int i;
// grow choose arrays if needed
// NOTE: needs to change
/*
const int nlocal = atom->nlocal;
if (atom->nmax > maxlocal) {
maxlocal = atom->nmax;
memory->destroy(choose);
memory->destroy(dchoose);
memory->destroy(clist);
memory->create(choose,maxlocal,"dump:choose");
memory->create(dchoose,maxlocal,"dump:dchoose");
memory->create(clist,maxlocal,"dump:clist");
}
*/
// set current size for portion of grid on each proc
// may change between dump snapshots due to load balancing
@ -575,38 +558,6 @@ int DumpGrid::count()
ngrid = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) * (nzhi_in-nzlo_in+1);
return ngrid;
// choose all local grid pts for output
// NOTE: this needs to change
//for (i = 0; i < nlocal; i++) choose[i] = 1;
// un-choose if not in region
// NOTE: this needs to change
/*
if (idregion) {
auto region = domain->get_region_by_id(idregion);
region->prematch();
double **x = atom->x;
for (i = 0; i < nlocal; i++)
if (choose[i] && region->match(x[i][0],x[i][1],x[i][2]) == 0)
choose[i] = 0;
}
*/
// compress choose flags into clist
// nchoose = # of selected atoms
// clist[i] = local index of each selected atom
// NOTE: this neds to change
/*
nchoose = 0;
for (i = 0; i < nlocal; i++)
if (choose[i]) clist[nchoose++] = i;
return nchoose;
*/
}
/* ---------------------------------------------------------------------- */
@ -615,14 +566,21 @@ void DumpGrid::pack(tagint *ids)
{
for (int n = 0; n < size_one; n++) (this->*pack_choice[n])(n);
// NOTE: this needs to be grid IDs ?
/*
// ids = list of my grid IDs
if (ids) {
tagint *tag = atom->tag;
for (int i = 0; i < nchoose; i++)
ids[i] = tag[clist[i]];
int m = 0;
if (dimension == 2) {
for (int iy = nylo_in; iy <= nyhi_in; iy++)
for (int ix = nxlo_in; ix <= nxhi_in; ix++)
ids[m++] = iy*nxgrid + ix + 1;
} else if (dimension == 3) {
for (int iz = nzlo_in; iz <= nzhi_in; iz++)
for (int iy = nylo_in; iy <= nyhi_in; iy++)
for (int ix = nxlo_in; ix <= nxhi_in; ix++)
ids[m++] = iz*nygrid*nxgrid + iy*nxgrid + ix + 1;
}
}
*/
}
/* ----------------------------------------------------------------------
@ -963,10 +921,6 @@ int DumpGrid::modify_param(int narg, char **arg)
double DumpGrid::memory_usage()
{
double bytes = Dump::memory_usage();
//NOTE: restore if use choose
//bytes += memory->usage(choose,maxlocal);
//bytes += memory->usage(dchoose,maxlocal);
//bytes += memory->usage(clist,maxlocal);
return bytes;
}