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Fix compiler/memory errors in tension, update properties in surface

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This commit is contained in:
jtclemm
2023-11-01 11:55:07 -06:00
parent 89150877a2
commit bf115e5df4
7 changed files with 527 additions and 445 deletions
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82
src/RHEO/compute_rheo_surface.cpp
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@ -87,27 +87,26 @@ void ComputeRHEOSurface::init()
cutsq = cut * cut;
// Create rsurface, divr, nsurface arrays if they don't already exist
// Create a custom atom property so it works with compute property/atom
// Do not create grow callback as there's no reason to copy/exchange data
// Manually grow if nmax_store exceeded
// Create rsurface, divr, nsurface arrays as custom atom properties,
// can print with compute property/atom
// no grow callback as there's no reason to copy/exchange data, manually grow
// For B and gradC, create a local array since they are unlikely to be printed
int dim = domain->dimension;
int tmp1, tmp2;
int index = atom->find_custom("rheo_divr", tmp1, tmp2);
if (index == -1) index = atom->add_custom("rheo_divr", 1, 0);
divr = atom->dvector[index];
index_divr = atom->find_custom("rheo_divr", tmp1, tmp2);
if (index_divr == -1) index_divr = atom->add_custom("rheo_divr", 1, 0);
divr = atom->dvector[index_divr];
index = atom->find_custom("rheo_rsurface", tmp1, tmp2);
if (index == -1) index = atom->add_custom("rheo_rsurface", 1, 0);
rsurface = atom->dvector[index];
index_rsurf = atom->find_custom("rheo_rsurface", tmp1, tmp2);
if (index_rsurf == -1) index_rsurf = atom->add_custom("rheo_rsurface", 1, 0);
rsurface = atom->dvector[index_rsurf];
index = atom->find_custom("rheo_nsurface", tmp1, tmp2);
if (index == -1) index = atom->add_custom("rheo_nsurface", 1, 3);
nsurface = atom->darray[index];
index_nsurf = atom->find_custom("rheo_nsurface", tmp1, tmp2);
if (index_nsurf == -1) index_nsurf = atom->add_custom("rheo_nsurface", 1, dim);
nsurface = atom->darray[index_nsurf];
nmax_store = atom->nmax;
int dim = domain->dimension;
memory->create(B, nmax_store, dim * dim, "rheo/surface:B");
memory->create(gradC, nmax_store, dim * dim, "rheo/surface:gradC");
@ -148,32 +147,21 @@ void ComputeRHEOSurface::compute_peratom()
numneigh = list->numneigh;
firstneigh = list->firstneigh;
int nmax = atom->nmax;
if (nmax_store <= nmax) {
memory->grow(divr, nmax, "atom:rheo_divr");
memory->grow(rsurface, nmax, "atom:rheo_rsurface");
memory->grow(nsurface, nmax, 3, "atom:rheo_nsurface");
// Grow and zero arrays
if (nmax_store <= atom->nmax)
grow_arrays(atom->nmax);
memory->grow(B, nmax, dim * dim, "rheo/surface:B");
memory->grow(gradC, nmax, dim * dim, "rheo/surface:gradC");
nmax_store = atom->nmax;
}
size_t nbytes = nmax_store * sizeof(double);
memset(&divr, 0, nbytes);
memset(&rsurface, 0, nbytes);
memset(&nsurface, 0, 3 * nbytes);
memset(&gradC, 0, 3 * 3 * nbytes);
memset(&B, 0, 3 * 3 * nbytes);
// Remove surface settings
int nall = nlocal + atom->nghost;
for (i = 0; i < nall; i++) {
for (a = 0; a < dim; a++) {
for (b = 0; b < dim; b++) {
B[i][a * dim + b] = 0.0;
gradC[i][a * dim + b] = 0.0;
}
nsurface[i][a] = 0.0;
}
divr[i] = 0.0;
// Remove surface settings
for (i = 0; i < nall; i++)
status[i] &= SURFACEMASK;
}
// loop over neighbors to calculate the average orientation of neighbors
for (ii = 0; ii < inum; ii++) {
@ -424,3 +412,25 @@ void ComputeRHEOSurface::unpack_forward_comm(int n, int first, double *buf)
}
}
}
/* ---------------------------------------------------------------------- */
void ComputeRHEOSurface::grow_arrays(int nmax)
{
int dim = domain->dimension;
// Grow atom variables and reassign pointers
memory->grow(atom->dvector[index_divr], nmax, "atom:rheo_divr");
memory->grow(atom->dvector[index_rsurf], nmax, "atom:rheo_rsurface");
memory->grow(atom->darray[index_nsurf], nmax, dim, "atom:rheo_nsurface");
divr = atom->dvector[index_divr];
rsurface = atom->dvector[index_rsurf];
nsurface = atom->darray[index_nsurf];
// Grow local variables
memory->grow(B, nmax, dim * dim, "rheo/surface:B");
memory->grow(gradC, nmax, dim * dim, "rheo/surface:gradC");
nmax_store = atom->nmax;
}