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always initialize arrays with extra grid points for non-periodic to support switching with change_box

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Axel Kohlmeyer
2022-02-10 15:57:41 -05:00
parent 9b1a267d85
commit e94854d54f
1 changed files with 13 additions and 28 deletions
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41
src/KSPACE/msm.cpp
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@ -1108,8 +1108,7 @@ void MSM::set_grid_global()
levels = xlevels = ylevels = zlevels = 2;
nx_max = ny_max = nz_max = 2;
if (gridflag)
error->warning(FLERR,
"MSM mesh too small, increasing to 2 points in each direction");
error->warning(FLERR,"MSM mesh too small, increasing to 2 points in each direction");
}
// omit top grid level for periodic systems
@ -1142,33 +1141,19 @@ void MSM::set_grid_global()
error->all(FLERR,"MSM grid is too large");
// compute number of extra grid points needed for non-periodic boundary conditions
// need to always do this, so we can handle the case of switching from periodic
// to non-periodic.
if (domain->nonperiodic) {
alpha[0] = -(order/2 - 1);
betax[0] = nx_msm[0] + (order/2 - 1);
betay[0] = ny_msm[0] + (order/2 - 1);
betaz[0] = nz_msm[0] + (order/2 - 1);
for (int n = 1; n < levels; n++) {
alpha[n] = -((-alpha[n-1]+1)/2) - (order/2 - 1);
betax[n] = ((betax[n-1]+1)/2) + (order/2 - 1);
betay[n] = ((betay[n-1]+1)/2) + (order/2 - 1);
betaz[n] = ((betaz[n-1]+1)/2) + (order/2 - 1);
}
alpha[0] = -(order/2 - 1);
betax[0] = nx_msm[0] + (order/2 - 1);
betay[0] = ny_msm[0] + (order/2 - 1);
betaz[0] = nz_msm[0] + (order/2 - 1);
for (int n = 1; n < levels; n++) {
alpha[n] = -((-alpha[n-1]+1)/2) - (order/2 - 1);
betax[n] = ((betax[n-1]+1)/2) + (order/2 - 1);
betay[n] = ((betay[n-1]+1)/2) + (order/2 - 1);
betaz[n] = ((betaz[n-1]+1)/2) + (order/2 - 1);
}
if (domain->nonperiodic) {
alpha[0] = -(order/2 - 1);
betax[0] = nx_msm[0] + (order/2 - 1);
betay[0] = ny_msm[0] + (order/2 - 1);
betaz[0] = nz_msm[0] + (order/2 - 1);
for (int n = 1; n < levels; n++) {
alpha[n] = -((-alpha[n-1]+1)/2) - (order/2 - 1);
betax[n] = ((betax[n-1]+1)/2) + (order/2 - 1);
betay[n] = ((betay[n-1]+1)/2) + (order/2 - 1);
betaz[n] = ((betaz[n-1]+1)/2) + (order/2 - 1);
}
}
}
/* ----------------------------------------------------------------------
@ -3272,7 +3257,7 @@ void MSM::get_g_direct_top(int n)
int nmax_top = 8*(nx+1)*(ny*1)*(nz+1);
if (g_direct_top) memory->destroy(g_direct_top);
memory->destroy(g_direct_top);
memory->create(g_direct_top,nmax_top,"msm:g_direct_top");
double a = cutoff;