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Allowed pppm/gpu to fall back to pppm for triclinic boxes

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This commit is contained in:
Trung Nguyen
2020-05-06 12:07:23 -05:00
parent 229203bac0
commit bd87b112b5
1 changed files with 28 additions and 15 deletions
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43
src/GPU/pppm_gpu.cpp
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@ -91,7 +91,6 @@ void PPPM_GPU_API(forces)(double **f);
PPPMGPU::PPPMGPU(LAMMPS *lmp) : PPPM(lmp)
{
triclinic_support = 0;
density_brick_gpu = vd_brick = NULL;
kspace_split = false;
im_real_space = false;
@ -210,15 +209,17 @@ void PPPMGPU::compute(int eflag, int vflag)
cg_peratom->setup();
}
bool success = true;
int flag=PPPM_GPU_API(spread)(nago, atom->nlocal, atom->nlocal +
atom->nghost, atom->x, atom->type, success,
atom->q, domain->boxlo, delxinv, delyinv,
delzinv);
if (!success)
error->one(FLERR,"Insufficient memory on accelerator");
if (flag != 0)
error->one(FLERR,"Out of range atoms - cannot compute PPPM");
if (triclinic == 0) {
bool success = true;
int flag=PPPM_GPU_API(spread)(nago, atom->nlocal, atom->nlocal +
atom->nghost, atom->x, atom->type, success,
atom->q, domain->boxlo, delxinv, delyinv,
delzinv);
if (!success)
error->one(FLERR,"Insufficient memory on accelerator");
if (flag != 0)
error->one(FLERR,"Out of range atoms - cannot compute PPPM");
}
// convert atoms from box to lamda coords
@ -229,9 +230,10 @@ void PPPMGPU::compute(int eflag, int vflag)
}
// If need per-atom energies/virials, also do particle map on host
// concurrently with GPU calculations
// concurrently with GPU calculations,
// or if the box is triclinic, particle map is done on host
if (evflag_atom) {
if (evflag_atom || triclinic) {
// extend size of per-atom arrays if necessary
@ -244,14 +246,24 @@ void PPPMGPU::compute(int eflag, int vflag)
particle_map();
}
// if the box is triclinic,
// map my particle charge onto my local 3d density grid on the host
if (triclinic) make_rho();
double t3 = MPI_Wtime();
// all procs communicate density values from their ghost cells
// to fully sum contribution in their 3d bricks
// remap from 3d decomposition to FFT decomposition
cg->reverse_comm(this,REVERSE_RHO_GPU);
brick2fft_gpu();
if (triclinic == 0) {
cg->reverse_comm(this,REVERSE_RHO_GPU);
brick2fft_gpu();
} else {
cg->reverse_comm(this,REVERSE_RHO);
PPPM::brick2fft();
}
// compute potential gradient on my FFT grid and
// portion of e_long on this proc's FFT grid
@ -279,7 +291,8 @@ void PPPMGPU::compute(int eflag, int vflag)
// calculate the force on my particles
FFT_SCALAR qscale = force->qqrd2e * scale;
PPPM_GPU_API(interp)(qscale);
if (triclinic == 0) PPPM_GPU_API(interp)(qscale);
else fieldforce();
// per-atom energy/virial
// energy includes self-energy correction