Cleaned up a bit

This commit is contained in:
Trung Nguyen
2021-09-16 17:30:56 -05:00
parent c0b967054e
commit 6293da7661

View File

@ -169,7 +169,6 @@ void PairAmoebaGPU::polar_real()
host_start, &ilist, &numneigh, cpu_time,
success, felec, off2, atom->q, domain->boxlo,
domain->prd, &tep_pinned);
if (!success)
error->one(FLERR,"Insufficient memory on accelerator");
@ -281,12 +280,6 @@ void PairAmoebaGPU::init_style()
}
}
// select the squared cutoff (off2) for neighbor list builds (the polar term for now)
// NOTE: induce and polar terms are using the same flags here
/*
if (use_ewald) choose(POLAR_LONG);
else choose(POLAR);
*/
double cell_size = sqrt(maxcut) + neighbor->skin;
int maxspecial=0;
@ -298,11 +291,6 @@ void PairAmoebaGPU::init_style()
int tep_size;
int mnf = 5e-2 * neighbor->oneatom;
// set the energy unit conversion factor for polar real-space calculation
double felec = 0.5 * electric / am_dielectric;
int success = amoeba_gpu_init(atom->ntypes+1, max_amtype, pdamp, thole, dirdamp,
special_polar_wscale, special_polar_piscale,
special_polar_pscale, atom->nlocal,