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