/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
* code that is in double precision.
*/
-#include "../../gmxlib/cuda_tools/vectype_ops.cuh"
+#include "gromacs/gmxlib/cuda_tools/vectype_ops.cuh"
#ifndef NBNXN_CUDA_KERNEL_UTILS_CUH
#define NBNXN_CUDA_KERNEL_UTILS_CUH
#define CL_SIZE_SQ (CL_SIZE * CL_SIZE)
#define FBUF_STRIDE (CL_SIZE_SQ)
+#define ONE_SIXTH_F 0.16666667f
+#define ONE_TWELVETH_F 0.08333333f
+
+
/*! i-cluster interaction mask for a super-cluster with all NCL_PER_SUPERCL bits set */
const unsigned supercl_interaction_mask = ((1U << NCL_PER_SUPERCL) - 1U);
+/*! Apply force switch, force + energy version. */
+static inline __device__
+void calculate_force_switch_F(const cu_nbparam_t nbparam,
+ float c6,
+ float c12,
+ float inv_r,
+ float r2,
+ float *F_invr)
+{
+ float r, r_switch;
+
+ /* force switch constants */
+ float disp_shift_V2 = nbparam.dispersion_shift.c2;
+ float disp_shift_V3 = nbparam.dispersion_shift.c3;
+ float repu_shift_V2 = nbparam.repulsion_shift.c2;
+ float repu_shift_V3 = nbparam.repulsion_shift.c3;
+
+ r = r2 * inv_r;
+ r_switch = r - nbparam.rvdw_switch;
+ r_switch = r_switch >= 0.0f ? r_switch : 0.0f;
+
+ *F_invr +=
+ -c6*(disp_shift_V2 + disp_shift_V3*r_switch)*r_switch*r_switch*inv_r +
+ c12*(-repu_shift_V2 + repu_shift_V3*r_switch)*r_switch*r_switch*inv_r;
+}
+
+/*! Apply force switch, force-only version. */
+static inline __device__
+void calculate_force_switch_F_E(const cu_nbparam_t nbparam,
+ float c6,
+ float c12,
+ float inv_r,
+ float r2,
+ float *F_invr,
+ float *E_lj)
+{
+ float r, r_switch;
+
+ /* force switch constants */
+ float disp_shift_V2 = nbparam.dispersion_shift.c2;
+ float disp_shift_V3 = nbparam.dispersion_shift.c3;
+ float repu_shift_V2 = nbparam.repulsion_shift.c2;
+ float repu_shift_V3 = nbparam.repulsion_shift.c3;
+
+ float disp_shift_F2 = nbparam.dispersion_shift.c2/3;
+ float disp_shift_F3 = nbparam.dispersion_shift.c3/4;
+ float repu_shift_F2 = nbparam.repulsion_shift.c2/3;
+ float repu_shift_F3 = nbparam.repulsion_shift.c3/4;
+
+ r = r2 * inv_r;
+ r_switch = r - nbparam.rvdw_switch;
+ r_switch = r_switch >= 0.0f ? r_switch : 0.0f;
+
+ *F_invr +=
+ -c6*(disp_shift_V2 + disp_shift_V3*r_switch)*r_switch*r_switch*inv_r +
+ c12*(-repu_shift_V2 + repu_shift_V3*r_switch)*r_switch*r_switch*inv_r;
+ *E_lj +=
+ c6*(disp_shift_F2 + disp_shift_F3*r_switch)*r_switch*r_switch*r_switch -
+ c12*(repu_shift_F2 + repu_shift_F3*r_switch)*r_switch*r_switch*r_switch;
+}
+
+/*! Apply potential switch, force-only version. */
+static inline __device__
+void calculate_potential_switch_F(const cu_nbparam_t nbparam,
+ float c6,
+ float c12,
+ float inv_r,
+ float r2,
+ float *F_invr,
+ float *E_lj)
+{
+ float r, r_switch;
+ float sw, dsw;
+
+ /* potential switch constants */
+ float switch_V3 = nbparam.vdw_switch.c3;
+ float switch_V4 = nbparam.vdw_switch.c4;
+ float switch_V5 = nbparam.vdw_switch.c5;
+ float switch_F2 = 3*nbparam.vdw_switch.c3;
+ float switch_F3 = 4*nbparam.vdw_switch.c4;
+ float switch_F4 = 5*nbparam.vdw_switch.c5;
+
+ r = r2 * inv_r;
+ r_switch = r - nbparam.rvdw_switch;
+
+ /* Unlike in the F+E kernel, conditional is faster here */
+ if (r_switch > 0.0f)
+ {
+ sw = 1.0f + (switch_V3 + (switch_V4 + switch_V5*r_switch)*r_switch)*r_switch*r_switch*r_switch;
+ dsw = (switch_F2 + (switch_F3 + switch_F4*r_switch)*r_switch)*r_switch*r_switch;
+
+ *F_invr = (*F_invr)*sw - inv_r*(*E_lj)*dsw;
+ }
+}
+
+/*! Apply potential switch, force + energy version. */
+static inline __device__
+void calculate_potential_switch_F_E(const cu_nbparam_t nbparam,
+ float c6,
+ float c12,
+ float inv_r,
+ float r2,
+ float *F_invr,
+ float *E_lj)
+{
+ float r, r_switch;
+ float sw, dsw;
+
+ /* potential switch constants */
+ float switch_V3 = nbparam.vdw_switch.c3;
+ float switch_V4 = nbparam.vdw_switch.c4;
+ float switch_V5 = nbparam.vdw_switch.c5;
+ float switch_F2 = 3*nbparam.vdw_switch.c3;
+ float switch_F3 = 4*nbparam.vdw_switch.c4;
+ float switch_F4 = 5*nbparam.vdw_switch.c5;
+
+ r = r2 * inv_r;
+ r_switch = r - nbparam.rvdw_switch;
+ r_switch = r_switch >= 0.0f ? r_switch : 0.0f;
+
+ /* Unlike in the F-only kernel, masking is faster here */
+ sw = 1.0f + (switch_V3 + (switch_V4 + switch_V5*r_switch)*r_switch)*r_switch*r_switch*r_switch;
+ dsw = (switch_F2 + (switch_F3 + switch_F4*r_switch)*r_switch)*r_switch*r_switch;
+
+ *F_invr = (*F_invr)*sw - inv_r*(*E_lj)*dsw;
+ *E_lj *= sw;
+}
+
+/*! Calculate LJ-PME grid force contribution with
+ * geometric combination rule.
+ */
+static inline __device__
+void calculate_lj_ewald_comb_geom_F(const cu_nbparam_t nbparam,
+ int typei,
+ int typej,
+ float r2,
+ float inv_r2,
+ float lje_coeff2,
+ float lje_coeff6_6,
+ float *F_invr)
+{
+ float c6grid, inv_r6_nm, cr2, expmcr2, poly;
+
+#ifdef USE_TEXOBJ
+ c6grid = tex1Dfetch<float>(nbparam.nbfp_comb_texobj, 2*typei) * tex1Dfetch<float>(nbparam.nbfp_comb_texobj, 2*typej);
+#else
+ c6grid = tex1Dfetch(nbfp_comb_texref, 2*typei) * tex1Dfetch(nbfp_comb_texref, 2*typej);
+#endif /* USE_TEXOBJ */
+
+ /* Recalculate inv_r6 without exclusion mask */
+ inv_r6_nm = inv_r2*inv_r2*inv_r2;
+ cr2 = lje_coeff2*r2;
+ expmcr2 = expf(-cr2);
+ poly = 1.0f + cr2 + 0.5f*cr2*cr2;
+
+ /* Subtract the grid force from the total LJ force */
+ *F_invr += c6grid*(inv_r6_nm - expmcr2*(inv_r6_nm*poly + lje_coeff6_6))*inv_r2;
+}
+
+/*! Calculate LJ-PME grid force + energy contribution with
+ * geometric combination rule.
+ */
+static inline __device__
+void calculate_lj_ewald_comb_geom_F_E(const cu_nbparam_t nbparam,
+ int typei,
+ int typej,
+ float r2,
+ float inv_r2,
+ float lje_coeff2,
+ float lje_coeff6_6,
+ float int_bit,
+ float *F_invr,
+ float *E_lj)
+{
+ float c6grid, inv_r6_nm, cr2, expmcr2, poly, sh_mask;
+
+#ifdef USE_TEXOBJ
+ c6grid = tex1Dfetch<float>(nbparam.nbfp_comb_texobj, 2*typei) * tex1Dfetch<float>(nbparam.nbfp_comb_texobj, 2*typej);
+#else
+ c6grid = tex1Dfetch(nbfp_comb_texref, 2*typei) * tex1Dfetch(nbfp_comb_texref, 2*typej);
+#endif /* USE_TEXOBJ */
+
+ /* Recalculate inv_r6 without exclusion mask */
+ inv_r6_nm = inv_r2*inv_r2*inv_r2;
+ cr2 = lje_coeff2*r2;
+ expmcr2 = expf(-cr2);
+ poly = 1.0f + cr2 + 0.5f*cr2*cr2;
+
+ /* Subtract the grid force from the total LJ force */
+ *F_invr += c6grid*(inv_r6_nm - expmcr2*(inv_r6_nm*poly + lje_coeff6_6))*inv_r2;
+
+ /* Shift should be applied only to real LJ pairs */
+ sh_mask = nbparam.sh_lj_ewald*int_bit;
+ *E_lj += ONE_SIXTH_F*c6grid*(inv_r6_nm*(1.0f - expmcr2*poly) + sh_mask);
+}
+
+/*! Calculate LJ-PME grid force + energy contribution (if E_lj != NULL) with
+ * Lorentz-Berthelot combination rule.
+ * We use a single F+E kernel with conditional because the performance impact
+ * of this is pretty small and LB on the CPU is anyway very slow.
+ */
+static inline __device__
+void calculate_lj_ewald_comb_LB_F_E(const cu_nbparam_t nbparam,
+ int typei,
+ int typej,
+ float r2,
+ float inv_r2,
+ float lje_coeff2,
+ float lje_coeff6_6,
+ float int_bit,
+ float *F_invr,
+ float *E_lj)
+{
+ float c6grid, inv_r6_nm, cr2, expmcr2, poly;
+ float sigma, sigma2, epsilon;
+
+ /* sigma and epsilon are scaled to give 6*C6 */
+#ifdef USE_TEXOBJ
+ sigma = tex1Dfetch<float>(nbparam.nbfp_comb_texobj, 2*typei ) + tex1Dfetch<float>(nbparam.nbfp_comb_texobj, 2*typej );
+ epsilon = tex1Dfetch<float>(nbparam.nbfp_comb_texobj, 2*typei + 1) * tex1Dfetch<float>(nbparam.nbfp_comb_texobj, 2*typej + 1);
+#else
+ sigma = tex1Dfetch(nbfp_comb_texref, 2*typei ) + tex1Dfetch(nbfp_comb_texref, 2*typej );
+ epsilon = tex1Dfetch(nbfp_comb_texref, 2*typei + 1) * tex1Dfetch(nbfp_comb_texref, 2*typej + 1);
+#endif /* USE_TEXOBJ */
+ sigma2 = sigma*sigma;
+ c6grid = epsilon*sigma2*sigma2*sigma2;
+
+ /* Recalculate inv_r6 without exclusion mask */
+ inv_r6_nm = inv_r2*inv_r2*inv_r2;
+ cr2 = lje_coeff2*r2;
+ expmcr2 = expf(-cr2);
+ poly = 1.0f + cr2 + 0.5f*cr2*cr2;
+
+ /* Subtract the grid force from the total LJ force */
+ *F_invr += c6grid*(inv_r6_nm - expmcr2*(inv_r6_nm*poly + lje_coeff6_6))*inv_r2;
+
+ if (E_lj != NULL)
+ {
+ float sh_mask;
+
+ /* Shift should be applied only to real LJ pairs */
+ sh_mask = nbparam.sh_lj_ewald*int_bit;
+ *E_lj += ONE_SIXTH_F*c6grid*(inv_r6_nm*(1.0f - expmcr2*poly) + sh_mask);
+ }
+}
+
/*! Interpolate Ewald coulomb force using the table through the tex_nbfp texture.
* Original idea: from the OpenMM project
*/
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff