--- /dev/null
- #ifdef LJ_POT_SWITCH
- #ifdef CALC_ENERGIES
- calculate_potential_switch_F_E(nbparam, c6, c12, inv_r, r2, &F_invr, &E_lj_p);
- #else
- calculate_potential_switch_F(nbparam, c6, c12, inv_r, r2, &F_invr, &E_lj_p);
- #endif /* CALC_ENERGIES */
- #endif /* LJ_POT_SWITCH */
-
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2012,2013,2014,2015,2016, 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+/*! \internal \file
+ * \brief
+ * CUDA non-bonded kernel used through preprocessor-based code generation
+ * of multiple kernel flavors for CC 2.x, see nbnxn_cuda_kernels.cuh.
+ *
+ * NOTE: No include fence as it is meant to be included multiple times.
+ *
+ * \author Szilárd Páll <pall.szilard@gmail.com>
+ * \author Berk Hess <hess@kth.se>
+ * \ingroup module_mdlib
+ */
+
+#include "gromacs/gpu_utils/cuda_arch_utils.cuh"
+#include "gromacs/math/utilities.h"
+#include "gromacs/pbcutil/ishift.h"
+/* Note that floating-point constants in CUDA code should be suffixed
+ * with f (e.g. 0.5f), to stop the compiler producing intermediate
+ * code that is in double precision.
+ */
+
+#if GMX_PTX_ARCH >= 300
+#error "nbnxn_cuda_kernel_fermi.cuh included with GMX_PTX_ARCH >= 300"
+#endif
+
+#if defined EL_EWALD_ANA || defined EL_EWALD_TAB
+/* Note: convenience macro, needs to be undef-ed at the end of the file. */
+#define EL_EWALD_ANY
+#endif
+
+#if defined EL_EWALD_ANY || defined EL_RF || defined LJ_EWALD || (defined EL_CUTOFF && defined CALC_ENERGIES)
+/* Macro to control the calculation of exclusion forces in the kernel
+ * We do that with Ewald (elec/vdw) and RF. Cut-off only has exclusion
+ * energy terms.
+ *
+ * Note: convenience macro, needs to be undef-ed at the end of the file.
+ */
+#define EXCLUSION_FORCES
+#endif
+
+#if defined LJ_EWALD_COMB_GEOM || defined LJ_EWALD_COMB_LB
+/* Note: convenience macro, needs to be undef-ed at the end of the file. */
+#define LJ_EWALD
+#endif
+
+#if defined LJ_COMB_GEOM || defined LJ_COMB_LB
+#define LJ_COMB
+#endif
+
+/*
+ Kernel launch parameters:
+ - #blocks = #pair lists, blockId = pair list Id
+ - #threads = c_clSize^2
+ - shmem = see nbnxn_cuda.cu:calc_shmem_required()
+
+ Each thread calculates an i force-component taking one pair of i-j atoms.
+ */
+
+/**@{*/
+/*! \brief Definition of kernel launch configuration parameters for CC 2.x.
+ */
+
+/* Kernel launch bounds, 16 blocks/multiprocessor can be kept in flight. */
+#define THREADS_PER_BLOCK (c_clSize*c_clSize)
+
+__launch_bounds__(THREADS_PER_BLOCK)
+#ifdef PRUNE_NBL
+#ifdef CALC_ENERGIES
+__global__ void NB_KERNEL_FUNC_NAME(nbnxn_kernel, _VF_prune_cuda)
+#else
+__global__ void NB_KERNEL_FUNC_NAME(nbnxn_kernel, _F_prune_cuda)
+#endif /* CALC_ENERGIES */
+#else
+#ifdef CALC_ENERGIES
+__global__ void NB_KERNEL_FUNC_NAME(nbnxn_kernel, _VF_cuda)
+#else
+__global__ void NB_KERNEL_FUNC_NAME(nbnxn_kernel, _F_cuda)
+#endif /* CALC_ENERGIES */
+#endif /* PRUNE_NBL */
+(const cu_atomdata_t atdat,
+ const cu_nbparam_t nbparam,
+ const cu_plist_t plist,
+ bool bCalcFshift)
+#ifdef FUNCTION_DECLARATION_ONLY
+; /* Only do function declaration, omit the function body. */
+#else
+{
+ /* convenience variables */
+ const nbnxn_sci_t *pl_sci = plist.sci;
+#ifndef PRUNE_NBL
+ const
+#endif
+ nbnxn_cj4_t *pl_cj4 = plist.cj4;
+ const nbnxn_excl_t *excl = plist.excl;
+#ifndef LJ_COMB
+ const int *atom_types = atdat.atom_types;
+ int ntypes = atdat.ntypes;
+#else
+ const float2 *lj_comb = atdat.lj_comb;
+ float2 ljcp_i, ljcp_j;
+#endif
+ const float4 *xq = atdat.xq;
+ float3 *f = atdat.f;
+ const float3 *shift_vec = atdat.shift_vec;
+ float rcoulomb_sq = nbparam.rcoulomb_sq;
+#ifdef VDW_CUTOFF_CHECK
+ float rvdw_sq = nbparam.rvdw_sq;
+ float vdw_in_range;
+#endif
+#ifdef LJ_EWALD
+ float lje_coeff2, lje_coeff6_6;
+#endif
+#ifdef EL_RF
+ float two_k_rf = nbparam.two_k_rf;
+#endif
+#ifdef EL_EWALD_TAB
+ float coulomb_tab_scale = nbparam.coulomb_tab_scale;
+#endif
+#ifdef EL_EWALD_ANA
+ float beta2 = nbparam.ewald_beta*nbparam.ewald_beta;
+ float beta3 = nbparam.ewald_beta*nbparam.ewald_beta*nbparam.ewald_beta;
+#endif
+#ifdef PRUNE_NBL
+ float rlist_sq = nbparam.rlist_sq;
+#endif
+
+#ifdef CALC_ENERGIES
+#ifdef EL_EWALD_ANY
+ float beta = nbparam.ewald_beta;
+ float ewald_shift = nbparam.sh_ewald;
+#else
+ float c_rf = nbparam.c_rf;
+#endif /* EL_EWALD_ANY */
+ float *e_lj = atdat.e_lj;
+ float *e_el = atdat.e_el;
+#endif /* CALC_ENERGIES */
+
+ /* thread/block/warp id-s */
+ unsigned int tidxi = threadIdx.x;
+ unsigned int tidxj = threadIdx.y;
+ unsigned int tidx = threadIdx.y * blockDim.x + threadIdx.x;
+ unsigned int bidx = blockIdx.x;
+ unsigned int widx = tidx / warp_size; /* warp index */
+
+ int sci, ci, cj,
+ ai, aj,
+ cij4_start, cij4_end;
+#ifndef LJ_COMB
+ int typei, typej;
+#endif
+ int i, jm, j4, wexcl_idx;
+ float qi, qj_f,
+ r2, inv_r, inv_r2;
+#if !defined LJ_COMB_LB || defined CALC_ENERGIES
+ float inv_r6, c6, c12;
+#endif
+#ifdef LJ_COMB_LB
+ float sigma, epsilon;
+#endif
+ float int_bit,
+ F_invr;
+#ifdef CALC_ENERGIES
+ float E_lj, E_el;
+#endif
+#if defined CALC_ENERGIES || defined LJ_POT_SWITCH
+ float E_lj_p;
+#endif
+ unsigned int wexcl, imask, mask_ji;
+ float4 xqbuf;
+ float3 xi, xj, rv, f_ij, fcj_buf;
+ float3 fci_buf[c_numClPerSupercl]; /* i force buffer */
+ nbnxn_sci_t nb_sci;
+
+ /*! i-cluster interaction mask for a super-cluster with all c_numClPerSupercl=8 bits set */
+ const unsigned superClInteractionMask = ((1U << c_numClPerSupercl) - 1U);
+
+ /* shmem buffer for i x+q pre-loading */
+ extern __shared__ float4 xqib[];
+
+ /* shmem buffer for cj, for each warp separately */
+ int *cjs = ((int *)(xqib + c_numClPerSupercl * c_clSize));
+ /* shmem j force buffer */
+ float *f_buf = (float *)(cjs + c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize);
+
+ nb_sci = pl_sci[bidx]; /* my i super-cluster's index = current bidx */
+ sci = nb_sci.sci; /* super-cluster */
+ cij4_start = nb_sci.cj4_ind_start; /* first ...*/
+ cij4_end = nb_sci.cj4_ind_end; /* and last index of j clusters */
+
+ {
+ /* Pre-load i-atom x and q into shared memory */
+ ci = sci * c_numClPerSupercl + tidxj;
+ ai = ci * c_clSize + tidxi;
+
+ xqbuf = xq[ai] + shift_vec[nb_sci.shift];
+ xqbuf.w *= nbparam.epsfac;
+ xqib[tidxj * c_clSize + tidxi] = xqbuf;
+ }
+ __syncthreads();
+
+ for (i = 0; i < c_numClPerSupercl; i++)
+ {
+ fci_buf[i] = make_float3(0.0f);
+ }
+
+#ifdef LJ_EWALD
+ /* TODO: we are trading registers with flops by keeping lje_coeff-s, try re-calculating it later */
+ lje_coeff2 = nbparam.ewaldcoeff_lj*nbparam.ewaldcoeff_lj;
+ lje_coeff6_6 = lje_coeff2*lje_coeff2*lje_coeff2*c_oneSixth;
+#endif
+
+
+#ifdef CALC_ENERGIES
+ E_lj = 0.0f;
+ E_el = 0.0f;
+
+#ifdef EXCLUSION_FORCES /* Ewald or RF */
+ if (nb_sci.shift == CENTRAL && pl_cj4[cij4_start].cj[0] == sci*c_numClPerSupercl)
+ {
+ /* we have the diagonal: add the charge and LJ self interaction energy term */
+ for (i = 0; i < c_numClPerSupercl; i++)
+ {
+#if defined EL_EWALD_ANY || defined EL_RF || defined EL_CUTOFF
+ qi = xqib[i * c_clSize + tidxi].w;
+ E_el += qi*qi;
+#endif
+
+#ifdef LJ_EWALD
+ E_lj += tex1Dfetch(nbfp_texref, atom_types[(sci*c_numClPerSupercl + i)*c_clSize + tidxi]*(ntypes + 1)*2);
+#endif
+ }
+
+ /* divide the self term(s) equally over the j-threads, then multiply with the coefficients. */
+#ifdef LJ_EWALD
+ E_lj /= c_clSize;
+ E_lj *= 0.5f*c_oneSixth*lje_coeff6_6;
+#endif
+
+#if defined EL_EWALD_ANY || defined EL_RF || defined EL_CUTOFF
+ /* Correct for epsfac^2 due to adding qi^2 */
+ E_el /= nbparam.epsfac*c_clSize;
+#if defined EL_RF || defined EL_CUTOFF
+ E_el *= -0.5f*c_rf;
+#else
+ E_el *= -beta*M_FLOAT_1_SQRTPI; /* last factor 1/sqrt(pi) */
+#endif
+#endif /* EL_EWALD_ANY || defined EL_RF || defined EL_CUTOFF */
+ }
+#endif /* EXCLUSION_FORCES */
+
+#endif /* CALC_ENERGIES */
+
+ /* loop over the j clusters = seen by any of the atoms in the current super-cluster */
+ for (j4 = cij4_start; j4 < cij4_end; j4++)
+ {
+ wexcl_idx = pl_cj4[j4].imei[widx].excl_ind;
+ imask = pl_cj4[j4].imei[widx].imask;
+ wexcl = excl[wexcl_idx].pair[(tidx) & (warp_size - 1)];
+
+#ifndef PRUNE_NBL
+ if (imask)
+#endif
+ {
+ /* Pre-load cj into shared memory on both warps separately */
+ if ((tidxj == 0 || tidxj == 4) && tidxi < c_nbnxnGpuJgroupSize)
+ {
+ cjs[tidxi + tidxj * c_nbnxnGpuJgroupSize/c_splitClSize] = pl_cj4[j4].cj[tidxi];
+ }
+
+ /* Unrolling this loop with pruning leads to register spilling;
+ Tested with up to nvcc 7.5 */
+#if !defined PRUNE_NBL
+#pragma unroll 4
+#endif
+ for (jm = 0; jm < c_nbnxnGpuJgroupSize; jm++)
+ {
+ if (imask & (superClInteractionMask << (jm * c_numClPerSupercl)))
+ {
+ mask_ji = (1U << (jm * c_numClPerSupercl));
+
+ cj = cjs[jm + (tidxj & 4) * c_nbnxnGpuJgroupSize/c_splitClSize];
+ aj = cj * c_clSize + tidxj;
+
+ /* load j atom data */
+ xqbuf = xq[aj];
+ xj = make_float3(xqbuf.x, xqbuf.y, xqbuf.z);
+ qj_f = xqbuf.w;
+#ifndef LJ_COMB
+ typej = atom_types[aj];
+#else
+ ljcp_j = lj_comb[aj];
+#endif
+
+ fcj_buf = make_float3(0.0f);
+
+#if !defined PRUNE_NBL
+#pragma unroll 8
+#endif
+ for (i = 0; i < c_numClPerSupercl; i++)
+ {
+ if (imask & mask_ji)
+ {
+ ci = sci * c_numClPerSupercl + i; /* i cluster index */
+ ai = ci * c_clSize + tidxi; /* i atom index */
+
+ /* all threads load an atom from i cluster ci into shmem! */
+ xqbuf = xqib[i * c_clSize + tidxi];
+ xi = make_float3(xqbuf.x, xqbuf.y, xqbuf.z);
+
+ /* distance between i and j atoms */
+ rv = xi - xj;
+ r2 = norm2(rv);
+
+#ifdef PRUNE_NBL
+ /* If _none_ of the atoms pairs are in cutoff range,
+ the bit corresponding to the current
+ cluster-pair in imask gets set to 0. */
+ if (!__any(r2 < rlist_sq))
+ {
+ imask &= ~mask_ji;
+ }
+#endif
+
+ int_bit = (wexcl & mask_ji) ? 1.0f : 0.0f;
+
+ /* cutoff & exclusion check */
+#ifdef EXCLUSION_FORCES
+ if (r2 < rcoulomb_sq *
+ (nb_sci.shift != CENTRAL || ci != cj || tidxj > tidxi))
+#else
+ if (r2 < rcoulomb_sq * int_bit)
+#endif
+ {
+ /* load the rest of the i-atom parameters */
+ qi = xqbuf.w;
+
+#ifndef LJ_COMB
+ /* LJ 6*C6 and 12*C12 */
+ typei = atom_types[ai];
+ c6 = tex1Dfetch(nbfp_texref, 2 * (ntypes * typei + typej));
+ c12 = tex1Dfetch(nbfp_texref, 2 * (ntypes * typei + typej) + 1);
+#else
+ ljcp_i = lj_comb[ai];
+#ifdef LJ_COMB_GEOM
+ c6 = ljcp_i.x * ljcp_j.x;
+ c12 = ljcp_i.y * ljcp_j.y;
+#else
+ /* LJ 2^(1/6)*sigma and 12*epsilon */
+ sigma = ljcp_i.x + ljcp_j.x;
+ epsilon = ljcp_i.y * ljcp_j.y;
+#if defined CALC_ENERGIES || defined LJ_FORCE_SWITCH || defined LJ_POT_SWITCH
+ convert_sigma_epsilon_to_c6_c12(sigma, epsilon, &c6, &c12);
+#endif
+#endif /* LJ_COMB_GEOM */
+#endif /* LJ_COMB */
+
+ // Ensure distance do not become so small that r^-12 overflows
+ r2 = max(r2, NBNXN_MIN_RSQ);
+
+ inv_r = rsqrt(r2);
+ inv_r2 = inv_r * inv_r;
+#if !defined LJ_COMB_LB || defined CALC_ENERGIES
+ inv_r6 = inv_r2 * inv_r2 * inv_r2;
+#ifdef EXCLUSION_FORCES
+ /* We could mask inv_r2, but with Ewald
+ * masking both inv_r6 and F_invr is faster */
+ inv_r6 *= int_bit;
+#endif /* EXCLUSION_FORCES */
+
+ F_invr = inv_r6 * (c12 * inv_r6 - c6) * inv_r2;
+#if defined CALC_ENERGIES || defined LJ_POT_SWITCH
+ E_lj_p = int_bit * (c12 * (inv_r6 * inv_r6 + nbparam.repulsion_shift.cpot)*c_oneTwelveth -
+ c6 * (inv_r6 + nbparam.dispersion_shift.cpot)*c_oneSixth);
+#endif
+#else /* !LJ_COMB_LB || CALC_ENERGIES */
+ float sig_r = sigma*inv_r;
+ float sig_r2 = sig_r*sig_r;
+ float sig_r6 = sig_r2*sig_r2*sig_r2;
+#ifdef EXCLUSION_FORCES
+ sig_r6 *= int_bit;
+#endif /* EXCLUSION_FORCES */
+
+ F_invr = epsilon * sig_r6 * (sig_r6 - 1.0f) * inv_r2;
+#endif /* !LJ_COMB_LB || CALC_ENERGIES */
+
+#ifdef LJ_FORCE_SWITCH
+#ifdef CALC_ENERGIES
+ calculate_force_switch_F_E(nbparam, c6, c12, inv_r, r2, &F_invr, &E_lj_p);
+#else
+ calculate_force_switch_F(nbparam, c6, c12, inv_r, r2, &F_invr);
+#endif /* CALC_ENERGIES */
+#endif /* LJ_FORCE_SWITCH */
+
+
+#ifdef LJ_EWALD
+#ifdef LJ_EWALD_COMB_GEOM
+#ifdef CALC_ENERGIES
+ calculate_lj_ewald_comb_geom_F_E(nbparam, typei, typej, r2, inv_r2, lje_coeff2, lje_coeff6_6, int_bit, &F_invr, &E_lj_p);
+#else
+ calculate_lj_ewald_comb_geom_F(nbparam, typei, typej, r2, inv_r2, lje_coeff2, lje_coeff6_6, &F_invr);
+#endif /* CALC_ENERGIES */
+#elif defined LJ_EWALD_COMB_LB
+ calculate_lj_ewald_comb_LB_F_E(nbparam, typei, typej, r2, inv_r2, lje_coeff2, lje_coeff6_6,
+#ifdef CALC_ENERGIES
+ int_bit, &F_invr, &E_lj_p
+#else
+ 0, &F_invr, NULL
+#endif /* CALC_ENERGIES */
+ );
+#endif /* LJ_EWALD_COMB_GEOM */
+#endif /* LJ_EWALD */
+
++#ifdef LJ_POT_SWITCH
++#ifdef CALC_ENERGIES
++ calculate_potential_switch_F_E(nbparam, c6, c12, inv_r, r2, &F_invr, &E_lj_p);
++#else
++ calculate_potential_switch_F(nbparam, c6, c12, inv_r, r2, &F_invr, &E_lj_p);
++#endif /* CALC_ENERGIES */
++#endif /* LJ_POT_SWITCH */
++
+#ifdef VDW_CUTOFF_CHECK
+ /* Separate VDW cut-off check to enable twin-range cut-offs
+ * (rvdw < rcoulomb <= rlist)
+ */
+ vdw_in_range = (r2 < rvdw_sq) ? 1.0f : 0.0f;
+ F_invr *= vdw_in_range;
+#ifdef CALC_ENERGIES
+ E_lj_p *= vdw_in_range;
+#endif
+#endif /* VDW_CUTOFF_CHECK */
+
+#ifdef CALC_ENERGIES
+ E_lj += E_lj_p;
+#endif
+
+
+#ifdef EL_CUTOFF
+#ifdef EXCLUSION_FORCES
+ F_invr += qi * qj_f * int_bit * inv_r2 * inv_r;
+#else
+ F_invr += qi * qj_f * inv_r2 * inv_r;
+#endif
+#endif
+#ifdef EL_RF
+ F_invr += qi * qj_f * (int_bit*inv_r2 * inv_r - two_k_rf);
+#endif
+#if defined EL_EWALD_ANA
+ F_invr += qi * qj_f * (int_bit*inv_r2*inv_r + pmecorrF(beta2*r2)*beta3);
+#elif defined EL_EWALD_TAB
+ F_invr += qi * qj_f * (int_bit*inv_r2 -
+ interpolate_coulomb_force_r(r2 * inv_r, coulomb_tab_scale)) * inv_r;
+#endif /* EL_EWALD_ANA/TAB */
+
+#ifdef CALC_ENERGIES
+#ifdef EL_CUTOFF
+ E_el += qi * qj_f * (int_bit*inv_r - c_rf);
+#endif
+#ifdef EL_RF
+ E_el += qi * qj_f * (int_bit*inv_r + 0.5f * two_k_rf * r2 - c_rf);
+#endif
+#ifdef EL_EWALD_ANY
+ /* 1.0f - erff is faster than erfcf */
+ E_el += qi * qj_f * (inv_r * (int_bit - erff(r2 * inv_r * beta)) - int_bit * ewald_shift);
+#endif /* EL_EWALD_ANY */
+#endif
+ f_ij = rv * F_invr;
+
+ /* accumulate j forces in registers */
+ fcj_buf -= f_ij;
+
+ /* accumulate i forces in registers */
+ fci_buf[i] += f_ij;
+ }
+ }
+
+ /* shift the mask bit by 1 */
+ mask_ji += mask_ji;
+ }
+
+ /* reduce j forces */
+ /* store j forces in shmem */
+ f_buf[ tidx] = fcj_buf.x;
+ f_buf[ c_fbufStride + tidx] = fcj_buf.y;
+ f_buf[2 * c_fbufStride + tidx] = fcj_buf.z;
+
+ reduce_force_j_generic(f_buf, f, tidxi, tidxj, aj);
+ }
+ }
+#ifdef PRUNE_NBL
+ /* Update the imask with the new one which does not contain the
+ out of range clusters anymore. */
+ pl_cj4[j4].imei[widx].imask = imask;
+#endif
+ }
+ }
+
+ /* skip central shifts when summing shift forces */
+ if (nb_sci.shift == CENTRAL)
+ {
+ bCalcFshift = false;
+ }
+
+ float fshift_buf = 0.0f;
+
+ /* reduce i forces */
+ for (i = 0; i < c_numClPerSupercl; i++)
+ {
+ ai = (sci * c_numClPerSupercl + i) * c_clSize + tidxi;
+ f_buf[ tidx] = fci_buf[i].x;
+ f_buf[ c_fbufStride + tidx] = fci_buf[i].y;
+ f_buf[2 * c_fbufStride + tidx] = fci_buf[i].z;
+ __syncthreads();
+ reduce_force_i(f_buf, f,
+ &fshift_buf, bCalcFshift,
+ tidxi, tidxj, ai);
+ __syncthreads();
+ }
+
+ /* add up local shift forces into global mem, tidxj indexes x,y,z */
+ if (bCalcFshift && tidxj < 3)
+ {
+ atomicAdd(&(atdat.fshift[nb_sci.shift].x) + tidxj, fshift_buf);
+ }
+
+#ifdef CALC_ENERGIES
+ /* flush the energies to shmem and reduce them */
+ f_buf[ tidx] = E_lj;
+ f_buf[c_fbufStride + tidx] = E_el;
+ reduce_energy_pow2(f_buf + (tidx & warp_size), e_lj, e_el, tidx & ~warp_size);
+#endif
+}
+#endif /* FUNCTION_DECLARATION_ONLY */
+
+#undef THREADS_PER_BLOCK
+
+#undef EL_EWALD_ANY
+#undef EXCLUSION_FORCES
+#undef LJ_EWALD
+
+#undef LJ_COMB
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff