#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
+# define EL_EWALD_ANY
#endif
-#if defined EL_EWALD_ANY || defined EL_RF || defined LJ_EWALD || (defined EL_CUTOFF && defined CALC_ENERGIES)
+#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
+# 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
+# define LJ_EWALD
#endif
#if defined LJ_COMB_GEOM || defined LJ_COMB_LB
-#define LJ_COMB
+# define LJ_COMB
#endif
/*
* Note: convenience macros, need to be undef-ed at the end of the file.
*/
#if GMX_PTX_ARCH == 370
- #define NTHREAD_Z (2)
- #define MIN_BLOCKS_PER_MP (16)
+# define NTHREAD_Z (2)
+# define MIN_BLOCKS_PER_MP (16)
#else
- #define NTHREAD_Z (1)
- #define MIN_BLOCKS_PER_MP (16)
+# define NTHREAD_Z (1)
+# define MIN_BLOCKS_PER_MP (16)
#endif /* GMX_PTX_ARCH == 370 */
-#define THREADS_PER_BLOCK (c_clSize*c_clSize*NTHREAD_Z)
+#define THREADS_PER_BLOCK (c_clSize * c_clSize * NTHREAD_Z)
#if GMX_PTX_ARCH >= 350
/**@}*/
__launch_bounds__(THREADS_PER_BLOCK)
#endif /* GMX_PTX_ARCH >= 350 */
#ifdef PRUNE_NBL
-#ifdef CALC_ENERGIES
-__global__ void NB_KERNEL_FUNC_NAME(nbnxn_kernel, _VF_prune_cuda)
+# 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
-__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 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. */
+ ; /* Only do function declaration, omit the function body. */
#else
{
/* convenience variables */
- const nbnxn_sci_t *pl_sci = plist.sci;
-#ifndef PRUNE_NBL
+ 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_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.rlistOuter_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 */
+# 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_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.rlistOuter_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;
-#if NTHREAD_Z == 1
- unsigned int tidxz = 0;
-#else
- unsigned int tidxz = threadIdx.z;
-#endif
- 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
+ unsigned int tidxi = threadIdx.x;
+ unsigned int tidxj = threadIdx.y;
+ unsigned int tidx = threadIdx.y * blockDim.x + threadIdx.x;
+# if NTHREAD_Z == 1
+ unsigned int tidxz = 0;
+# else
+ unsigned int tidxz = threadIdx.z;
+# endif
+ 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
+# 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 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
+# endif
+# ifdef LJ_COMB_LB
float sigma, epsilon;
-#endif
- float int_bit,
- F_invr;
-#ifdef CALC_ENERGIES
+# endif
+ float int_bit, F_invr;
+# ifdef CALC_ENERGIES
float E_lj, E_el;
-#endif
-#if defined CALC_ENERGIES || defined LJ_POT_SWITCH
+# endif
+# if defined CALC_ENERGIES || defined LJ_POT_SWITCH
float E_lj_p;
-#endif
+# endif
unsigned int wexcl, imask, mask_ji;
float4 xqbuf;
float3 xi, xj, rv, f_ij, fcj_buf;
* sm_nextSlotPtr should always be updated to point to the "next slot",
* that is past the last point where data has been stored.
*/
- extern __shared__ char sm_dynamicShmem[];
- char *sm_nextSlotPtr = sm_dynamicShmem;
- static_assert(sizeof(char) == 1, "The shared memory offset calculation assumes that char is 1 byte");
+ extern __shared__ char sm_dynamicShmem[];
+ char* sm_nextSlotPtr = sm_dynamicShmem;
+ static_assert(sizeof(char) == 1,
+ "The shared memory offset calculation assumes that char is 1 byte");
/* shmem buffer for i x+q pre-loading */
- float4 *xqib = (float4 *)sm_nextSlotPtr;
+ float4* xqib = (float4*)sm_nextSlotPtr;
sm_nextSlotPtr += (c_numClPerSupercl * c_clSize * sizeof(*xqib));
/* shmem buffer for cj, for each warp separately */
- int *cjs = (int *)(sm_nextSlotPtr);
+ int* cjs = (int*)(sm_nextSlotPtr);
/* the cjs buffer's use expects a base pointer offset for pairs of warps in the j-concurrent execution */
- cjs += tidxz * c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize;
+ cjs += tidxz * c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize;
sm_nextSlotPtr += (NTHREAD_Z * c_nbnxnGpuClusterpairSplit * c_nbnxnGpuJgroupSize * sizeof(*cjs));
-#ifndef LJ_COMB
+# ifndef LJ_COMB
/* shmem buffer for i atom-type pre-loading */
- int *atib = (int *)sm_nextSlotPtr;
+ int* atib = (int*)sm_nextSlotPtr;
sm_nextSlotPtr += (c_numClPerSupercl * c_clSize * sizeof(*atib));
-#else
+# else
/* shmem buffer for i-atom LJ combination rule parameters */
- float2 *ljcpib = (float2 *)sm_nextSlotPtr;
+ float2* ljcpib = (float2*)sm_nextSlotPtr;
sm_nextSlotPtr += (c_numClPerSupercl * c_clSize * sizeof(*ljcpib));
-#endif
+# endif
/*********************************************************************/
- 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 */
+ 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 */
if (tidxz == 0)
{
ci = sci * c_numClPerSupercl + tidxj;
ai = ci * c_clSize + tidxi;
- float *shiftptr = (float *)&shift_vec[nb_sci.shift];
- xqbuf = xq[ai] + make_float4(LDG(shiftptr), LDG(shiftptr + 1), LDG(shiftptr + 2), 0.0f);
+ float* shiftptr = (float*)&shift_vec[nb_sci.shift];
+ xqbuf = xq[ai] + make_float4(LDG(shiftptr), LDG(shiftptr + 1), LDG(shiftptr + 2), 0.0f);
xqbuf.w *= nbparam.epsfac;
xqib[tidxj * c_clSize + tidxi] = xqbuf;
-#ifndef LJ_COMB
+# ifndef LJ_COMB
/* Pre-load the i-atom types into shared memory */
atib[tidxj * c_clSize + tidxi] = atom_types[ai];
-#else
+# else
/* Pre-load the LJ combination parameters into shared memory */
ljcpib[tidxj * c_clSize + tidxi] = lj_comb[ai];
-#endif
+# endif
}
__syncthreads();
fci_buf[i] = make_float3(0.0f);
}
-#ifdef LJ_EWALD
+# 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
+ 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 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)
+# 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
- #if DISABLE_CUDA_TEXTURES
- E_lj += LDG(&nbparam.nbfp[atom_types[(sci*c_numClPerSupercl + i)*c_clSize + tidxi]*(ntypes + 1)*2]);
- #else
- E_lj += tex1Dfetch<float>(nbparam.nbfp_texobj, atom_types[(sci*c_numClPerSupercl + i)*c_clSize + tidxi]*(ntypes + 1)*2);
- #endif
-#endif
+# 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
+# if DISABLE_CUDA_TEXTURES
+ E_lj += LDG(
+ &nbparam.nbfp[atom_types[(sci * c_numClPerSupercl + i) * c_clSize + tidxi] * (ntypes + 1) * 2]);
+# else
+ E_lj += tex1Dfetch<float>(
+ nbparam.nbfp_texobj,
+ atom_types[(sci * c_numClPerSupercl + i) * c_clSize + tidxi] * (ntypes + 1) * 2);
+# endif
+# endif
}
/* divide the self term(s) equally over the j-threads, then multiply with the coefficients. */
-#ifdef LJ_EWALD
- E_lj /= c_clSize*NTHREAD_Z;
- E_lj *= 0.5f*c_oneSixth*lje_coeff6_6;
-#endif
+# ifdef LJ_EWALD
+ E_lj /= c_clSize * NTHREAD_Z;
+ E_lj *= 0.5f * c_oneSixth * lje_coeff6_6;
+# endif
-#if defined EL_EWALD_ANY || defined EL_RF || defined EL_CUTOFF
+# 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*NTHREAD_Z;
-#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 */
+ E_el /= nbparam.epsfac * c_clSize * NTHREAD_Z;
+# 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 /* EXCLUSION_FORCES */
-#endif /* CALC_ENERGIES */
+# endif /* CALC_ENERGIES */
-#ifdef EXCLUSION_FORCES
+# ifdef EXCLUSION_FORCES
const int nonSelfInteraction = !(nb_sci.shift == CENTRAL & tidxj <= tidxi);
-#endif
+# endif
/* loop over the j clusters = seen by any of the atoms in the current super-cluster;
* The loop stride NTHREAD_Z ensures that consecutive warps-pairs are assigned
*/
for (j4 = cij4_start + tidxz; j4 < cij4_end; j4 += NTHREAD_Z)
{
- 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)];
+ 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
+# ifndef PRUNE_NBL
if (imask)
-#endif
+# 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];
+ cjs[tidxi + tidxj * c_nbnxnGpuJgroupSize / c_splitClSize] = pl_cj4[j4].cj[tidxi];
}
__syncwarp(c_fullWarpMask);
{
mask_ji = (1U << (jm * c_numClPerSupercl));
- cj = cjs[jm + (tidxj & 4) * c_nbnxnGpuJgroupSize/c_splitClSize];
- aj = cj * c_clSize + tidxj;
+ 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
+ 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
+# 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 */
+ ci = sci * c_numClPerSupercl + i; /* i cluster 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);
+ 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);
+ rv = xi - xj;
+ r2 = norm2(rv);
-#ifdef PRUNE_NBL
+# 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. */
{
imask &= ~mask_ji;
}
-#endif
+# endif
int_bit = (wexcl & mask_ji) ? 1.0f : 0.0f;
/* cutoff & exclusion check */
-#ifdef EXCLUSION_FORCES
+# ifdef EXCLUSION_FORCES
if ((r2 < rcoulomb_sq) * (nonSelfInteraction | (ci != cj)))
-#else
+# else
if ((r2 < rcoulomb_sq) * int_bit)
-#endif
+# endif
{
/* load the rest of the i-atom parameters */
- qi = xqbuf.w;
+ qi = xqbuf.w;
-#ifndef LJ_COMB
+# ifndef LJ_COMB
/* LJ 6*C6 and 12*C12 */
- typei = atib[i * c_clSize + tidxi];
+ typei = atib[i * c_clSize + tidxi];
fetch_nbfp_c6_c12(c6, c12, nbparam, ntypes * typei + typej);
-#else
- ljcp_i = ljcpib[i * c_clSize + tidxi];
-#ifdef LJ_COMB_GEOM
- c6 = ljcp_i.x * ljcp_j.x;
- c12 = ljcp_i.y * ljcp_j.y;
-#else
+# else
+ ljcp_i = ljcpib[i * c_clSize + tidxi];
+# 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
+# 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 */
+# 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);
+ 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
+ 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
+ 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 */
+# endif /* EXCLUSION_FORCES */
- F_invr = epsilon * sig_r6 * (sig_r6 - 1.0f) * inv_r2;
-#endif /* !LJ_COMB_LB || CALC_ENERGIES */
+ F_invr = epsilon * sig_r6 * (sig_r6 - 1.0f) * inv_r2;
+# endif /* !LJ_COMB_LB || CALC_ENERGIES */
-#ifdef LJ_FORCE_SWITCH
-#ifdef 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
+# 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
+# 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
+# else
0, &F_invr, nullptr
-#endif /* CALC_ENERGIES */
- );
-#endif /* LJ_EWALD_COMB_GEOM */
-#endif /* LJ_EWALD */
+# endif /* CALC_ENERGIES */
+ );
+# endif /* LJ_EWALD_COMB_GEOM */
+# endif /* LJ_EWALD */
-#ifdef LJ_POT_SWITCH
-#ifdef CALC_ENERGIES
+# ifdef LJ_POT_SWITCH
+# ifdef CALC_ENERGIES
calculate_potential_switch_F_E(nbparam, inv_r, r2, &F_invr, &E_lj_p);
-#else
+# else
calculate_potential_switch_F(nbparam, inv_r, r2, &F_invr, &E_lj_p);
-#endif /* CALC_ENERGIES */
-#endif /* LJ_POT_SWITCH */
+# endif /* CALC_ENERGIES */
+# endif /* LJ_POT_SWITCH */
-#ifdef VDW_CUTOFF_CHECK
+# 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(nbparam, r2 * inv_r)) * 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
+ 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(nbparam, r2 * inv_r))
+ * 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;
+ 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;
reduce_force_j_warp_shfl(fcj_buf, f, tidxi, aj, c_fullWarpMask);
}
}
-#ifdef PRUNE_NBL
+# 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
+# endif
}
// avoid shared memory WAR hazards between loop iterations
__syncwarp(c_fullWarpMask);
/* reduce i forces */
for (i = 0; i < c_numClPerSupercl; i++)
{
- ai = (sci * c_numClPerSupercl + i) * c_clSize + tidxi;
- reduce_force_i_warp_shfl(fci_buf[i], f,
- &fshift_buf, bCalcFshift,
- tidxj, ai, c_fullWarpMask);
+ ai = (sci * c_numClPerSupercl + i) * c_clSize + tidxi;
+ reduce_force_i_warp_shfl(fci_buf[i], f, &fshift_buf, bCalcFshift, tidxj, ai, c_fullWarpMask);
}
/* add up local shift forces into global mem, tidxj indexes x,y,z */
atomicAdd(&(atdat.fshift[nb_sci.shift].x) + (tidxj & 3), fshift_buf);
}
-#ifdef CALC_ENERGIES
+# ifdef CALC_ENERGIES
/* reduce the energies over warps and store into global memory */
reduce_energy_warp_shfl(E_lj, E_el, e_lj, e_el, tidx, c_fullWarpMask);
-#endif
+# endif
}
#endif /* FUNCTION_DECLARATION_ONLY */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff