/*! i-cluster interaction mask for a super-cluster with all c_nbnxnGpuNumClusterPerSupercluster bits set */
__constant unsigned supercl_interaction_mask = ((1U << c_nbnxnGpuNumClusterPerSupercluster) - 1U);
+/*! Minimum single precision threshold for r^2 to avoid r^-12 overflow. */
+__constant float c_nbnxnMinDistanceSquared = NBNXM_MIN_DISTANCE_SQUARED_VALUE_FLOAT;
+
gmx_opencl_inline void preloadCj4Generic(__local int* sm_cjPreload,
const __global int* gm_cj,
int tidxi,
}
/*! Convert LJ sigma,epsilon parameters to C6,C12. */
-gmx_opencl_inline void convert_sigma_epsilon_to_c6_c12(const float sigma, const float epsilon, float* c6, float* c12)
-{
- float sigma2, sigma6;
-
- sigma2 = sigma * sigma;
- sigma6 = sigma2 * sigma2 * sigma2;
- *c6 = epsilon * sigma6;
- *c12 = *c6 * sigma6;
+gmx_opencl_inline float2 convert_sigma_epsilon_to_c6_c12(const float sigma, const float epsilon)
+{
+ const float sigma2 = sigma * sigma;
+ const float sigma6 = sigma2 * sigma2 * sigma2;
+ const float c6 = epsilon * sigma6;
+ const float2 c6c12 = (float2)(c6, /* c6 */
+ c6 * sigma6); /* c12 */
+ return c6c12;
}
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;
+ const float disp_shift_V2 = nbparam->dispersion_shift.c2;
+ const float disp_shift_V3 = nbparam->dispersion_shift.c3;
+ const float repu_shift_V2 = nbparam->repulsion_shift.c2;
+ const 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;
+ const float r = r2 * inv_r;
+ float 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;
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;
+ const float disp_shift_V2 = nbparam->dispersion_shift.c2;
+ const float disp_shift_V3 = nbparam->dispersion_shift.c3;
+ const float repu_shift_V2 = nbparam->repulsion_shift.c2;
+ const 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;
+ const float disp_shift_F2 = nbparam->dispersion_shift.c2 / 3;
+ const float disp_shift_F3 = nbparam->dispersion_shift.c3 / 4;
+ const float repu_shift_F2 = nbparam->repulsion_shift.c2 / 3;
+ const 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;
+ const float r = r2 * inv_r;
+ float 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;
float* F_invr,
const 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 = nbparam->vdw_switch.c3;
- float switch_F3 = nbparam->vdw_switch.c4;
- float switch_F4 = nbparam->vdw_switch.c5;
+ const float switch_V3 = nbparam->vdw_switch.c3;
+ const float switch_V4 = nbparam->vdw_switch.c4;
+ const float switch_V5 = nbparam->vdw_switch.c5;
+ const float switch_F2 = nbparam->vdw_switch.c3;
+ const float switch_F3 = nbparam->vdw_switch.c4;
+ const float switch_F4 = nbparam->vdw_switch.c5;
- r = r2 * inv_r;
- r_switch = r - nbparam->rvdw_switch;
+ const float r = r2 * inv_r;
+ const float 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;
+ const float sw = 1.0F
+ + (switch_V3 + (switch_V4 + switch_V5 * r_switch) * r_switch) * r_switch
+ * r_switch * r_switch;
+ const float 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;
}
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 = nbparam->vdw_switch.c3;
- float switch_F3 = nbparam->vdw_switch.c4;
- float switch_F4 = nbparam->vdw_switch.c5;
+ const float switch_V3 = nbparam->vdw_switch.c3;
+ const float switch_V4 = nbparam->vdw_switch.c4;
+ const float switch_V5 = nbparam->vdw_switch.c5;
+ const float switch_F2 = nbparam->vdw_switch.c3;
+ const float switch_F3 = nbparam->vdw_switch.c4;
+ const float switch_F4 = nbparam->vdw_switch.c5;
- r = r2 * inv_r;
- r_switch = r - nbparam->rvdw_switch;
- r_switch = r_switch >= 0.0F ? r_switch : 0.0F;
+ const float r = r2 * inv_r;
+ float 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;
+ const float sw =
+ 1.0F + (switch_V3 + (switch_V4 + switch_V5 * r_switch) * r_switch) * r_switch * r_switch * r_switch;
+ const float 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;
float lje_coeff6_6,
float* F_invr)
{
- float c6grid, inv_r6_nm, cr2, expmcr2, poly;
-
- c6grid = nbfp_comb_climg2d[2 * typei] * nbfp_comb_climg2d[2 * typej];
+ const float c6grid = nbfp_comb_climg2d[2 * typei] * nbfp_comb_climg2d[2 * typej];
/* Recalculate inv_r6 without exclusion mask */
- inv_r6_nm = inv_r2 * inv_r2 * inv_r2;
- cr2 = lje_coeff2 * r2;
- expmcr2 = exp(-cr2);
- poly = 1.0F + cr2 + HALF_F * cr2 * cr2;
+ const float inv_r6_nm = inv_r2 * inv_r2 * inv_r2;
+ const float cr2 = lje_coeff2 * r2;
+ const float expmcr2 = exp(-cr2);
+ const float poly = 1.0F + cr2 + HALF_F * 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;
float* F_invr,
float* E_lj)
{
- float c6grid, inv_r6_nm, cr2, expmcr2, poly, sh_mask;
-
- c6grid = nbfp_comb_climg2d[2 * typei] * nbfp_comb_climg2d[2 * typej];
+ const float c6grid = nbfp_comb_climg2d[2 * typei] * nbfp_comb_climg2d[2 * typej];
/* Recalculate inv_r6 without exclusion mask */
- inv_r6_nm = inv_r2 * inv_r2 * inv_r2;
- cr2 = lje_coeff2 * r2;
- expmcr2 = exp(-cr2);
- poly = 1.0F + cr2 + HALF_F * cr2 * cr2;
+ const float inv_r6_nm = inv_r2 * inv_r2 * inv_r2;
+ const float cr2 = lje_coeff2 * r2;
+ const float expmcr2 = exp(-cr2);
+ const float poly = 1.0F + cr2 + HALF_F * 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;
+ const float sh_mask = nbparam->sh_lj_ewald * int_bit;
*E_lj += ONE_SIXTH_F * c6grid * (inv_r6_nm * (1.0F - expmcr2 * poly) + sh_mask);
}
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 */
- sigma = nbfp_comb_climg2d[2 * typei] + nbfp_comb_climg2d[2 * typej];
+ const float sigma = nbfp_comb_climg2d[2 * typei] + nbfp_comb_climg2d[2 * typej];
- epsilon = nbfp_comb_climg2d[2 * typei + 1] * nbfp_comb_climg2d[2 * typej + 1];
+ const float epsilon = nbfp_comb_climg2d[2 * typei + 1] * nbfp_comb_climg2d[2 * typej + 1];
- sigma2 = sigma * sigma;
- c6grid = epsilon * sigma2 * sigma2 * sigma2;
+ const float sigma2 = sigma * sigma;
+ const float 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 = exp(-cr2);
- poly = 1.0F + cr2 + HALF_F * cr2 * cr2;
+ const float inv_r6_nm = inv_r2 * inv_r2 * inv_r2;
+ const float cr2 = lje_coeff2 * r2;
+ const float expmcr2 = exp(-cr2);
+ const float poly = 1.0F + cr2 + HALF_F * 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 (with_E_lj)
{
- float sh_mask;
/* Shift should be applied only to real LJ pairs */
- sh_mask = nbparam->sh_lj_ewald * int_bit;
+ const float sh_mask = nbparam->sh_lj_ewald * int_bit;
*E_lj += ONE_SIXTH_F * c6grid * (inv_r6_nm * (1.0F - expmcr2 * poly) + sh_mask);
}
}
const float FD1 = 0.50736591960530292870F;
const float FD0 = 1.0F;
- float z4;
- float polyFN0, polyFN1, polyFD0, polyFD1;
-
- z4 = z2 * z2;
+ const float z4 = z2 * z2;
- polyFD0 = FD4 * z4 + FD2;
- polyFD1 = FD3 * z4 + FD1;
- polyFD0 = polyFD0 * z4 + FD0;
- polyFD0 = polyFD1 * z2 + polyFD0;
+ float polyFD0 = FD4 * z4 + FD2;
+ float polyFD1 = FD3 * z4 + FD1;
+ polyFD0 = polyFD0 * z4 + FD0;
+ polyFD0 = polyFD1 * z2 + polyFD0;
polyFD0 = 1.0F / polyFD0;
- polyFN0 = FN6 * z4 + FN4;
- polyFN1 = FN5 * z4 + FN3;
- polyFN0 = polyFN0 * z4 + FN2;
- polyFN1 = polyFN1 * z4 + FN1;
- polyFN0 = polyFN0 * z4 + FN0;
- polyFN0 = polyFN1 * z2 + polyFN0;
+ float polyFN0 = FN6 * z4 + FN4;
+ float polyFN1 = FN5 * z4 + FN3;
+ polyFN0 = polyFN0 * z4 + FN2;
+ polyFN1 = polyFN1 * z4 + FN1;
+ polyFN0 = polyFN0 * z4 + FN0;
+ polyFN0 = polyFN1 * z2 + polyFN0;
return polyFN0 * polyFD0;
}
volatile __global float* e_el,
int tidx)
{
- int j;
-
int i = WARP_SIZE / 2;
/* Can't just use i as loop variable because than nvcc refuses to unroll. */
- for (j = WARP_SIZE_LOG2 - 1; j > 0; j--)
+ for (int j = WARP_SIZE_LOG2 - 1; j > 0; j--)
{
if (tidx < i)
{
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff