#define USE_SUBGROUP_PRELOAD HAVE_INTEL_SUBGROUP
/* 1.0 / sqrt(M_PI) */
-#define M_FLOAT_1_SQRTPI 0.564189583547756f
+#define M_FLOAT_1_SQRTPI 0.564189583547756F
//-------------------
# 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
+# define ONE_SIXTH_F 0.16666667F
+# define ONE_TWELVETH_F 0.08333333F
+# define HALF_F 0.5F
# ifdef __GNUC__
r = r2 * inv_r;
r_switch = r - nbparam->rvdw_switch;
- r_switch = r_switch >= 0.0f ? r_switch : 0.0f;
+ 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;
r = r2 * inv_r;
r_switch = r - nbparam->rvdw_switch;
- r_switch = r_switch >= 0.0f ? r_switch : 0.0f;
+ 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;
r_switch = r - nbparam->rvdw_switch;
/* Unlike in the F+E kernel, conditional is faster here */
- if (r_switch > 0.0f)
+ if (r_switch > 0.0F)
{
- sw = 1.0f + (switch_V3 + (switch_V4 + switch_V5 * r_switch) * r_switch) * r_switch * r_switch * r_switch;
+ 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;
r = r2 * inv_r;
r_switch = r - nbparam->rvdw_switch;
- r_switch = r_switch >= 0.0f ? r_switch : 0.0f;
+ 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;
+ 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;
inv_r6_nm = inv_r2 * inv_r2 * inv_r2;
cr2 = lje_coeff2 * r2;
expmcr2 = exp(-cr2);
- poly = 1.0f + cr2 + 0.5f * cr2 * cr2;
+ 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;
inv_r6_nm = inv_r2 * inv_r2 * inv_r2;
cr2 = lje_coeff2 * r2;
expmcr2 = exp(-cr2);
- poly = 1.0f + cr2 + 0.5f * cr2 * cr2;
+ 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;
- *E_lj += ONE_SIXTH_F * c6grid * (inv_r6_nm * (1.0f - expmcr2 * poly) + sh_mask);
+ *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
inv_r6_nm = inv_r2 * inv_r2 * inv_r2;
cr2 = lje_coeff2 * r2;
expmcr2 = exp(-cr2);
- poly = 1.0f + cr2 + 0.5f * cr2 * cr2;
+ 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;
- *E_lj += ONE_SIXTH_F * c6grid * (inv_r6_nm * (1.0f - expmcr2 * poly) + sh_mask);
+ *E_lj += ONE_SIXTH_F * c6grid * (inv_r6_nm * (1.0F - expmcr2 * poly) + sh_mask);
}
}
{
float normalized = scale * r;
int index = (int)normalized;
- float fract2 = normalized - index;
- float fract1 = 1.0f - fract2;
+ float fract2 = normalized - (float)index;
+ float fract1 = 1.0F - fract2;
return fract1 * coulomb_tab_climg2d[index] + fract2 * coulomb_tab_climg2d[index + 1];
}
/*! Calculate analytical Ewald correction term. */
gmx_opencl_inline float pmecorrF(float z2)
{
- const float FN6 = -1.7357322914161492954e-8f;
- const float FN5 = 1.4703624142580877519e-6f;
- const float FN4 = -0.000053401640219807709149f;
- const float FN3 = 0.0010054721316683106153f;
- const float FN2 = -0.019278317264888380590f;
- const float FN1 = 0.069670166153766424023f;
- const float FN0 = -0.75225204789749321333f;
+ const float FN6 = -1.7357322914161492954e-8F;
+ const float FN5 = 1.4703624142580877519e-6F;
+ const float FN4 = -0.000053401640219807709149F;
+ const float FN3 = 0.0010054721316683106153F;
+ const float FN2 = -0.019278317264888380590F;
+ const float FN1 = 0.069670166153766424023F;
+ const float FN0 = -0.75225204789749321333F;
- const float FD4 = 0.0011193462567257629232f;
- const float FD3 = 0.014866955030185295499f;
- const float FD2 = 0.11583842382862377919f;
- const float FD1 = 0.50736591960530292870f;
- const float FD0 = 1.0f;
+ const float FD4 = 0.0011193462567257629232F;
+ const float FD3 = 0.014866955030185295499F;
+ const float FD2 = 0.11583842382862377919F;
+ const float FD1 = 0.50736591960530292870F;
+ const float FD0 = 1.0F;
float z4;
float polyFN0, polyFN1, polyFD0, polyFD1;
polyFD0 = polyFD0 * z4 + FD0;
polyFD0 = polyFD1 * z2 + polyFD0;
- polyFD0 = 1.0f / polyFD0;
+ polyFD0 = 1.0F / polyFD0;
polyFN0 = FN6 * z4 + FN4;
polyFN1 = FN5 * z4 + FN3;
The reduction is performed for each line tidxj of f_buf. */
if (tidxi < 3)
{
- float f = 0.0f;
+ float f = 0.0F;
for (int j = tidxj * CL_SIZE; j < (tidxj + 1) * CL_SIZE; j++)
{
f += f_buf[FBUF_STRIDE * tidxi + j];
f_buf[2 * FBUF_STRIDE + tidx] = fci_buf[ci_offset].z;
barrier(CLK_LOCAL_MEM_FENCE);
- int i, j;
/* Reduce the initial CL_SIZE values for each i atom to half
* every step by using CL_SIZE * i threads.
* Can't just use i as loop variable because than nvcc refuses to unroll.
*/
- i = CL_SIZE / 2;
- for (j = CL_SIZE_LOG2 - 1; j > 0; j--)
+ int i = CL_SIZE / 2;
+ for (int j = CL_SIZE_LOG2 - 1; j > 0; j--)
{
if (tidxj < i)
{
float E_el,
volatile __global float* e_lj,
volatile __global float* e_el,
- unsigned int tidx)
+ int tidx)
{
E_lj = sub_group_reduce_add(E_lj);
E_el = sub_group_reduce_add(E_el);
gmx_opencl_inline void reduce_energy_pow2(volatile __local float* buf,
volatile __global float* e_lj,
volatile __global float* e_el,
- unsigned int tidx)
+ int tidx)
{
int j;
- unsigned int i = WARP_SIZE / 2;
+ 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--)
float E_el,
volatile __global float* e_lj,
volatile __global float* e_el,
- unsigned int tidx)
+ int tidx)
{
# if REDUCE_SHUFFLE
reduce_energy_shfl(E_lj, E_el, e_lj, e_el, tidx);
# endif
}
-gmx_opencl_inline bool gmx_sub_group_any_localmem(volatile __local uint* warp_any, int widx, bool pred)
+gmx_opencl_inline bool gmx_sub_group_any_localmem(volatile __local int* warp_any, int widx, bool pred)
{
if (pred)
{
}
//! Returns a true if predicate is true for any work item in warp
-gmx_opencl_inline bool gmx_sub_group_any(volatile __local uint gmx_unused* warp_any,
- int gmx_unused widx,
- bool pred)
+gmx_opencl_inline bool gmx_sub_group_any(volatile __local int gmx_unused* warp_any, int gmx_unused widx, bool pred)
{
# if USE_SUBGROUP_ANY
return sub_group_any(pred);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff