| File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_sse4_1_single.c |
| Location: | line 194, column 5 |
| Description: | Value stored to 'j_coord_offsetA' is never read |
| 1 | /* |
| 2 | * This file is part of the GROMACS molecular simulation package. |
| 3 | * |
| 4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
| 5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
| 6 | * and including many others, as listed in the AUTHORS file in the |
| 7 | * top-level source directory and at http://www.gromacs.org. |
| 8 | * |
| 9 | * GROMACS is free software; you can redistribute it and/or |
| 10 | * modify it under the terms of the GNU Lesser General Public License |
| 11 | * as published by the Free Software Foundation; either version 2.1 |
| 12 | * of the License, or (at your option) any later version. |
| 13 | * |
| 14 | * GROMACS is distributed in the hope that it will be useful, |
| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
| 17 | * Lesser General Public License for more details. |
| 18 | * |
| 19 | * You should have received a copy of the GNU Lesser General Public |
| 20 | * License along with GROMACS; if not, see |
| 21 | * http://www.gnu.org/licenses, or write to the Free Software Foundation, |
| 22 | * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. |
| 23 | * |
| 24 | * If you want to redistribute modifications to GROMACS, please |
| 25 | * consider that scientific software is very special. Version |
| 26 | * control is crucial - bugs must be traceable. We will be happy to |
| 27 | * consider code for inclusion in the official distribution, but |
| 28 | * derived work must not be called official GROMACS. Details are found |
| 29 | * in the README & COPYING files - if they are missing, get the |
| 30 | * official version at http://www.gromacs.org. |
| 31 | * |
| 32 | * To help us fund GROMACS development, we humbly ask that you cite |
| 33 | * the research papers on the package. Check out http://www.gromacs.org. |
| 34 | */ |
| 35 | /* |
| 36 | * Note: this file was generated by the GROMACS sse4_1_single kernel generator. |
| 37 | */ |
| 38 | #ifdef HAVE_CONFIG_H1 |
| 39 | #include <config.h> |
| 40 | #endif |
| 41 | |
| 42 | #include <math.h> |
| 43 | |
| 44 | #include "../nb_kernel.h" |
| 45 | #include "types/simple.h" |
| 46 | #include "gromacs/math/vec.h" |
| 47 | #include "nrnb.h" |
| 48 | |
| 49 | #include "gromacs/simd/math_x86_sse4_1_single.h" |
| 50 | #include "kernelutil_x86_sse4_1_single.h" |
| 51 | |
| 52 | /* |
| 53 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sse4_1_single |
| 54 | * Electrostatics interaction: Ewald |
| 55 | * VdW interaction: LJEwald |
| 56 | * Geometry: Water3-Water3 |
| 57 | * Calculate force/pot: PotentialAndForce |
| 58 | */ |
| 59 | void |
| 60 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sse4_1_single |
| 61 | (t_nblist * gmx_restrict nlist, |
| 62 | rvec * gmx_restrict xx, |
| 63 | rvec * gmx_restrict ff, |
| 64 | t_forcerec * gmx_restrict fr, |
| 65 | t_mdatoms * gmx_restrict mdatoms, |
| 66 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
| 67 | t_nrnb * gmx_restrict nrnb) |
| 68 | { |
| 69 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
| 70 | * just 0 for non-waters. |
| 71 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
| 72 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
| 73 | */ |
| 74 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
| 75 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
| 76 | int jnrA,jnrB,jnrC,jnrD; |
| 77 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
| 78 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
| 79 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 80 | real rcutoff_scalar; |
| 81 | real *shiftvec,*fshift,*x,*f; |
| 82 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
| 83 | real scratch[4*DIM3]; |
| 84 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
| 85 | int vdwioffset0; |
| 86 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
| 87 | int vdwioffset1; |
| 88 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
| 89 | int vdwioffset2; |
| 90 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
| 91 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
| 92 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 93 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
| 94 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
| 95 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
| 96 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
| 97 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
| 98 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
| 99 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
| 100 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
| 101 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
| 102 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
| 103 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
| 104 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
| 105 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
| 106 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 107 | real *charge; |
| 108 | int nvdwtype; |
| 109 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
| 110 | int *vdwtype; |
| 111 | real *vdwparam; |
| 112 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
| 113 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
| 114 | __m128 c6grid_00; |
| 115 | __m128 c6grid_01; |
| 116 | __m128 c6grid_02; |
| 117 | __m128 c6grid_10; |
| 118 | __m128 c6grid_11; |
| 119 | __m128 c6grid_12; |
| 120 | __m128 c6grid_20; |
| 121 | __m128 c6grid_21; |
| 122 | __m128 c6grid_22; |
| 123 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
| 124 | real *vdwgridparam; |
| 125 | __m128 one_half = _mm_set1_ps(0.5); |
| 126 | __m128 minus_one = _mm_set1_ps(-1.0); |
| 127 | __m128i ewitab; |
| 128 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
| 129 | real *ewtab; |
| 130 | __m128 dummy_mask,cutoff_mask; |
| 131 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 132 | __m128 one = _mm_set1_ps(1.0); |
| 133 | __m128 two = _mm_set1_ps(2.0); |
| 134 | x = xx[0]; |
| 135 | f = ff[0]; |
| 136 | |
| 137 | nri = nlist->nri; |
| 138 | iinr = nlist->iinr; |
| 139 | jindex = nlist->jindex; |
| 140 | jjnr = nlist->jjnr; |
| 141 | shiftidx = nlist->shift; |
| 142 | gid = nlist->gid; |
| 143 | shiftvec = fr->shift_vec[0]; |
| 144 | fshift = fr->fshift[0]; |
| 145 | facel = _mm_set1_ps(fr->epsfac); |
| 146 | charge = mdatoms->chargeA; |
| 147 | nvdwtype = fr->ntype; |
| 148 | vdwparam = fr->nbfp; |
| 149 | vdwtype = mdatoms->typeA; |
| 150 | vdwgridparam = fr->ljpme_c6grid; |
| 151 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
| 152 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
| 153 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
| 154 | |
| 155 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
| 156 | ewtab = fr->ic->tabq_coul_FDV0; |
| 157 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
| 158 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
| 159 | |
| 160 | /* Setup water-specific parameters */ |
| 161 | inr = nlist->iinr[0]; |
| 162 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
| 163 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
| 164 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
| 165 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 166 | |
| 167 | jq0 = _mm_set1_ps(charge[inr+0]); |
| 168 | jq1 = _mm_set1_ps(charge[inr+1]); |
| 169 | jq2 = _mm_set1_ps(charge[inr+2]); |
| 170 | vdwjidx0A = 2*vdwtype[inr+0]; |
| 171 | qq00 = _mm_mul_ps(iq0,jq0); |
| 172 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
| 173 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
| 174 | c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]); |
| 175 | qq01 = _mm_mul_ps(iq0,jq1); |
| 176 | qq02 = _mm_mul_ps(iq0,jq2); |
| 177 | qq10 = _mm_mul_ps(iq1,jq0); |
| 178 | qq11 = _mm_mul_ps(iq1,jq1); |
| 179 | qq12 = _mm_mul_ps(iq1,jq2); |
| 180 | qq20 = _mm_mul_ps(iq2,jq0); |
| 181 | qq21 = _mm_mul_ps(iq2,jq1); |
| 182 | qq22 = _mm_mul_ps(iq2,jq2); |
| 183 | |
| 184 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
| 185 | rcutoff_scalar = fr->rcoulomb; |
| 186 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
| 187 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
| 188 | |
| 189 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
| 190 | rvdw = _mm_set1_ps(fr->rvdw); |
| 191 | |
| 192 | /* Avoid stupid compiler warnings */ |
| 193 | jnrA = jnrB = jnrC = jnrD = 0; |
| 194 | j_coord_offsetA = 0; |
Value stored to 'j_coord_offsetA' is never read | |
| 195 | j_coord_offsetB = 0; |
| 196 | j_coord_offsetC = 0; |
| 197 | j_coord_offsetD = 0; |
| 198 | |
| 199 | outeriter = 0; |
| 200 | inneriter = 0; |
| 201 | |
| 202 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 203 | { |
| 204 | scratch[iidx] = 0.0; |
| 205 | } |
| 206 | |
| 207 | /* Start outer loop over neighborlists */ |
| 208 | for(iidx=0; iidx<nri; iidx++) |
| 209 | { |
| 210 | /* Load shift vector for this list */ |
| 211 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 212 | |
| 213 | /* Load limits for loop over neighbors */ |
| 214 | j_index_start = jindex[iidx]; |
| 215 | j_index_end = jindex[iidx+1]; |
| 216 | |
| 217 | /* Get outer coordinate index */ |
| 218 | inr = iinr[iidx]; |
| 219 | i_coord_offset = DIM3*inr; |
| 220 | |
| 221 | /* Load i particle coords and add shift vector */ |
| 222 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
| 223 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
| 224 | |
| 225 | fix0 = _mm_setzero_ps(); |
| 226 | fiy0 = _mm_setzero_ps(); |
| 227 | fiz0 = _mm_setzero_ps(); |
| 228 | fix1 = _mm_setzero_ps(); |
| 229 | fiy1 = _mm_setzero_ps(); |
| 230 | fiz1 = _mm_setzero_ps(); |
| 231 | fix2 = _mm_setzero_ps(); |
| 232 | fiy2 = _mm_setzero_ps(); |
| 233 | fiz2 = _mm_setzero_ps(); |
| 234 | |
| 235 | /* Reset potential sums */ |
| 236 | velecsum = _mm_setzero_ps(); |
| 237 | vvdwsum = _mm_setzero_ps(); |
| 238 | |
| 239 | /* Start inner kernel loop */ |
| 240 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 241 | { |
| 242 | |
| 243 | /* Get j neighbor index, and coordinate index */ |
| 244 | jnrA = jjnr[jidx]; |
| 245 | jnrB = jjnr[jidx+1]; |
| 246 | jnrC = jjnr[jidx+2]; |
| 247 | jnrD = jjnr[jidx+3]; |
| 248 | j_coord_offsetA = DIM3*jnrA; |
| 249 | j_coord_offsetB = DIM3*jnrB; |
| 250 | j_coord_offsetC = DIM3*jnrC; |
| 251 | j_coord_offsetD = DIM3*jnrD; |
| 252 | |
| 253 | /* load j atom coordinates */ |
| 254 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 255 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 256 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
| 257 | |
| 258 | /* Calculate displacement vector */ |
| 259 | dx00 = _mm_sub_ps(ix0,jx0); |
| 260 | dy00 = _mm_sub_ps(iy0,jy0); |
| 261 | dz00 = _mm_sub_ps(iz0,jz0); |
| 262 | dx01 = _mm_sub_ps(ix0,jx1); |
| 263 | dy01 = _mm_sub_ps(iy0,jy1); |
| 264 | dz01 = _mm_sub_ps(iz0,jz1); |
| 265 | dx02 = _mm_sub_ps(ix0,jx2); |
| 266 | dy02 = _mm_sub_ps(iy0,jy2); |
| 267 | dz02 = _mm_sub_ps(iz0,jz2); |
| 268 | dx10 = _mm_sub_ps(ix1,jx0); |
| 269 | dy10 = _mm_sub_ps(iy1,jy0); |
| 270 | dz10 = _mm_sub_ps(iz1,jz0); |
| 271 | dx11 = _mm_sub_ps(ix1,jx1); |
| 272 | dy11 = _mm_sub_ps(iy1,jy1); |
| 273 | dz11 = _mm_sub_ps(iz1,jz1); |
| 274 | dx12 = _mm_sub_ps(ix1,jx2); |
| 275 | dy12 = _mm_sub_ps(iy1,jy2); |
| 276 | dz12 = _mm_sub_ps(iz1,jz2); |
| 277 | dx20 = _mm_sub_ps(ix2,jx0); |
| 278 | dy20 = _mm_sub_ps(iy2,jy0); |
| 279 | dz20 = _mm_sub_ps(iz2,jz0); |
| 280 | dx21 = _mm_sub_ps(ix2,jx1); |
| 281 | dy21 = _mm_sub_ps(iy2,jy1); |
| 282 | dz21 = _mm_sub_ps(iz2,jz1); |
| 283 | dx22 = _mm_sub_ps(ix2,jx2); |
| 284 | dy22 = _mm_sub_ps(iy2,jy2); |
| 285 | dz22 = _mm_sub_ps(iz2,jz2); |
| 286 | |
| 287 | /* Calculate squared distance and things based on it */ |
| 288 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 289 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
| 290 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
| 291 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
| 292 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 293 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 294 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
| 295 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 296 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 297 | |
| 298 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 299 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
| 300 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
| 301 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
| 302 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 303 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 304 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
| 305 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 306 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 307 | |
| 308 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 309 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
| 310 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
| 311 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
| 312 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 313 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 314 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
| 315 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 316 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 317 | |
| 318 | fjx0 = _mm_setzero_ps(); |
| 319 | fjy0 = _mm_setzero_ps(); |
| 320 | fjz0 = _mm_setzero_ps(); |
| 321 | fjx1 = _mm_setzero_ps(); |
| 322 | fjy1 = _mm_setzero_ps(); |
| 323 | fjz1 = _mm_setzero_ps(); |
| 324 | fjx2 = _mm_setzero_ps(); |
| 325 | fjy2 = _mm_setzero_ps(); |
| 326 | fjz2 = _mm_setzero_ps(); |
| 327 | |
| 328 | /************************** |
| 329 | * CALCULATE INTERACTIONS * |
| 330 | **************************/ |
| 331 | |
| 332 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
| 333 | { |
| 334 | |
| 335 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 336 | |
| 337 | /* EWALD ELECTROSTATICS */ |
| 338 | |
| 339 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 340 | ewrt = _mm_mul_ps(r00,ewtabscale); |
| 341 | ewitab = _mm_cvttps_epi32(ewrt); |
| 342 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 343 | ewitab = _mm_slli_epi32(ewitab,2); |
| 344 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 345 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 346 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 347 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 348 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 349 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 350 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 351 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
| 352 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
| 353 | |
| 354 | /* Analytical LJ-PME */ |
| 355 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 356 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
| 357 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
| 358 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
| 359 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
| 360 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
| 361 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
| 362 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
| 363 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 364 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth), |
| 365 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
| 366 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
| 367 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
| 368 | |
| 369 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
| 370 | |
| 371 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 372 | velec = _mm_and_ps(velec,cutoff_mask); |
| 373 | velecsum = _mm_add_ps(velecsum,velec); |
| 374 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
| 375 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
| 376 | |
| 377 | fscal = _mm_add_ps(felec,fvdw); |
| 378 | |
| 379 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 380 | |
| 381 | /* Calculate temporary vectorial force */ |
| 382 | tx = _mm_mul_ps(fscal,dx00); |
| 383 | ty = _mm_mul_ps(fscal,dy00); |
| 384 | tz = _mm_mul_ps(fscal,dz00); |
| 385 | |
| 386 | /* Update vectorial force */ |
| 387 | fix0 = _mm_add_ps(fix0,tx); |
| 388 | fiy0 = _mm_add_ps(fiy0,ty); |
| 389 | fiz0 = _mm_add_ps(fiz0,tz); |
| 390 | |
| 391 | fjx0 = _mm_add_ps(fjx0,tx); |
| 392 | fjy0 = _mm_add_ps(fjy0,ty); |
| 393 | fjz0 = _mm_add_ps(fjz0,tz); |
| 394 | |
| 395 | } |
| 396 | |
| 397 | /************************** |
| 398 | * CALCULATE INTERACTIONS * |
| 399 | **************************/ |
| 400 | |
| 401 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
| 402 | { |
| 403 | |
| 404 | r01 = _mm_mul_ps(rsq01,rinv01); |
| 405 | |
| 406 | /* EWALD ELECTROSTATICS */ |
| 407 | |
| 408 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 409 | ewrt = _mm_mul_ps(r01,ewtabscale); |
| 410 | ewitab = _mm_cvttps_epi32(ewrt); |
| 411 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 412 | ewitab = _mm_slli_epi32(ewitab,2); |
| 413 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 414 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 415 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 416 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 417 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 418 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 419 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 420 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec)); |
| 421 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
| 422 | |
| 423 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
| 424 | |
| 425 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 426 | velec = _mm_and_ps(velec,cutoff_mask); |
| 427 | velecsum = _mm_add_ps(velecsum,velec); |
| 428 | |
| 429 | fscal = felec; |
| 430 | |
| 431 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 432 | |
| 433 | /* Calculate temporary vectorial force */ |
| 434 | tx = _mm_mul_ps(fscal,dx01); |
| 435 | ty = _mm_mul_ps(fscal,dy01); |
| 436 | tz = _mm_mul_ps(fscal,dz01); |
| 437 | |
| 438 | /* Update vectorial force */ |
| 439 | fix0 = _mm_add_ps(fix0,tx); |
| 440 | fiy0 = _mm_add_ps(fiy0,ty); |
| 441 | fiz0 = _mm_add_ps(fiz0,tz); |
| 442 | |
| 443 | fjx1 = _mm_add_ps(fjx1,tx); |
| 444 | fjy1 = _mm_add_ps(fjy1,ty); |
| 445 | fjz1 = _mm_add_ps(fjz1,tz); |
| 446 | |
| 447 | } |
| 448 | |
| 449 | /************************** |
| 450 | * CALCULATE INTERACTIONS * |
| 451 | **************************/ |
| 452 | |
| 453 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
| 454 | { |
| 455 | |
| 456 | r02 = _mm_mul_ps(rsq02,rinv02); |
| 457 | |
| 458 | /* EWALD ELECTROSTATICS */ |
| 459 | |
| 460 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 461 | ewrt = _mm_mul_ps(r02,ewtabscale); |
| 462 | ewitab = _mm_cvttps_epi32(ewrt); |
| 463 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 464 | ewitab = _mm_slli_epi32(ewitab,2); |
| 465 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 466 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 467 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 468 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 469 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 470 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 471 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 472 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec)); |
| 473 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
| 474 | |
| 475 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
| 476 | |
| 477 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 478 | velec = _mm_and_ps(velec,cutoff_mask); |
| 479 | velecsum = _mm_add_ps(velecsum,velec); |
| 480 | |
| 481 | fscal = felec; |
| 482 | |
| 483 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 484 | |
| 485 | /* Calculate temporary vectorial force */ |
| 486 | tx = _mm_mul_ps(fscal,dx02); |
| 487 | ty = _mm_mul_ps(fscal,dy02); |
| 488 | tz = _mm_mul_ps(fscal,dz02); |
| 489 | |
| 490 | /* Update vectorial force */ |
| 491 | fix0 = _mm_add_ps(fix0,tx); |
| 492 | fiy0 = _mm_add_ps(fiy0,ty); |
| 493 | fiz0 = _mm_add_ps(fiz0,tz); |
| 494 | |
| 495 | fjx2 = _mm_add_ps(fjx2,tx); |
| 496 | fjy2 = _mm_add_ps(fjy2,ty); |
| 497 | fjz2 = _mm_add_ps(fjz2,tz); |
| 498 | |
| 499 | } |
| 500 | |
| 501 | /************************** |
| 502 | * CALCULATE INTERACTIONS * |
| 503 | **************************/ |
| 504 | |
| 505 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
| 506 | { |
| 507 | |
| 508 | r10 = _mm_mul_ps(rsq10,rinv10); |
| 509 | |
| 510 | /* EWALD ELECTROSTATICS */ |
| 511 | |
| 512 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 513 | ewrt = _mm_mul_ps(r10,ewtabscale); |
| 514 | ewitab = _mm_cvttps_epi32(ewrt); |
| 515 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 516 | ewitab = _mm_slli_epi32(ewitab,2); |
| 517 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 518 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 519 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 520 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 521 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 522 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 523 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 524 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
| 525 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
| 526 | |
| 527 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
| 528 | |
| 529 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 530 | velec = _mm_and_ps(velec,cutoff_mask); |
| 531 | velecsum = _mm_add_ps(velecsum,velec); |
| 532 | |
| 533 | fscal = felec; |
| 534 | |
| 535 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 536 | |
| 537 | /* Calculate temporary vectorial force */ |
| 538 | tx = _mm_mul_ps(fscal,dx10); |
| 539 | ty = _mm_mul_ps(fscal,dy10); |
| 540 | tz = _mm_mul_ps(fscal,dz10); |
| 541 | |
| 542 | /* Update vectorial force */ |
| 543 | fix1 = _mm_add_ps(fix1,tx); |
| 544 | fiy1 = _mm_add_ps(fiy1,ty); |
| 545 | fiz1 = _mm_add_ps(fiz1,tz); |
| 546 | |
| 547 | fjx0 = _mm_add_ps(fjx0,tx); |
| 548 | fjy0 = _mm_add_ps(fjy0,ty); |
| 549 | fjz0 = _mm_add_ps(fjz0,tz); |
| 550 | |
| 551 | } |
| 552 | |
| 553 | /************************** |
| 554 | * CALCULATE INTERACTIONS * |
| 555 | **************************/ |
| 556 | |
| 557 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
| 558 | { |
| 559 | |
| 560 | r11 = _mm_mul_ps(rsq11,rinv11); |
| 561 | |
| 562 | /* EWALD ELECTROSTATICS */ |
| 563 | |
| 564 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 565 | ewrt = _mm_mul_ps(r11,ewtabscale); |
| 566 | ewitab = _mm_cvttps_epi32(ewrt); |
| 567 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 568 | ewitab = _mm_slli_epi32(ewitab,2); |
| 569 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 570 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 571 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 572 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 573 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 574 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 575 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 576 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
| 577 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
| 578 | |
| 579 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
| 580 | |
| 581 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 582 | velec = _mm_and_ps(velec,cutoff_mask); |
| 583 | velecsum = _mm_add_ps(velecsum,velec); |
| 584 | |
| 585 | fscal = felec; |
| 586 | |
| 587 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 588 | |
| 589 | /* Calculate temporary vectorial force */ |
| 590 | tx = _mm_mul_ps(fscal,dx11); |
| 591 | ty = _mm_mul_ps(fscal,dy11); |
| 592 | tz = _mm_mul_ps(fscal,dz11); |
| 593 | |
| 594 | /* Update vectorial force */ |
| 595 | fix1 = _mm_add_ps(fix1,tx); |
| 596 | fiy1 = _mm_add_ps(fiy1,ty); |
| 597 | fiz1 = _mm_add_ps(fiz1,tz); |
| 598 | |
| 599 | fjx1 = _mm_add_ps(fjx1,tx); |
| 600 | fjy1 = _mm_add_ps(fjy1,ty); |
| 601 | fjz1 = _mm_add_ps(fjz1,tz); |
| 602 | |
| 603 | } |
| 604 | |
| 605 | /************************** |
| 606 | * CALCULATE INTERACTIONS * |
| 607 | **************************/ |
| 608 | |
| 609 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
| 610 | { |
| 611 | |
| 612 | r12 = _mm_mul_ps(rsq12,rinv12); |
| 613 | |
| 614 | /* EWALD ELECTROSTATICS */ |
| 615 | |
| 616 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 617 | ewrt = _mm_mul_ps(r12,ewtabscale); |
| 618 | ewitab = _mm_cvttps_epi32(ewrt); |
| 619 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 620 | ewitab = _mm_slli_epi32(ewitab,2); |
| 621 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 622 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 623 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 624 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 625 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 626 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 627 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 628 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
| 629 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
| 630 | |
| 631 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
| 632 | |
| 633 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 634 | velec = _mm_and_ps(velec,cutoff_mask); |
| 635 | velecsum = _mm_add_ps(velecsum,velec); |
| 636 | |
| 637 | fscal = felec; |
| 638 | |
| 639 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 640 | |
| 641 | /* Calculate temporary vectorial force */ |
| 642 | tx = _mm_mul_ps(fscal,dx12); |
| 643 | ty = _mm_mul_ps(fscal,dy12); |
| 644 | tz = _mm_mul_ps(fscal,dz12); |
| 645 | |
| 646 | /* Update vectorial force */ |
| 647 | fix1 = _mm_add_ps(fix1,tx); |
| 648 | fiy1 = _mm_add_ps(fiy1,ty); |
| 649 | fiz1 = _mm_add_ps(fiz1,tz); |
| 650 | |
| 651 | fjx2 = _mm_add_ps(fjx2,tx); |
| 652 | fjy2 = _mm_add_ps(fjy2,ty); |
| 653 | fjz2 = _mm_add_ps(fjz2,tz); |
| 654 | |
| 655 | } |
| 656 | |
| 657 | /************************** |
| 658 | * CALCULATE INTERACTIONS * |
| 659 | **************************/ |
| 660 | |
| 661 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
| 662 | { |
| 663 | |
| 664 | r20 = _mm_mul_ps(rsq20,rinv20); |
| 665 | |
| 666 | /* EWALD ELECTROSTATICS */ |
| 667 | |
| 668 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 669 | ewrt = _mm_mul_ps(r20,ewtabscale); |
| 670 | ewitab = _mm_cvttps_epi32(ewrt); |
| 671 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 672 | ewitab = _mm_slli_epi32(ewitab,2); |
| 673 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 674 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 675 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 676 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 677 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 678 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 679 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 680 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
| 681 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
| 682 | |
| 683 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
| 684 | |
| 685 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 686 | velec = _mm_and_ps(velec,cutoff_mask); |
| 687 | velecsum = _mm_add_ps(velecsum,velec); |
| 688 | |
| 689 | fscal = felec; |
| 690 | |
| 691 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 692 | |
| 693 | /* Calculate temporary vectorial force */ |
| 694 | tx = _mm_mul_ps(fscal,dx20); |
| 695 | ty = _mm_mul_ps(fscal,dy20); |
| 696 | tz = _mm_mul_ps(fscal,dz20); |
| 697 | |
| 698 | /* Update vectorial force */ |
| 699 | fix2 = _mm_add_ps(fix2,tx); |
| 700 | fiy2 = _mm_add_ps(fiy2,ty); |
| 701 | fiz2 = _mm_add_ps(fiz2,tz); |
| 702 | |
| 703 | fjx0 = _mm_add_ps(fjx0,tx); |
| 704 | fjy0 = _mm_add_ps(fjy0,ty); |
| 705 | fjz0 = _mm_add_ps(fjz0,tz); |
| 706 | |
| 707 | } |
| 708 | |
| 709 | /************************** |
| 710 | * CALCULATE INTERACTIONS * |
| 711 | **************************/ |
| 712 | |
| 713 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
| 714 | { |
| 715 | |
| 716 | r21 = _mm_mul_ps(rsq21,rinv21); |
| 717 | |
| 718 | /* EWALD ELECTROSTATICS */ |
| 719 | |
| 720 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 721 | ewrt = _mm_mul_ps(r21,ewtabscale); |
| 722 | ewitab = _mm_cvttps_epi32(ewrt); |
| 723 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 724 | ewitab = _mm_slli_epi32(ewitab,2); |
| 725 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 726 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 727 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 728 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 729 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 730 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 731 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 732 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
| 733 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
| 734 | |
| 735 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
| 736 | |
| 737 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 738 | velec = _mm_and_ps(velec,cutoff_mask); |
| 739 | velecsum = _mm_add_ps(velecsum,velec); |
| 740 | |
| 741 | fscal = felec; |
| 742 | |
| 743 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 744 | |
| 745 | /* Calculate temporary vectorial force */ |
| 746 | tx = _mm_mul_ps(fscal,dx21); |
| 747 | ty = _mm_mul_ps(fscal,dy21); |
| 748 | tz = _mm_mul_ps(fscal,dz21); |
| 749 | |
| 750 | /* Update vectorial force */ |
| 751 | fix2 = _mm_add_ps(fix2,tx); |
| 752 | fiy2 = _mm_add_ps(fiy2,ty); |
| 753 | fiz2 = _mm_add_ps(fiz2,tz); |
| 754 | |
| 755 | fjx1 = _mm_add_ps(fjx1,tx); |
| 756 | fjy1 = _mm_add_ps(fjy1,ty); |
| 757 | fjz1 = _mm_add_ps(fjz1,tz); |
| 758 | |
| 759 | } |
| 760 | |
| 761 | /************************** |
| 762 | * CALCULATE INTERACTIONS * |
| 763 | **************************/ |
| 764 | |
| 765 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
| 766 | { |
| 767 | |
| 768 | r22 = _mm_mul_ps(rsq22,rinv22); |
| 769 | |
| 770 | /* EWALD ELECTROSTATICS */ |
| 771 | |
| 772 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 773 | ewrt = _mm_mul_ps(r22,ewtabscale); |
| 774 | ewitab = _mm_cvttps_epi32(ewrt); |
| 775 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 776 | ewitab = _mm_slli_epi32(ewitab,2); |
| 777 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 778 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 779 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 780 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 781 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 782 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 783 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 784 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
| 785 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
| 786 | |
| 787 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
| 788 | |
| 789 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 790 | velec = _mm_and_ps(velec,cutoff_mask); |
| 791 | velecsum = _mm_add_ps(velecsum,velec); |
| 792 | |
| 793 | fscal = felec; |
| 794 | |
| 795 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 796 | |
| 797 | /* Calculate temporary vectorial force */ |
| 798 | tx = _mm_mul_ps(fscal,dx22); |
| 799 | ty = _mm_mul_ps(fscal,dy22); |
| 800 | tz = _mm_mul_ps(fscal,dz22); |
| 801 | |
| 802 | /* Update vectorial force */ |
| 803 | fix2 = _mm_add_ps(fix2,tx); |
| 804 | fiy2 = _mm_add_ps(fiy2,ty); |
| 805 | fiz2 = _mm_add_ps(fiz2,tz); |
| 806 | |
| 807 | fjx2 = _mm_add_ps(fjx2,tx); |
| 808 | fjy2 = _mm_add_ps(fjy2,ty); |
| 809 | fjz2 = _mm_add_ps(fjz2,tz); |
| 810 | |
| 811 | } |
| 812 | |
| 813 | fjptrA = f+j_coord_offsetA; |
| 814 | fjptrB = f+j_coord_offsetB; |
| 815 | fjptrC = f+j_coord_offsetC; |
| 816 | fjptrD = f+j_coord_offsetD; |
| 817 | |
| 818 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
| 819 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
| 820 | |
| 821 | /* Inner loop uses 450 flops */ |
| 822 | } |
| 823 | |
| 824 | if(jidx<j_index_end) |
| 825 | { |
| 826 | |
| 827 | /* Get j neighbor index, and coordinate index */ |
| 828 | jnrlistA = jjnr[jidx]; |
| 829 | jnrlistB = jjnr[jidx+1]; |
| 830 | jnrlistC = jjnr[jidx+2]; |
| 831 | jnrlistD = jjnr[jidx+3]; |
| 832 | /* Sign of each element will be negative for non-real atoms. |
| 833 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 834 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 835 | */ |
| 836 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 837 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 838 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 839 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 840 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 841 | j_coord_offsetA = DIM3*jnrA; |
| 842 | j_coord_offsetB = DIM3*jnrB; |
| 843 | j_coord_offsetC = DIM3*jnrC; |
| 844 | j_coord_offsetD = DIM3*jnrD; |
| 845 | |
| 846 | /* load j atom coordinates */ |
| 847 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 848 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 849 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
| 850 | |
| 851 | /* Calculate displacement vector */ |
| 852 | dx00 = _mm_sub_ps(ix0,jx0); |
| 853 | dy00 = _mm_sub_ps(iy0,jy0); |
| 854 | dz00 = _mm_sub_ps(iz0,jz0); |
| 855 | dx01 = _mm_sub_ps(ix0,jx1); |
| 856 | dy01 = _mm_sub_ps(iy0,jy1); |
| 857 | dz01 = _mm_sub_ps(iz0,jz1); |
| 858 | dx02 = _mm_sub_ps(ix0,jx2); |
| 859 | dy02 = _mm_sub_ps(iy0,jy2); |
| 860 | dz02 = _mm_sub_ps(iz0,jz2); |
| 861 | dx10 = _mm_sub_ps(ix1,jx0); |
| 862 | dy10 = _mm_sub_ps(iy1,jy0); |
| 863 | dz10 = _mm_sub_ps(iz1,jz0); |
| 864 | dx11 = _mm_sub_ps(ix1,jx1); |
| 865 | dy11 = _mm_sub_ps(iy1,jy1); |
| 866 | dz11 = _mm_sub_ps(iz1,jz1); |
| 867 | dx12 = _mm_sub_ps(ix1,jx2); |
| 868 | dy12 = _mm_sub_ps(iy1,jy2); |
| 869 | dz12 = _mm_sub_ps(iz1,jz2); |
| 870 | dx20 = _mm_sub_ps(ix2,jx0); |
| 871 | dy20 = _mm_sub_ps(iy2,jy0); |
| 872 | dz20 = _mm_sub_ps(iz2,jz0); |
| 873 | dx21 = _mm_sub_ps(ix2,jx1); |
| 874 | dy21 = _mm_sub_ps(iy2,jy1); |
| 875 | dz21 = _mm_sub_ps(iz2,jz1); |
| 876 | dx22 = _mm_sub_ps(ix2,jx2); |
| 877 | dy22 = _mm_sub_ps(iy2,jy2); |
| 878 | dz22 = _mm_sub_ps(iz2,jz2); |
| 879 | |
| 880 | /* Calculate squared distance and things based on it */ |
| 881 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 882 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
| 883 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
| 884 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
| 885 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 886 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 887 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
| 888 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 889 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 890 | |
| 891 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 892 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
| 893 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
| 894 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
| 895 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 896 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 897 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
| 898 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 899 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 900 | |
| 901 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 902 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
| 903 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
| 904 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
| 905 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 906 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 907 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
| 908 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 909 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 910 | |
| 911 | fjx0 = _mm_setzero_ps(); |
| 912 | fjy0 = _mm_setzero_ps(); |
| 913 | fjz0 = _mm_setzero_ps(); |
| 914 | fjx1 = _mm_setzero_ps(); |
| 915 | fjy1 = _mm_setzero_ps(); |
| 916 | fjz1 = _mm_setzero_ps(); |
| 917 | fjx2 = _mm_setzero_ps(); |
| 918 | fjy2 = _mm_setzero_ps(); |
| 919 | fjz2 = _mm_setzero_ps(); |
| 920 | |
| 921 | /************************** |
| 922 | * CALCULATE INTERACTIONS * |
| 923 | **************************/ |
| 924 | |
| 925 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
| 926 | { |
| 927 | |
| 928 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 929 | r00 = _mm_andnot_ps(dummy_mask,r00); |
| 930 | |
| 931 | /* EWALD ELECTROSTATICS */ |
| 932 | |
| 933 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 934 | ewrt = _mm_mul_ps(r00,ewtabscale); |
| 935 | ewitab = _mm_cvttps_epi32(ewrt); |
| 936 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 937 | ewitab = _mm_slli_epi32(ewitab,2); |
| 938 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 939 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 940 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 941 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 942 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 943 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 944 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 945 | velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec)); |
| 946 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
| 947 | |
| 948 | /* Analytical LJ-PME */ |
| 949 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 950 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
| 951 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
| 952 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
| 953 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
| 954 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
| 955 | /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */ |
| 956 | vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix); |
| 957 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 958 | vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth), |
| 959 | _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth)); |
| 960 | /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */ |
| 961 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00); |
| 962 | |
| 963 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
| 964 | |
| 965 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 966 | velec = _mm_and_ps(velec,cutoff_mask); |
| 967 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 968 | velecsum = _mm_add_ps(velecsum,velec); |
| 969 | vvdw = _mm_and_ps(vvdw,cutoff_mask); |
| 970 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
| 971 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
| 972 | |
| 973 | fscal = _mm_add_ps(felec,fvdw); |
| 974 | |
| 975 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 976 | |
| 977 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 978 | |
| 979 | /* Calculate temporary vectorial force */ |
| 980 | tx = _mm_mul_ps(fscal,dx00); |
| 981 | ty = _mm_mul_ps(fscal,dy00); |
| 982 | tz = _mm_mul_ps(fscal,dz00); |
| 983 | |
| 984 | /* Update vectorial force */ |
| 985 | fix0 = _mm_add_ps(fix0,tx); |
| 986 | fiy0 = _mm_add_ps(fiy0,ty); |
| 987 | fiz0 = _mm_add_ps(fiz0,tz); |
| 988 | |
| 989 | fjx0 = _mm_add_ps(fjx0,tx); |
| 990 | fjy0 = _mm_add_ps(fjy0,ty); |
| 991 | fjz0 = _mm_add_ps(fjz0,tz); |
| 992 | |
| 993 | } |
| 994 | |
| 995 | /************************** |
| 996 | * CALCULATE INTERACTIONS * |
| 997 | **************************/ |
| 998 | |
| 999 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
| 1000 | { |
| 1001 | |
| 1002 | r01 = _mm_mul_ps(rsq01,rinv01); |
| 1003 | r01 = _mm_andnot_ps(dummy_mask,r01); |
| 1004 | |
| 1005 | /* EWALD ELECTROSTATICS */ |
| 1006 | |
| 1007 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1008 | ewrt = _mm_mul_ps(r01,ewtabscale); |
| 1009 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1010 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1011 | ewitab = _mm_slli_epi32(ewitab,2); |
| 1012 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 1013 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 1014 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 1015 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 1016 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 1017 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 1018 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 1019 | velec = _mm_mul_ps(qq01,_mm_sub_ps(_mm_sub_ps(rinv01,sh_ewald),velec)); |
| 1020 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
| 1021 | |
| 1022 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
| 1023 | |
| 1024 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 1025 | velec = _mm_and_ps(velec,cutoff_mask); |
| 1026 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 1027 | velecsum = _mm_add_ps(velecsum,velec); |
| 1028 | |
| 1029 | fscal = felec; |
| 1030 | |
| 1031 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1032 | |
| 1033 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1034 | |
| 1035 | /* Calculate temporary vectorial force */ |
| 1036 | tx = _mm_mul_ps(fscal,dx01); |
| 1037 | ty = _mm_mul_ps(fscal,dy01); |
| 1038 | tz = _mm_mul_ps(fscal,dz01); |
| 1039 | |
| 1040 | /* Update vectorial force */ |
| 1041 | fix0 = _mm_add_ps(fix0,tx); |
| 1042 | fiy0 = _mm_add_ps(fiy0,ty); |
| 1043 | fiz0 = _mm_add_ps(fiz0,tz); |
| 1044 | |
| 1045 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1046 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1047 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1048 | |
| 1049 | } |
| 1050 | |
| 1051 | /************************** |
| 1052 | * CALCULATE INTERACTIONS * |
| 1053 | **************************/ |
| 1054 | |
| 1055 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
| 1056 | { |
| 1057 | |
| 1058 | r02 = _mm_mul_ps(rsq02,rinv02); |
| 1059 | r02 = _mm_andnot_ps(dummy_mask,r02); |
| 1060 | |
| 1061 | /* EWALD ELECTROSTATICS */ |
| 1062 | |
| 1063 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1064 | ewrt = _mm_mul_ps(r02,ewtabscale); |
| 1065 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1066 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1067 | ewitab = _mm_slli_epi32(ewitab,2); |
| 1068 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 1069 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 1070 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 1071 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 1072 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 1073 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 1074 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 1075 | velec = _mm_mul_ps(qq02,_mm_sub_ps(_mm_sub_ps(rinv02,sh_ewald),velec)); |
| 1076 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
| 1077 | |
| 1078 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
| 1079 | |
| 1080 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 1081 | velec = _mm_and_ps(velec,cutoff_mask); |
| 1082 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 1083 | velecsum = _mm_add_ps(velecsum,velec); |
| 1084 | |
| 1085 | fscal = felec; |
| 1086 | |
| 1087 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1088 | |
| 1089 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1090 | |
| 1091 | /* Calculate temporary vectorial force */ |
| 1092 | tx = _mm_mul_ps(fscal,dx02); |
| 1093 | ty = _mm_mul_ps(fscal,dy02); |
| 1094 | tz = _mm_mul_ps(fscal,dz02); |
| 1095 | |
| 1096 | /* Update vectorial force */ |
| 1097 | fix0 = _mm_add_ps(fix0,tx); |
| 1098 | fiy0 = _mm_add_ps(fiy0,ty); |
| 1099 | fiz0 = _mm_add_ps(fiz0,tz); |
| 1100 | |
| 1101 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1102 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1103 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1104 | |
| 1105 | } |
| 1106 | |
| 1107 | /************************** |
| 1108 | * CALCULATE INTERACTIONS * |
| 1109 | **************************/ |
| 1110 | |
| 1111 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
| 1112 | { |
| 1113 | |
| 1114 | r10 = _mm_mul_ps(rsq10,rinv10); |
| 1115 | r10 = _mm_andnot_ps(dummy_mask,r10); |
| 1116 | |
| 1117 | /* EWALD ELECTROSTATICS */ |
| 1118 | |
| 1119 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1120 | ewrt = _mm_mul_ps(r10,ewtabscale); |
| 1121 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1122 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1123 | ewitab = _mm_slli_epi32(ewitab,2); |
| 1124 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 1125 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 1126 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 1127 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 1128 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 1129 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 1130 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 1131 | velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec)); |
| 1132 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
| 1133 | |
| 1134 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
| 1135 | |
| 1136 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 1137 | velec = _mm_and_ps(velec,cutoff_mask); |
| 1138 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 1139 | velecsum = _mm_add_ps(velecsum,velec); |
| 1140 | |
| 1141 | fscal = felec; |
| 1142 | |
| 1143 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1144 | |
| 1145 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1146 | |
| 1147 | /* Calculate temporary vectorial force */ |
| 1148 | tx = _mm_mul_ps(fscal,dx10); |
| 1149 | ty = _mm_mul_ps(fscal,dy10); |
| 1150 | tz = _mm_mul_ps(fscal,dz10); |
| 1151 | |
| 1152 | /* Update vectorial force */ |
| 1153 | fix1 = _mm_add_ps(fix1,tx); |
| 1154 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1155 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1156 | |
| 1157 | fjx0 = _mm_add_ps(fjx0,tx); |
| 1158 | fjy0 = _mm_add_ps(fjy0,ty); |
| 1159 | fjz0 = _mm_add_ps(fjz0,tz); |
| 1160 | |
| 1161 | } |
| 1162 | |
| 1163 | /************************** |
| 1164 | * CALCULATE INTERACTIONS * |
| 1165 | **************************/ |
| 1166 | |
| 1167 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
| 1168 | { |
| 1169 | |
| 1170 | r11 = _mm_mul_ps(rsq11,rinv11); |
| 1171 | r11 = _mm_andnot_ps(dummy_mask,r11); |
| 1172 | |
| 1173 | /* EWALD ELECTROSTATICS */ |
| 1174 | |
| 1175 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1176 | ewrt = _mm_mul_ps(r11,ewtabscale); |
| 1177 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1178 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1179 | ewitab = _mm_slli_epi32(ewitab,2); |
| 1180 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 1181 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 1182 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 1183 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 1184 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 1185 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 1186 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 1187 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_sub_ps(rinv11,sh_ewald),velec)); |
| 1188 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
| 1189 | |
| 1190 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
| 1191 | |
| 1192 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 1193 | velec = _mm_and_ps(velec,cutoff_mask); |
| 1194 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 1195 | velecsum = _mm_add_ps(velecsum,velec); |
| 1196 | |
| 1197 | fscal = felec; |
| 1198 | |
| 1199 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1200 | |
| 1201 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1202 | |
| 1203 | /* Calculate temporary vectorial force */ |
| 1204 | tx = _mm_mul_ps(fscal,dx11); |
| 1205 | ty = _mm_mul_ps(fscal,dy11); |
| 1206 | tz = _mm_mul_ps(fscal,dz11); |
| 1207 | |
| 1208 | /* Update vectorial force */ |
| 1209 | fix1 = _mm_add_ps(fix1,tx); |
| 1210 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1211 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1212 | |
| 1213 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1214 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1215 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1216 | |
| 1217 | } |
| 1218 | |
| 1219 | /************************** |
| 1220 | * CALCULATE INTERACTIONS * |
| 1221 | **************************/ |
| 1222 | |
| 1223 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
| 1224 | { |
| 1225 | |
| 1226 | r12 = _mm_mul_ps(rsq12,rinv12); |
| 1227 | r12 = _mm_andnot_ps(dummy_mask,r12); |
| 1228 | |
| 1229 | /* EWALD ELECTROSTATICS */ |
| 1230 | |
| 1231 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1232 | ewrt = _mm_mul_ps(r12,ewtabscale); |
| 1233 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1234 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1235 | ewitab = _mm_slli_epi32(ewitab,2); |
| 1236 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 1237 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 1238 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 1239 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 1240 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 1241 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 1242 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 1243 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_sub_ps(rinv12,sh_ewald),velec)); |
| 1244 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
| 1245 | |
| 1246 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
| 1247 | |
| 1248 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 1249 | velec = _mm_and_ps(velec,cutoff_mask); |
| 1250 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 1251 | velecsum = _mm_add_ps(velecsum,velec); |
| 1252 | |
| 1253 | fscal = felec; |
| 1254 | |
| 1255 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1256 | |
| 1257 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1258 | |
| 1259 | /* Calculate temporary vectorial force */ |
| 1260 | tx = _mm_mul_ps(fscal,dx12); |
| 1261 | ty = _mm_mul_ps(fscal,dy12); |
| 1262 | tz = _mm_mul_ps(fscal,dz12); |
| 1263 | |
| 1264 | /* Update vectorial force */ |
| 1265 | fix1 = _mm_add_ps(fix1,tx); |
| 1266 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1267 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1268 | |
| 1269 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1270 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1271 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1272 | |
| 1273 | } |
| 1274 | |
| 1275 | /************************** |
| 1276 | * CALCULATE INTERACTIONS * |
| 1277 | **************************/ |
| 1278 | |
| 1279 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
| 1280 | { |
| 1281 | |
| 1282 | r20 = _mm_mul_ps(rsq20,rinv20); |
| 1283 | r20 = _mm_andnot_ps(dummy_mask,r20); |
| 1284 | |
| 1285 | /* EWALD ELECTROSTATICS */ |
| 1286 | |
| 1287 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1288 | ewrt = _mm_mul_ps(r20,ewtabscale); |
| 1289 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1290 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1291 | ewitab = _mm_slli_epi32(ewitab,2); |
| 1292 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 1293 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 1294 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 1295 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 1296 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 1297 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 1298 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 1299 | velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec)); |
| 1300 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
| 1301 | |
| 1302 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
| 1303 | |
| 1304 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 1305 | velec = _mm_and_ps(velec,cutoff_mask); |
| 1306 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 1307 | velecsum = _mm_add_ps(velecsum,velec); |
| 1308 | |
| 1309 | fscal = felec; |
| 1310 | |
| 1311 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1312 | |
| 1313 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1314 | |
| 1315 | /* Calculate temporary vectorial force */ |
| 1316 | tx = _mm_mul_ps(fscal,dx20); |
| 1317 | ty = _mm_mul_ps(fscal,dy20); |
| 1318 | tz = _mm_mul_ps(fscal,dz20); |
| 1319 | |
| 1320 | /* Update vectorial force */ |
| 1321 | fix2 = _mm_add_ps(fix2,tx); |
| 1322 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1323 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1324 | |
| 1325 | fjx0 = _mm_add_ps(fjx0,tx); |
| 1326 | fjy0 = _mm_add_ps(fjy0,ty); |
| 1327 | fjz0 = _mm_add_ps(fjz0,tz); |
| 1328 | |
| 1329 | } |
| 1330 | |
| 1331 | /************************** |
| 1332 | * CALCULATE INTERACTIONS * |
| 1333 | **************************/ |
| 1334 | |
| 1335 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
| 1336 | { |
| 1337 | |
| 1338 | r21 = _mm_mul_ps(rsq21,rinv21); |
| 1339 | r21 = _mm_andnot_ps(dummy_mask,r21); |
| 1340 | |
| 1341 | /* EWALD ELECTROSTATICS */ |
| 1342 | |
| 1343 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1344 | ewrt = _mm_mul_ps(r21,ewtabscale); |
| 1345 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1346 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1347 | ewitab = _mm_slli_epi32(ewitab,2); |
| 1348 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 1349 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 1350 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 1351 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 1352 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 1353 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 1354 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 1355 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_sub_ps(rinv21,sh_ewald),velec)); |
| 1356 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
| 1357 | |
| 1358 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
| 1359 | |
| 1360 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 1361 | velec = _mm_and_ps(velec,cutoff_mask); |
| 1362 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 1363 | velecsum = _mm_add_ps(velecsum,velec); |
| 1364 | |
| 1365 | fscal = felec; |
| 1366 | |
| 1367 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1368 | |
| 1369 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1370 | |
| 1371 | /* Calculate temporary vectorial force */ |
| 1372 | tx = _mm_mul_ps(fscal,dx21); |
| 1373 | ty = _mm_mul_ps(fscal,dy21); |
| 1374 | tz = _mm_mul_ps(fscal,dz21); |
| 1375 | |
| 1376 | /* Update vectorial force */ |
| 1377 | fix2 = _mm_add_ps(fix2,tx); |
| 1378 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1379 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1380 | |
| 1381 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1382 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1383 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1384 | |
| 1385 | } |
| 1386 | |
| 1387 | /************************** |
| 1388 | * CALCULATE INTERACTIONS * |
| 1389 | **************************/ |
| 1390 | |
| 1391 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
| 1392 | { |
| 1393 | |
| 1394 | r22 = _mm_mul_ps(rsq22,rinv22); |
| 1395 | r22 = _mm_andnot_ps(dummy_mask,r22); |
| 1396 | |
| 1397 | /* EWALD ELECTROSTATICS */ |
| 1398 | |
| 1399 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1400 | ewrt = _mm_mul_ps(r22,ewtabscale); |
| 1401 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1402 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1403 | ewitab = _mm_slli_epi32(ewitab,2); |
| 1404 | ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})) ); |
| 1405 | ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})) ); |
| 1406 | ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})) ); |
| 1407 | ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})) ); |
| 1408 | _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((ewtabF ), (ewtabD)); tmp2 = _mm_unpacklo_ps((ewtabV), (ewtabFn)); tmp1 = _mm_unpackhi_ps((ewtabF), (ewtabD)); tmp3 = _mm_unpackhi_ps ((ewtabV), (ewtabFn)); (ewtabF) = _mm_movelh_ps(tmp0, tmp2); ( ewtabD) = _mm_movehl_ps(tmp2, tmp0); (ewtabV) = _mm_movelh_ps (tmp1, tmp3); (ewtabFn) = _mm_movehl_ps(tmp3, tmp1); } while ( 0); |
| 1409 | felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD)); |
| 1410 | velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec))); |
| 1411 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_sub_ps(rinv22,sh_ewald),velec)); |
| 1412 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
| 1413 | |
| 1414 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
| 1415 | |
| 1416 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 1417 | velec = _mm_and_ps(velec,cutoff_mask); |
| 1418 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 1419 | velecsum = _mm_add_ps(velecsum,velec); |
| 1420 | |
| 1421 | fscal = felec; |
| 1422 | |
| 1423 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1424 | |
| 1425 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1426 | |
| 1427 | /* Calculate temporary vectorial force */ |
| 1428 | tx = _mm_mul_ps(fscal,dx22); |
| 1429 | ty = _mm_mul_ps(fscal,dy22); |
| 1430 | tz = _mm_mul_ps(fscal,dz22); |
| 1431 | |
| 1432 | /* Update vectorial force */ |
| 1433 | fix2 = _mm_add_ps(fix2,tx); |
| 1434 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1435 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1436 | |
| 1437 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1438 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1439 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1440 | |
| 1441 | } |
| 1442 | |
| 1443 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 1444 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 1445 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 1446 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 1447 | |
| 1448 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
| 1449 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
| 1450 | |
| 1451 | /* Inner loop uses 459 flops */ |
| 1452 | } |
| 1453 | |
| 1454 | /* End of innermost loop */ |
| 1455 | |
| 1456 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
| 1457 | f+i_coord_offset,fshift+i_shift_offset); |
| 1458 | |
| 1459 | ggid = gid[iidx]; |
| 1460 | /* Update potential energies */ |
| 1461 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
| 1462 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
| 1463 | |
| 1464 | /* Increment number of inner iterations */ |
| 1465 | inneriter += j_index_end - j_index_start; |
| 1466 | |
| 1467 | /* Outer loop uses 20 flops */ |
| 1468 | } |
| 1469 | |
| 1470 | /* Increment number of outer iterations */ |
| 1471 | outeriter += nri; |
| 1472 | |
| 1473 | /* Update outer/inner flops */ |
| 1474 | |
| 1475 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*459)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*20 + inneriter*459; |
| 1476 | } |
| 1477 | /* |
| 1478 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sse4_1_single |
| 1479 | * Electrostatics interaction: Ewald |
| 1480 | * VdW interaction: LJEwald |
| 1481 | * Geometry: Water3-Water3 |
| 1482 | * Calculate force/pot: Force |
| 1483 | */ |
| 1484 | void |
| 1485 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sse4_1_single |
| 1486 | (t_nblist * gmx_restrict nlist, |
| 1487 | rvec * gmx_restrict xx, |
| 1488 | rvec * gmx_restrict ff, |
| 1489 | t_forcerec * gmx_restrict fr, |
| 1490 | t_mdatoms * gmx_restrict mdatoms, |
| 1491 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
| 1492 | t_nrnb * gmx_restrict nrnb) |
| 1493 | { |
| 1494 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
| 1495 | * just 0 for non-waters. |
| 1496 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
| 1497 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
| 1498 | */ |
| 1499 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
| 1500 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
| 1501 | int jnrA,jnrB,jnrC,jnrD; |
| 1502 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
| 1503 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
| 1504 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 1505 | real rcutoff_scalar; |
| 1506 | real *shiftvec,*fshift,*x,*f; |
| 1507 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
| 1508 | real scratch[4*DIM3]; |
| 1509 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
| 1510 | int vdwioffset0; |
| 1511 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
| 1512 | int vdwioffset1; |
| 1513 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
| 1514 | int vdwioffset2; |
| 1515 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
| 1516 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
| 1517 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 1518 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
| 1519 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
| 1520 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
| 1521 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
| 1522 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
| 1523 | __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01; |
| 1524 | __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02; |
| 1525 | __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10; |
| 1526 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
| 1527 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
| 1528 | __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20; |
| 1529 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
| 1530 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
| 1531 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 1532 | real *charge; |
| 1533 | int nvdwtype; |
| 1534 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
| 1535 | int *vdwtype; |
| 1536 | real *vdwparam; |
| 1537 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
| 1538 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
| 1539 | __m128 c6grid_00; |
| 1540 | __m128 c6grid_01; |
| 1541 | __m128 c6grid_02; |
| 1542 | __m128 c6grid_10; |
| 1543 | __m128 c6grid_11; |
| 1544 | __m128 c6grid_12; |
| 1545 | __m128 c6grid_20; |
| 1546 | __m128 c6grid_21; |
| 1547 | __m128 c6grid_22; |
| 1548 | __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald; |
| 1549 | real *vdwgridparam; |
| 1550 | __m128 one_half = _mm_set1_ps(0.5); |
| 1551 | __m128 minus_one = _mm_set1_ps(-1.0); |
| 1552 | __m128i ewitab; |
| 1553 | __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV; |
| 1554 | real *ewtab; |
| 1555 | __m128 dummy_mask,cutoff_mask; |
| 1556 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 1557 | __m128 one = _mm_set1_ps(1.0); |
| 1558 | __m128 two = _mm_set1_ps(2.0); |
| 1559 | x = xx[0]; |
| 1560 | f = ff[0]; |
| 1561 | |
| 1562 | nri = nlist->nri; |
| 1563 | iinr = nlist->iinr; |
| 1564 | jindex = nlist->jindex; |
| 1565 | jjnr = nlist->jjnr; |
| 1566 | shiftidx = nlist->shift; |
| 1567 | gid = nlist->gid; |
| 1568 | shiftvec = fr->shift_vec[0]; |
| 1569 | fshift = fr->fshift[0]; |
| 1570 | facel = _mm_set1_ps(fr->epsfac); |
| 1571 | charge = mdatoms->chargeA; |
| 1572 | nvdwtype = fr->ntype; |
| 1573 | vdwparam = fr->nbfp; |
| 1574 | vdwtype = mdatoms->typeA; |
| 1575 | vdwgridparam = fr->ljpme_c6grid; |
| 1576 | sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald); |
| 1577 | ewclj = _mm_set1_ps(fr->ewaldcoeff_lj); |
| 1578 | ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj)); |
| 1579 | |
| 1580 | sh_ewald = _mm_set1_ps(fr->ic->sh_ewald); |
| 1581 | ewtab = fr->ic->tabq_coul_F; |
| 1582 | ewtabscale = _mm_set1_ps(fr->ic->tabq_scale); |
| 1583 | ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale); |
| 1584 | |
| 1585 | /* Setup water-specific parameters */ |
| 1586 | inr = nlist->iinr[0]; |
| 1587 | iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0])); |
| 1588 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
| 1589 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
| 1590 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 1591 | |
| 1592 | jq0 = _mm_set1_ps(charge[inr+0]); |
| 1593 | jq1 = _mm_set1_ps(charge[inr+1]); |
| 1594 | jq2 = _mm_set1_ps(charge[inr+2]); |
| 1595 | vdwjidx0A = 2*vdwtype[inr+0]; |
| 1596 | qq00 = _mm_mul_ps(iq0,jq0); |
| 1597 | c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]); |
| 1598 | c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]); |
| 1599 | c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]); |
| 1600 | qq01 = _mm_mul_ps(iq0,jq1); |
| 1601 | qq02 = _mm_mul_ps(iq0,jq2); |
| 1602 | qq10 = _mm_mul_ps(iq1,jq0); |
| 1603 | qq11 = _mm_mul_ps(iq1,jq1); |
| 1604 | qq12 = _mm_mul_ps(iq1,jq2); |
| 1605 | qq20 = _mm_mul_ps(iq2,jq0); |
| 1606 | qq21 = _mm_mul_ps(iq2,jq1); |
| 1607 | qq22 = _mm_mul_ps(iq2,jq2); |
| 1608 | |
| 1609 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
| 1610 | rcutoff_scalar = fr->rcoulomb; |
| 1611 | rcutoff = _mm_set1_ps(rcutoff_scalar); |
| 1612 | rcutoff2 = _mm_mul_ps(rcutoff,rcutoff); |
| 1613 | |
| 1614 | sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6); |
| 1615 | rvdw = _mm_set1_ps(fr->rvdw); |
| 1616 | |
| 1617 | /* Avoid stupid compiler warnings */ |
| 1618 | jnrA = jnrB = jnrC = jnrD = 0; |
| 1619 | j_coord_offsetA = 0; |
| 1620 | j_coord_offsetB = 0; |
| 1621 | j_coord_offsetC = 0; |
| 1622 | j_coord_offsetD = 0; |
| 1623 | |
| 1624 | outeriter = 0; |
| 1625 | inneriter = 0; |
| 1626 | |
| 1627 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 1628 | { |
| 1629 | scratch[iidx] = 0.0; |
| 1630 | } |
| 1631 | |
| 1632 | /* Start outer loop over neighborlists */ |
| 1633 | for(iidx=0; iidx<nri; iidx++) |
| 1634 | { |
| 1635 | /* Load shift vector for this list */ |
| 1636 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 1637 | |
| 1638 | /* Load limits for loop over neighbors */ |
| 1639 | j_index_start = jindex[iidx]; |
| 1640 | j_index_end = jindex[iidx+1]; |
| 1641 | |
| 1642 | /* Get outer coordinate index */ |
| 1643 | inr = iinr[iidx]; |
| 1644 | i_coord_offset = DIM3*inr; |
| 1645 | |
| 1646 | /* Load i particle coords and add shift vector */ |
| 1647 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset, |
| 1648 | &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2); |
| 1649 | |
| 1650 | fix0 = _mm_setzero_ps(); |
| 1651 | fiy0 = _mm_setzero_ps(); |
| 1652 | fiz0 = _mm_setzero_ps(); |
| 1653 | fix1 = _mm_setzero_ps(); |
| 1654 | fiy1 = _mm_setzero_ps(); |
| 1655 | fiz1 = _mm_setzero_ps(); |
| 1656 | fix2 = _mm_setzero_ps(); |
| 1657 | fiy2 = _mm_setzero_ps(); |
| 1658 | fiz2 = _mm_setzero_ps(); |
| 1659 | |
| 1660 | /* Start inner kernel loop */ |
| 1661 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 1662 | { |
| 1663 | |
| 1664 | /* Get j neighbor index, and coordinate index */ |
| 1665 | jnrA = jjnr[jidx]; |
| 1666 | jnrB = jjnr[jidx+1]; |
| 1667 | jnrC = jjnr[jidx+2]; |
| 1668 | jnrD = jjnr[jidx+3]; |
| 1669 | j_coord_offsetA = DIM3*jnrA; |
| 1670 | j_coord_offsetB = DIM3*jnrB; |
| 1671 | j_coord_offsetC = DIM3*jnrC; |
| 1672 | j_coord_offsetD = DIM3*jnrD; |
| 1673 | |
| 1674 | /* load j atom coordinates */ |
| 1675 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 1676 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 1677 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
| 1678 | |
| 1679 | /* Calculate displacement vector */ |
| 1680 | dx00 = _mm_sub_ps(ix0,jx0); |
| 1681 | dy00 = _mm_sub_ps(iy0,jy0); |
| 1682 | dz00 = _mm_sub_ps(iz0,jz0); |
| 1683 | dx01 = _mm_sub_ps(ix0,jx1); |
| 1684 | dy01 = _mm_sub_ps(iy0,jy1); |
| 1685 | dz01 = _mm_sub_ps(iz0,jz1); |
| 1686 | dx02 = _mm_sub_ps(ix0,jx2); |
| 1687 | dy02 = _mm_sub_ps(iy0,jy2); |
| 1688 | dz02 = _mm_sub_ps(iz0,jz2); |
| 1689 | dx10 = _mm_sub_ps(ix1,jx0); |
| 1690 | dy10 = _mm_sub_ps(iy1,jy0); |
| 1691 | dz10 = _mm_sub_ps(iz1,jz0); |
| 1692 | dx11 = _mm_sub_ps(ix1,jx1); |
| 1693 | dy11 = _mm_sub_ps(iy1,jy1); |
| 1694 | dz11 = _mm_sub_ps(iz1,jz1); |
| 1695 | dx12 = _mm_sub_ps(ix1,jx2); |
| 1696 | dy12 = _mm_sub_ps(iy1,jy2); |
| 1697 | dz12 = _mm_sub_ps(iz1,jz2); |
| 1698 | dx20 = _mm_sub_ps(ix2,jx0); |
| 1699 | dy20 = _mm_sub_ps(iy2,jy0); |
| 1700 | dz20 = _mm_sub_ps(iz2,jz0); |
| 1701 | dx21 = _mm_sub_ps(ix2,jx1); |
| 1702 | dy21 = _mm_sub_ps(iy2,jy1); |
| 1703 | dz21 = _mm_sub_ps(iz2,jz1); |
| 1704 | dx22 = _mm_sub_ps(ix2,jx2); |
| 1705 | dy22 = _mm_sub_ps(iy2,jy2); |
| 1706 | dz22 = _mm_sub_ps(iz2,jz2); |
| 1707 | |
| 1708 | /* Calculate squared distance and things based on it */ |
| 1709 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 1710 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
| 1711 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
| 1712 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
| 1713 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 1714 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 1715 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
| 1716 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 1717 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 1718 | |
| 1719 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 1720 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
| 1721 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
| 1722 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
| 1723 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 1724 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 1725 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
| 1726 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 1727 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 1728 | |
| 1729 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 1730 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
| 1731 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
| 1732 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
| 1733 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 1734 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 1735 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
| 1736 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 1737 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 1738 | |
| 1739 | fjx0 = _mm_setzero_ps(); |
| 1740 | fjy0 = _mm_setzero_ps(); |
| 1741 | fjz0 = _mm_setzero_ps(); |
| 1742 | fjx1 = _mm_setzero_ps(); |
| 1743 | fjy1 = _mm_setzero_ps(); |
| 1744 | fjz1 = _mm_setzero_ps(); |
| 1745 | fjx2 = _mm_setzero_ps(); |
| 1746 | fjy2 = _mm_setzero_ps(); |
| 1747 | fjz2 = _mm_setzero_ps(); |
| 1748 | |
| 1749 | /************************** |
| 1750 | * CALCULATE INTERACTIONS * |
| 1751 | **************************/ |
| 1752 | |
| 1753 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
| 1754 | { |
| 1755 | |
| 1756 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 1757 | |
| 1758 | /* EWALD ELECTROSTATICS */ |
| 1759 | |
| 1760 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1761 | ewrt = _mm_mul_ps(r00,ewtabscale); |
| 1762 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1763 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1764 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 1765 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 1766 | &ewtabF,&ewtabFn); |
| 1767 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 1768 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
| 1769 | |
| 1770 | /* Analytical LJ-PME */ |
| 1771 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 1772 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
| 1773 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
| 1774 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
| 1775 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
| 1776 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
| 1777 | /* f6A = 6 * C6grid * (1 - poly) */ |
| 1778 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
| 1779 | /* f6B = C6grid * exponent * beta^6 */ |
| 1780 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
| 1781 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
| 1782 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
| 1783 | |
| 1784 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
| 1785 | |
| 1786 | fscal = _mm_add_ps(felec,fvdw); |
| 1787 | |
| 1788 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1789 | |
| 1790 | /* Calculate temporary vectorial force */ |
| 1791 | tx = _mm_mul_ps(fscal,dx00); |
| 1792 | ty = _mm_mul_ps(fscal,dy00); |
| 1793 | tz = _mm_mul_ps(fscal,dz00); |
| 1794 | |
| 1795 | /* Update vectorial force */ |
| 1796 | fix0 = _mm_add_ps(fix0,tx); |
| 1797 | fiy0 = _mm_add_ps(fiy0,ty); |
| 1798 | fiz0 = _mm_add_ps(fiz0,tz); |
| 1799 | |
| 1800 | fjx0 = _mm_add_ps(fjx0,tx); |
| 1801 | fjy0 = _mm_add_ps(fjy0,ty); |
| 1802 | fjz0 = _mm_add_ps(fjz0,tz); |
| 1803 | |
| 1804 | } |
| 1805 | |
| 1806 | /************************** |
| 1807 | * CALCULATE INTERACTIONS * |
| 1808 | **************************/ |
| 1809 | |
| 1810 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
| 1811 | { |
| 1812 | |
| 1813 | r01 = _mm_mul_ps(rsq01,rinv01); |
| 1814 | |
| 1815 | /* EWALD ELECTROSTATICS */ |
| 1816 | |
| 1817 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1818 | ewrt = _mm_mul_ps(r01,ewtabscale); |
| 1819 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1820 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1821 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 1822 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 1823 | &ewtabF,&ewtabFn); |
| 1824 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 1825 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
| 1826 | |
| 1827 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
| 1828 | |
| 1829 | fscal = felec; |
| 1830 | |
| 1831 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1832 | |
| 1833 | /* Calculate temporary vectorial force */ |
| 1834 | tx = _mm_mul_ps(fscal,dx01); |
| 1835 | ty = _mm_mul_ps(fscal,dy01); |
| 1836 | tz = _mm_mul_ps(fscal,dz01); |
| 1837 | |
| 1838 | /* Update vectorial force */ |
| 1839 | fix0 = _mm_add_ps(fix0,tx); |
| 1840 | fiy0 = _mm_add_ps(fiy0,ty); |
| 1841 | fiz0 = _mm_add_ps(fiz0,tz); |
| 1842 | |
| 1843 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1844 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1845 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1846 | |
| 1847 | } |
| 1848 | |
| 1849 | /************************** |
| 1850 | * CALCULATE INTERACTIONS * |
| 1851 | **************************/ |
| 1852 | |
| 1853 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
| 1854 | { |
| 1855 | |
| 1856 | r02 = _mm_mul_ps(rsq02,rinv02); |
| 1857 | |
| 1858 | /* EWALD ELECTROSTATICS */ |
| 1859 | |
| 1860 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1861 | ewrt = _mm_mul_ps(r02,ewtabscale); |
| 1862 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1863 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1864 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 1865 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 1866 | &ewtabF,&ewtabFn); |
| 1867 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 1868 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
| 1869 | |
| 1870 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
| 1871 | |
| 1872 | fscal = felec; |
| 1873 | |
| 1874 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1875 | |
| 1876 | /* Calculate temporary vectorial force */ |
| 1877 | tx = _mm_mul_ps(fscal,dx02); |
| 1878 | ty = _mm_mul_ps(fscal,dy02); |
| 1879 | tz = _mm_mul_ps(fscal,dz02); |
| 1880 | |
| 1881 | /* Update vectorial force */ |
| 1882 | fix0 = _mm_add_ps(fix0,tx); |
| 1883 | fiy0 = _mm_add_ps(fiy0,ty); |
| 1884 | fiz0 = _mm_add_ps(fiz0,tz); |
| 1885 | |
| 1886 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1887 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1888 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1889 | |
| 1890 | } |
| 1891 | |
| 1892 | /************************** |
| 1893 | * CALCULATE INTERACTIONS * |
| 1894 | **************************/ |
| 1895 | |
| 1896 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
| 1897 | { |
| 1898 | |
| 1899 | r10 = _mm_mul_ps(rsq10,rinv10); |
| 1900 | |
| 1901 | /* EWALD ELECTROSTATICS */ |
| 1902 | |
| 1903 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1904 | ewrt = _mm_mul_ps(r10,ewtabscale); |
| 1905 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1906 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1907 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 1908 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 1909 | &ewtabF,&ewtabFn); |
| 1910 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 1911 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
| 1912 | |
| 1913 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
| 1914 | |
| 1915 | fscal = felec; |
| 1916 | |
| 1917 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1918 | |
| 1919 | /* Calculate temporary vectorial force */ |
| 1920 | tx = _mm_mul_ps(fscal,dx10); |
| 1921 | ty = _mm_mul_ps(fscal,dy10); |
| 1922 | tz = _mm_mul_ps(fscal,dz10); |
| 1923 | |
| 1924 | /* Update vectorial force */ |
| 1925 | fix1 = _mm_add_ps(fix1,tx); |
| 1926 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1927 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1928 | |
| 1929 | fjx0 = _mm_add_ps(fjx0,tx); |
| 1930 | fjy0 = _mm_add_ps(fjy0,ty); |
| 1931 | fjz0 = _mm_add_ps(fjz0,tz); |
| 1932 | |
| 1933 | } |
| 1934 | |
| 1935 | /************************** |
| 1936 | * CALCULATE INTERACTIONS * |
| 1937 | **************************/ |
| 1938 | |
| 1939 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
| 1940 | { |
| 1941 | |
| 1942 | r11 = _mm_mul_ps(rsq11,rinv11); |
| 1943 | |
| 1944 | /* EWALD ELECTROSTATICS */ |
| 1945 | |
| 1946 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1947 | ewrt = _mm_mul_ps(r11,ewtabscale); |
| 1948 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1949 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1950 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 1951 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 1952 | &ewtabF,&ewtabFn); |
| 1953 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 1954 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
| 1955 | |
| 1956 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
| 1957 | |
| 1958 | fscal = felec; |
| 1959 | |
| 1960 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 1961 | |
| 1962 | /* Calculate temporary vectorial force */ |
| 1963 | tx = _mm_mul_ps(fscal,dx11); |
| 1964 | ty = _mm_mul_ps(fscal,dy11); |
| 1965 | tz = _mm_mul_ps(fscal,dz11); |
| 1966 | |
| 1967 | /* Update vectorial force */ |
| 1968 | fix1 = _mm_add_ps(fix1,tx); |
| 1969 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1970 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1971 | |
| 1972 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1973 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1974 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1975 | |
| 1976 | } |
| 1977 | |
| 1978 | /************************** |
| 1979 | * CALCULATE INTERACTIONS * |
| 1980 | **************************/ |
| 1981 | |
| 1982 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
| 1983 | { |
| 1984 | |
| 1985 | r12 = _mm_mul_ps(rsq12,rinv12); |
| 1986 | |
| 1987 | /* EWALD ELECTROSTATICS */ |
| 1988 | |
| 1989 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 1990 | ewrt = _mm_mul_ps(r12,ewtabscale); |
| 1991 | ewitab = _mm_cvttps_epi32(ewrt); |
| 1992 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 1993 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 1994 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 1995 | &ewtabF,&ewtabFn); |
| 1996 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 1997 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
| 1998 | |
| 1999 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
| 2000 | |
| 2001 | fscal = felec; |
| 2002 | |
| 2003 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2004 | |
| 2005 | /* Calculate temporary vectorial force */ |
| 2006 | tx = _mm_mul_ps(fscal,dx12); |
| 2007 | ty = _mm_mul_ps(fscal,dy12); |
| 2008 | tz = _mm_mul_ps(fscal,dz12); |
| 2009 | |
| 2010 | /* Update vectorial force */ |
| 2011 | fix1 = _mm_add_ps(fix1,tx); |
| 2012 | fiy1 = _mm_add_ps(fiy1,ty); |
| 2013 | fiz1 = _mm_add_ps(fiz1,tz); |
| 2014 | |
| 2015 | fjx2 = _mm_add_ps(fjx2,tx); |
| 2016 | fjy2 = _mm_add_ps(fjy2,ty); |
| 2017 | fjz2 = _mm_add_ps(fjz2,tz); |
| 2018 | |
| 2019 | } |
| 2020 | |
| 2021 | /************************** |
| 2022 | * CALCULATE INTERACTIONS * |
| 2023 | **************************/ |
| 2024 | |
| 2025 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
| 2026 | { |
| 2027 | |
| 2028 | r20 = _mm_mul_ps(rsq20,rinv20); |
| 2029 | |
| 2030 | /* EWALD ELECTROSTATICS */ |
| 2031 | |
| 2032 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2033 | ewrt = _mm_mul_ps(r20,ewtabscale); |
| 2034 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2035 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2036 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2037 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2038 | &ewtabF,&ewtabFn); |
| 2039 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2040 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
| 2041 | |
| 2042 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
| 2043 | |
| 2044 | fscal = felec; |
| 2045 | |
| 2046 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2047 | |
| 2048 | /* Calculate temporary vectorial force */ |
| 2049 | tx = _mm_mul_ps(fscal,dx20); |
| 2050 | ty = _mm_mul_ps(fscal,dy20); |
| 2051 | tz = _mm_mul_ps(fscal,dz20); |
| 2052 | |
| 2053 | /* Update vectorial force */ |
| 2054 | fix2 = _mm_add_ps(fix2,tx); |
| 2055 | fiy2 = _mm_add_ps(fiy2,ty); |
| 2056 | fiz2 = _mm_add_ps(fiz2,tz); |
| 2057 | |
| 2058 | fjx0 = _mm_add_ps(fjx0,tx); |
| 2059 | fjy0 = _mm_add_ps(fjy0,ty); |
| 2060 | fjz0 = _mm_add_ps(fjz0,tz); |
| 2061 | |
| 2062 | } |
| 2063 | |
| 2064 | /************************** |
| 2065 | * CALCULATE INTERACTIONS * |
| 2066 | **************************/ |
| 2067 | |
| 2068 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
| 2069 | { |
| 2070 | |
| 2071 | r21 = _mm_mul_ps(rsq21,rinv21); |
| 2072 | |
| 2073 | /* EWALD ELECTROSTATICS */ |
| 2074 | |
| 2075 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2076 | ewrt = _mm_mul_ps(r21,ewtabscale); |
| 2077 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2078 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2079 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2080 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2081 | &ewtabF,&ewtabFn); |
| 2082 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2083 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
| 2084 | |
| 2085 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
| 2086 | |
| 2087 | fscal = felec; |
| 2088 | |
| 2089 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2090 | |
| 2091 | /* Calculate temporary vectorial force */ |
| 2092 | tx = _mm_mul_ps(fscal,dx21); |
| 2093 | ty = _mm_mul_ps(fscal,dy21); |
| 2094 | tz = _mm_mul_ps(fscal,dz21); |
| 2095 | |
| 2096 | /* Update vectorial force */ |
| 2097 | fix2 = _mm_add_ps(fix2,tx); |
| 2098 | fiy2 = _mm_add_ps(fiy2,ty); |
| 2099 | fiz2 = _mm_add_ps(fiz2,tz); |
| 2100 | |
| 2101 | fjx1 = _mm_add_ps(fjx1,tx); |
| 2102 | fjy1 = _mm_add_ps(fjy1,ty); |
| 2103 | fjz1 = _mm_add_ps(fjz1,tz); |
| 2104 | |
| 2105 | } |
| 2106 | |
| 2107 | /************************** |
| 2108 | * CALCULATE INTERACTIONS * |
| 2109 | **************************/ |
| 2110 | |
| 2111 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
| 2112 | { |
| 2113 | |
| 2114 | r22 = _mm_mul_ps(rsq22,rinv22); |
| 2115 | |
| 2116 | /* EWALD ELECTROSTATICS */ |
| 2117 | |
| 2118 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2119 | ewrt = _mm_mul_ps(r22,ewtabscale); |
| 2120 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2121 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2122 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2123 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2124 | &ewtabF,&ewtabFn); |
| 2125 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2126 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
| 2127 | |
| 2128 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
| 2129 | |
| 2130 | fscal = felec; |
| 2131 | |
| 2132 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2133 | |
| 2134 | /* Calculate temporary vectorial force */ |
| 2135 | tx = _mm_mul_ps(fscal,dx22); |
| 2136 | ty = _mm_mul_ps(fscal,dy22); |
| 2137 | tz = _mm_mul_ps(fscal,dz22); |
| 2138 | |
| 2139 | /* Update vectorial force */ |
| 2140 | fix2 = _mm_add_ps(fix2,tx); |
| 2141 | fiy2 = _mm_add_ps(fiy2,ty); |
| 2142 | fiz2 = _mm_add_ps(fiz2,tz); |
| 2143 | |
| 2144 | fjx2 = _mm_add_ps(fjx2,tx); |
| 2145 | fjy2 = _mm_add_ps(fjy2,ty); |
| 2146 | fjz2 = _mm_add_ps(fjz2,tz); |
| 2147 | |
| 2148 | } |
| 2149 | |
| 2150 | fjptrA = f+j_coord_offsetA; |
| 2151 | fjptrB = f+j_coord_offsetB; |
| 2152 | fjptrC = f+j_coord_offsetC; |
| 2153 | fjptrD = f+j_coord_offsetD; |
| 2154 | |
| 2155 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
| 2156 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
| 2157 | |
| 2158 | /* Inner loop uses 374 flops */ |
| 2159 | } |
| 2160 | |
| 2161 | if(jidx<j_index_end) |
| 2162 | { |
| 2163 | |
| 2164 | /* Get j neighbor index, and coordinate index */ |
| 2165 | jnrlistA = jjnr[jidx]; |
| 2166 | jnrlistB = jjnr[jidx+1]; |
| 2167 | jnrlistC = jjnr[jidx+2]; |
| 2168 | jnrlistD = jjnr[jidx+3]; |
| 2169 | /* Sign of each element will be negative for non-real atoms. |
| 2170 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 2171 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 2172 | */ |
| 2173 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 2174 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 2175 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 2176 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 2177 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 2178 | j_coord_offsetA = DIM3*jnrA; |
| 2179 | j_coord_offsetB = DIM3*jnrB; |
| 2180 | j_coord_offsetC = DIM3*jnrC; |
| 2181 | j_coord_offsetD = DIM3*jnrD; |
| 2182 | |
| 2183 | /* load j atom coordinates */ |
| 2184 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 2185 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 2186 | &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2); |
| 2187 | |
| 2188 | /* Calculate displacement vector */ |
| 2189 | dx00 = _mm_sub_ps(ix0,jx0); |
| 2190 | dy00 = _mm_sub_ps(iy0,jy0); |
| 2191 | dz00 = _mm_sub_ps(iz0,jz0); |
| 2192 | dx01 = _mm_sub_ps(ix0,jx1); |
| 2193 | dy01 = _mm_sub_ps(iy0,jy1); |
| 2194 | dz01 = _mm_sub_ps(iz0,jz1); |
| 2195 | dx02 = _mm_sub_ps(ix0,jx2); |
| 2196 | dy02 = _mm_sub_ps(iy0,jy2); |
| 2197 | dz02 = _mm_sub_ps(iz0,jz2); |
| 2198 | dx10 = _mm_sub_ps(ix1,jx0); |
| 2199 | dy10 = _mm_sub_ps(iy1,jy0); |
| 2200 | dz10 = _mm_sub_ps(iz1,jz0); |
| 2201 | dx11 = _mm_sub_ps(ix1,jx1); |
| 2202 | dy11 = _mm_sub_ps(iy1,jy1); |
| 2203 | dz11 = _mm_sub_ps(iz1,jz1); |
| 2204 | dx12 = _mm_sub_ps(ix1,jx2); |
| 2205 | dy12 = _mm_sub_ps(iy1,jy2); |
| 2206 | dz12 = _mm_sub_ps(iz1,jz2); |
| 2207 | dx20 = _mm_sub_ps(ix2,jx0); |
| 2208 | dy20 = _mm_sub_ps(iy2,jy0); |
| 2209 | dz20 = _mm_sub_ps(iz2,jz0); |
| 2210 | dx21 = _mm_sub_ps(ix2,jx1); |
| 2211 | dy21 = _mm_sub_ps(iy2,jy1); |
| 2212 | dz21 = _mm_sub_ps(iz2,jz1); |
| 2213 | dx22 = _mm_sub_ps(ix2,jx2); |
| 2214 | dy22 = _mm_sub_ps(iy2,jy2); |
| 2215 | dz22 = _mm_sub_ps(iz2,jz2); |
| 2216 | |
| 2217 | /* Calculate squared distance and things based on it */ |
| 2218 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 2219 | rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01); |
| 2220 | rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02); |
| 2221 | rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10); |
| 2222 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 2223 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 2224 | rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20); |
| 2225 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 2226 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 2227 | |
| 2228 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 2229 | rinv01 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq01); |
| 2230 | rinv02 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq02); |
| 2231 | rinv10 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq10); |
| 2232 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 2233 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 2234 | rinv20 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq20); |
| 2235 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 2236 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 2237 | |
| 2238 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 2239 | rinvsq01 = _mm_mul_ps(rinv01,rinv01); |
| 2240 | rinvsq02 = _mm_mul_ps(rinv02,rinv02); |
| 2241 | rinvsq10 = _mm_mul_ps(rinv10,rinv10); |
| 2242 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 2243 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 2244 | rinvsq20 = _mm_mul_ps(rinv20,rinv20); |
| 2245 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 2246 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 2247 | |
| 2248 | fjx0 = _mm_setzero_ps(); |
| 2249 | fjy0 = _mm_setzero_ps(); |
| 2250 | fjz0 = _mm_setzero_ps(); |
| 2251 | fjx1 = _mm_setzero_ps(); |
| 2252 | fjy1 = _mm_setzero_ps(); |
| 2253 | fjz1 = _mm_setzero_ps(); |
| 2254 | fjx2 = _mm_setzero_ps(); |
| 2255 | fjy2 = _mm_setzero_ps(); |
| 2256 | fjz2 = _mm_setzero_ps(); |
| 2257 | |
| 2258 | /************************** |
| 2259 | * CALCULATE INTERACTIONS * |
| 2260 | **************************/ |
| 2261 | |
| 2262 | if (gmx_mm_any_lt(rsq00,rcutoff2)) |
| 2263 | { |
| 2264 | |
| 2265 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 2266 | r00 = _mm_andnot_ps(dummy_mask,r00); |
| 2267 | |
| 2268 | /* EWALD ELECTROSTATICS */ |
| 2269 | |
| 2270 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2271 | ewrt = _mm_mul_ps(r00,ewtabscale); |
| 2272 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2273 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2274 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2275 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2276 | &ewtabF,&ewtabFn); |
| 2277 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2278 | felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec)); |
| 2279 | |
| 2280 | /* Analytical LJ-PME */ |
| 2281 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 2282 | ewcljrsq = _mm_mul_ps(ewclj2,rsq00); |
| 2283 | ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2)); |
| 2284 | exponent = gmx_simd_exp_rgmx_simd_exp_f(ewcljrsq); |
| 2285 | /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */ |
| 2286 | poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half))); |
| 2287 | /* f6A = 6 * C6grid * (1 - poly) */ |
| 2288 | f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly)); |
| 2289 | /* f6B = C6grid * exponent * beta^6 */ |
| 2290 | f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)); |
| 2291 | /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */ |
| 2292 | fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00); |
| 2293 | |
| 2294 | cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2); |
| 2295 | |
| 2296 | fscal = _mm_add_ps(felec,fvdw); |
| 2297 | |
| 2298 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2299 | |
| 2300 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 2301 | |
| 2302 | /* Calculate temporary vectorial force */ |
| 2303 | tx = _mm_mul_ps(fscal,dx00); |
| 2304 | ty = _mm_mul_ps(fscal,dy00); |
| 2305 | tz = _mm_mul_ps(fscal,dz00); |
| 2306 | |
| 2307 | /* Update vectorial force */ |
| 2308 | fix0 = _mm_add_ps(fix0,tx); |
| 2309 | fiy0 = _mm_add_ps(fiy0,ty); |
| 2310 | fiz0 = _mm_add_ps(fiz0,tz); |
| 2311 | |
| 2312 | fjx0 = _mm_add_ps(fjx0,tx); |
| 2313 | fjy0 = _mm_add_ps(fjy0,ty); |
| 2314 | fjz0 = _mm_add_ps(fjz0,tz); |
| 2315 | |
| 2316 | } |
| 2317 | |
| 2318 | /************************** |
| 2319 | * CALCULATE INTERACTIONS * |
| 2320 | **************************/ |
| 2321 | |
| 2322 | if (gmx_mm_any_lt(rsq01,rcutoff2)) |
| 2323 | { |
| 2324 | |
| 2325 | r01 = _mm_mul_ps(rsq01,rinv01); |
| 2326 | r01 = _mm_andnot_ps(dummy_mask,r01); |
| 2327 | |
| 2328 | /* EWALD ELECTROSTATICS */ |
| 2329 | |
| 2330 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2331 | ewrt = _mm_mul_ps(r01,ewtabscale); |
| 2332 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2333 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2334 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2335 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2336 | &ewtabF,&ewtabFn); |
| 2337 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2338 | felec = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec)); |
| 2339 | |
| 2340 | cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2); |
| 2341 | |
| 2342 | fscal = felec; |
| 2343 | |
| 2344 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2345 | |
| 2346 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 2347 | |
| 2348 | /* Calculate temporary vectorial force */ |
| 2349 | tx = _mm_mul_ps(fscal,dx01); |
| 2350 | ty = _mm_mul_ps(fscal,dy01); |
| 2351 | tz = _mm_mul_ps(fscal,dz01); |
| 2352 | |
| 2353 | /* Update vectorial force */ |
| 2354 | fix0 = _mm_add_ps(fix0,tx); |
| 2355 | fiy0 = _mm_add_ps(fiy0,ty); |
| 2356 | fiz0 = _mm_add_ps(fiz0,tz); |
| 2357 | |
| 2358 | fjx1 = _mm_add_ps(fjx1,tx); |
| 2359 | fjy1 = _mm_add_ps(fjy1,ty); |
| 2360 | fjz1 = _mm_add_ps(fjz1,tz); |
| 2361 | |
| 2362 | } |
| 2363 | |
| 2364 | /************************** |
| 2365 | * CALCULATE INTERACTIONS * |
| 2366 | **************************/ |
| 2367 | |
| 2368 | if (gmx_mm_any_lt(rsq02,rcutoff2)) |
| 2369 | { |
| 2370 | |
| 2371 | r02 = _mm_mul_ps(rsq02,rinv02); |
| 2372 | r02 = _mm_andnot_ps(dummy_mask,r02); |
| 2373 | |
| 2374 | /* EWALD ELECTROSTATICS */ |
| 2375 | |
| 2376 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2377 | ewrt = _mm_mul_ps(r02,ewtabscale); |
| 2378 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2379 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2380 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2381 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2382 | &ewtabF,&ewtabFn); |
| 2383 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2384 | felec = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec)); |
| 2385 | |
| 2386 | cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2); |
| 2387 | |
| 2388 | fscal = felec; |
| 2389 | |
| 2390 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2391 | |
| 2392 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 2393 | |
| 2394 | /* Calculate temporary vectorial force */ |
| 2395 | tx = _mm_mul_ps(fscal,dx02); |
| 2396 | ty = _mm_mul_ps(fscal,dy02); |
| 2397 | tz = _mm_mul_ps(fscal,dz02); |
| 2398 | |
| 2399 | /* Update vectorial force */ |
| 2400 | fix0 = _mm_add_ps(fix0,tx); |
| 2401 | fiy0 = _mm_add_ps(fiy0,ty); |
| 2402 | fiz0 = _mm_add_ps(fiz0,tz); |
| 2403 | |
| 2404 | fjx2 = _mm_add_ps(fjx2,tx); |
| 2405 | fjy2 = _mm_add_ps(fjy2,ty); |
| 2406 | fjz2 = _mm_add_ps(fjz2,tz); |
| 2407 | |
| 2408 | } |
| 2409 | |
| 2410 | /************************** |
| 2411 | * CALCULATE INTERACTIONS * |
| 2412 | **************************/ |
| 2413 | |
| 2414 | if (gmx_mm_any_lt(rsq10,rcutoff2)) |
| 2415 | { |
| 2416 | |
| 2417 | r10 = _mm_mul_ps(rsq10,rinv10); |
| 2418 | r10 = _mm_andnot_ps(dummy_mask,r10); |
| 2419 | |
| 2420 | /* EWALD ELECTROSTATICS */ |
| 2421 | |
| 2422 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2423 | ewrt = _mm_mul_ps(r10,ewtabscale); |
| 2424 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2425 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2426 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2427 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2428 | &ewtabF,&ewtabFn); |
| 2429 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2430 | felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec)); |
| 2431 | |
| 2432 | cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2); |
| 2433 | |
| 2434 | fscal = felec; |
| 2435 | |
| 2436 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2437 | |
| 2438 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 2439 | |
| 2440 | /* Calculate temporary vectorial force */ |
| 2441 | tx = _mm_mul_ps(fscal,dx10); |
| 2442 | ty = _mm_mul_ps(fscal,dy10); |
| 2443 | tz = _mm_mul_ps(fscal,dz10); |
| 2444 | |
| 2445 | /* Update vectorial force */ |
| 2446 | fix1 = _mm_add_ps(fix1,tx); |
| 2447 | fiy1 = _mm_add_ps(fiy1,ty); |
| 2448 | fiz1 = _mm_add_ps(fiz1,tz); |
| 2449 | |
| 2450 | fjx0 = _mm_add_ps(fjx0,tx); |
| 2451 | fjy0 = _mm_add_ps(fjy0,ty); |
| 2452 | fjz0 = _mm_add_ps(fjz0,tz); |
| 2453 | |
| 2454 | } |
| 2455 | |
| 2456 | /************************** |
| 2457 | * CALCULATE INTERACTIONS * |
| 2458 | **************************/ |
| 2459 | |
| 2460 | if (gmx_mm_any_lt(rsq11,rcutoff2)) |
| 2461 | { |
| 2462 | |
| 2463 | r11 = _mm_mul_ps(rsq11,rinv11); |
| 2464 | r11 = _mm_andnot_ps(dummy_mask,r11); |
| 2465 | |
| 2466 | /* EWALD ELECTROSTATICS */ |
| 2467 | |
| 2468 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2469 | ewrt = _mm_mul_ps(r11,ewtabscale); |
| 2470 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2471 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2472 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2473 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2474 | &ewtabF,&ewtabFn); |
| 2475 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2476 | felec = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec)); |
| 2477 | |
| 2478 | cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2); |
| 2479 | |
| 2480 | fscal = felec; |
| 2481 | |
| 2482 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2483 | |
| 2484 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 2485 | |
| 2486 | /* Calculate temporary vectorial force */ |
| 2487 | tx = _mm_mul_ps(fscal,dx11); |
| 2488 | ty = _mm_mul_ps(fscal,dy11); |
| 2489 | tz = _mm_mul_ps(fscal,dz11); |
| 2490 | |
| 2491 | /* Update vectorial force */ |
| 2492 | fix1 = _mm_add_ps(fix1,tx); |
| 2493 | fiy1 = _mm_add_ps(fiy1,ty); |
| 2494 | fiz1 = _mm_add_ps(fiz1,tz); |
| 2495 | |
| 2496 | fjx1 = _mm_add_ps(fjx1,tx); |
| 2497 | fjy1 = _mm_add_ps(fjy1,ty); |
| 2498 | fjz1 = _mm_add_ps(fjz1,tz); |
| 2499 | |
| 2500 | } |
| 2501 | |
| 2502 | /************************** |
| 2503 | * CALCULATE INTERACTIONS * |
| 2504 | **************************/ |
| 2505 | |
| 2506 | if (gmx_mm_any_lt(rsq12,rcutoff2)) |
| 2507 | { |
| 2508 | |
| 2509 | r12 = _mm_mul_ps(rsq12,rinv12); |
| 2510 | r12 = _mm_andnot_ps(dummy_mask,r12); |
| 2511 | |
| 2512 | /* EWALD ELECTROSTATICS */ |
| 2513 | |
| 2514 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2515 | ewrt = _mm_mul_ps(r12,ewtabscale); |
| 2516 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2517 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2518 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2519 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2520 | &ewtabF,&ewtabFn); |
| 2521 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2522 | felec = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec)); |
| 2523 | |
| 2524 | cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2); |
| 2525 | |
| 2526 | fscal = felec; |
| 2527 | |
| 2528 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2529 | |
| 2530 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 2531 | |
| 2532 | /* Calculate temporary vectorial force */ |
| 2533 | tx = _mm_mul_ps(fscal,dx12); |
| 2534 | ty = _mm_mul_ps(fscal,dy12); |
| 2535 | tz = _mm_mul_ps(fscal,dz12); |
| 2536 | |
| 2537 | /* Update vectorial force */ |
| 2538 | fix1 = _mm_add_ps(fix1,tx); |
| 2539 | fiy1 = _mm_add_ps(fiy1,ty); |
| 2540 | fiz1 = _mm_add_ps(fiz1,tz); |
| 2541 | |
| 2542 | fjx2 = _mm_add_ps(fjx2,tx); |
| 2543 | fjy2 = _mm_add_ps(fjy2,ty); |
| 2544 | fjz2 = _mm_add_ps(fjz2,tz); |
| 2545 | |
| 2546 | } |
| 2547 | |
| 2548 | /************************** |
| 2549 | * CALCULATE INTERACTIONS * |
| 2550 | **************************/ |
| 2551 | |
| 2552 | if (gmx_mm_any_lt(rsq20,rcutoff2)) |
| 2553 | { |
| 2554 | |
| 2555 | r20 = _mm_mul_ps(rsq20,rinv20); |
| 2556 | r20 = _mm_andnot_ps(dummy_mask,r20); |
| 2557 | |
| 2558 | /* EWALD ELECTROSTATICS */ |
| 2559 | |
| 2560 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2561 | ewrt = _mm_mul_ps(r20,ewtabscale); |
| 2562 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2563 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2564 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2565 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2566 | &ewtabF,&ewtabFn); |
| 2567 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2568 | felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec)); |
| 2569 | |
| 2570 | cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2); |
| 2571 | |
| 2572 | fscal = felec; |
| 2573 | |
| 2574 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2575 | |
| 2576 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 2577 | |
| 2578 | /* Calculate temporary vectorial force */ |
| 2579 | tx = _mm_mul_ps(fscal,dx20); |
| 2580 | ty = _mm_mul_ps(fscal,dy20); |
| 2581 | tz = _mm_mul_ps(fscal,dz20); |
| 2582 | |
| 2583 | /* Update vectorial force */ |
| 2584 | fix2 = _mm_add_ps(fix2,tx); |
| 2585 | fiy2 = _mm_add_ps(fiy2,ty); |
| 2586 | fiz2 = _mm_add_ps(fiz2,tz); |
| 2587 | |
| 2588 | fjx0 = _mm_add_ps(fjx0,tx); |
| 2589 | fjy0 = _mm_add_ps(fjy0,ty); |
| 2590 | fjz0 = _mm_add_ps(fjz0,tz); |
| 2591 | |
| 2592 | } |
| 2593 | |
| 2594 | /************************** |
| 2595 | * CALCULATE INTERACTIONS * |
| 2596 | **************************/ |
| 2597 | |
| 2598 | if (gmx_mm_any_lt(rsq21,rcutoff2)) |
| 2599 | { |
| 2600 | |
| 2601 | r21 = _mm_mul_ps(rsq21,rinv21); |
| 2602 | r21 = _mm_andnot_ps(dummy_mask,r21); |
| 2603 | |
| 2604 | /* EWALD ELECTROSTATICS */ |
| 2605 | |
| 2606 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2607 | ewrt = _mm_mul_ps(r21,ewtabscale); |
| 2608 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2609 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2610 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2611 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2612 | &ewtabF,&ewtabFn); |
| 2613 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2614 | felec = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec)); |
| 2615 | |
| 2616 | cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2); |
| 2617 | |
| 2618 | fscal = felec; |
| 2619 | |
| 2620 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2621 | |
| 2622 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 2623 | |
| 2624 | /* Calculate temporary vectorial force */ |
| 2625 | tx = _mm_mul_ps(fscal,dx21); |
| 2626 | ty = _mm_mul_ps(fscal,dy21); |
| 2627 | tz = _mm_mul_ps(fscal,dz21); |
| 2628 | |
| 2629 | /* Update vectorial force */ |
| 2630 | fix2 = _mm_add_ps(fix2,tx); |
| 2631 | fiy2 = _mm_add_ps(fiy2,ty); |
| 2632 | fiz2 = _mm_add_ps(fiz2,tz); |
| 2633 | |
| 2634 | fjx1 = _mm_add_ps(fjx1,tx); |
| 2635 | fjy1 = _mm_add_ps(fjy1,ty); |
| 2636 | fjz1 = _mm_add_ps(fjz1,tz); |
| 2637 | |
| 2638 | } |
| 2639 | |
| 2640 | /************************** |
| 2641 | * CALCULATE INTERACTIONS * |
| 2642 | **************************/ |
| 2643 | |
| 2644 | if (gmx_mm_any_lt(rsq22,rcutoff2)) |
| 2645 | { |
| 2646 | |
| 2647 | r22 = _mm_mul_ps(rsq22,rinv22); |
| 2648 | r22 = _mm_andnot_ps(dummy_mask,r22); |
| 2649 | |
| 2650 | /* EWALD ELECTROSTATICS */ |
| 2651 | |
| 2652 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
| 2653 | ewrt = _mm_mul_ps(r22,ewtabscale); |
| 2654 | ewitab = _mm_cvttps_epi32(ewrt); |
| 2655 | eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (ewrt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 2656 | gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(0) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,1)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(1) & 3];})), |
| 2657 | ewtab + gmx_mm_extract_epi32(ewitab,2)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(2) & 3];})),ewtab + gmx_mm_extract_epi32(ewitab,3)(__extension__ ({ __v4si __a = (__v4si)(ewitab); __a[(3) & 3];})), |
| 2658 | &ewtabF,&ewtabFn); |
| 2659 | felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn)); |
| 2660 | felec = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec)); |
| 2661 | |
| 2662 | cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2); |
| 2663 | |
| 2664 | fscal = felec; |
| 2665 | |
| 2666 | fscal = _mm_and_ps(fscal,cutoff_mask); |
| 2667 | |
| 2668 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 2669 | |
| 2670 | /* Calculate temporary vectorial force */ |
| 2671 | tx = _mm_mul_ps(fscal,dx22); |
| 2672 | ty = _mm_mul_ps(fscal,dy22); |
| 2673 | tz = _mm_mul_ps(fscal,dz22); |
| 2674 | |
| 2675 | /* Update vectorial force */ |
| 2676 | fix2 = _mm_add_ps(fix2,tx); |
| 2677 | fiy2 = _mm_add_ps(fiy2,ty); |
| 2678 | fiz2 = _mm_add_ps(fiz2,tz); |
| 2679 | |
| 2680 | fjx2 = _mm_add_ps(fjx2,tx); |
| 2681 | fjy2 = _mm_add_ps(fjy2,ty); |
| 2682 | fjz2 = _mm_add_ps(fjz2,tz); |
| 2683 | |
| 2684 | } |
| 2685 | |
| 2686 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 2687 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 2688 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 2689 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 2690 | |
| 2691 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD, |
| 2692 | fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2); |
| 2693 | |
| 2694 | /* Inner loop uses 383 flops */ |
| 2695 | } |
| 2696 | |
| 2697 | /* End of innermost loop */ |
| 2698 | |
| 2699 | gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2, |
| 2700 | f+i_coord_offset,fshift+i_shift_offset); |
| 2701 | |
| 2702 | /* Increment number of inner iterations */ |
| 2703 | inneriter += j_index_end - j_index_start; |
| 2704 | |
| 2705 | /* Outer loop uses 18 flops */ |
| 2706 | } |
| 2707 | |
| 2708 | /* Increment number of outer iterations */ |
| 2709 | outeriter += nri; |
| 2710 | |
| 2711 | /* Update outer/inner flops */ |
| 2712 | |
| 2713 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*383)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*18 + inneriter *383; |
| 2714 | } |