| File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse4_1_single.c |
| Location: | line 134, column 5 |
| Description: | Value stored to 'jnrA' 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_ElecGB_VdwLJ_GeomP1P1_VF_sse4_1_single |
| 54 | * Electrostatics interaction: GeneralizedBorn |
| 55 | * VdW interaction: LennardJones |
| 56 | * Geometry: Particle-Particle |
| 57 | * Calculate force/pot: PotentialAndForce |
| 58 | */ |
| 59 | void |
| 60 | nb_kernel_ElecGB_VdwLJ_GeomP1P1_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 vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
| 88 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 89 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
| 90 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 91 | real *charge; |
| 92 | __m128i gbitab; |
| 93 | __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp; |
| 94 | __m128 minushalf = _mm_set1_ps(-0.5); |
| 95 | real *invsqrta,*dvda,*gbtab; |
| 96 | int nvdwtype; |
| 97 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
| 98 | int *vdwtype; |
| 99 | real *vdwparam; |
| 100 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
| 101 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
| 102 | __m128i vfitab; |
| 103 | __m128i ifour = _mm_set1_epi32(4); |
| 104 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
| 105 | real *vftab; |
| 106 | __m128 dummy_mask,cutoff_mask; |
| 107 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 108 | __m128 one = _mm_set1_ps(1.0); |
| 109 | __m128 two = _mm_set1_ps(2.0); |
| 110 | x = xx[0]; |
| 111 | f = ff[0]; |
| 112 | |
| 113 | nri = nlist->nri; |
| 114 | iinr = nlist->iinr; |
| 115 | jindex = nlist->jindex; |
| 116 | jjnr = nlist->jjnr; |
| 117 | shiftidx = nlist->shift; |
| 118 | gid = nlist->gid; |
| 119 | shiftvec = fr->shift_vec[0]; |
| 120 | fshift = fr->fshift[0]; |
| 121 | facel = _mm_set1_ps(fr->epsfac); |
| 122 | charge = mdatoms->chargeA; |
| 123 | nvdwtype = fr->ntype; |
| 124 | vdwparam = fr->nbfp; |
| 125 | vdwtype = mdatoms->typeA; |
| 126 | |
| 127 | invsqrta = fr->invsqrta; |
| 128 | dvda = fr->dvda; |
| 129 | gbtabscale = _mm_set1_ps(fr->gbtab.scale); |
| 130 | gbtab = fr->gbtab.data; |
| 131 | gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent)); |
| 132 | |
| 133 | /* Avoid stupid compiler warnings */ |
| 134 | jnrA = jnrB = jnrC = jnrD = 0; |
Value stored to 'jnrA' is never read | |
| 135 | j_coord_offsetA = 0; |
| 136 | j_coord_offsetB = 0; |
| 137 | j_coord_offsetC = 0; |
| 138 | j_coord_offsetD = 0; |
| 139 | |
| 140 | outeriter = 0; |
| 141 | inneriter = 0; |
| 142 | |
| 143 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 144 | { |
| 145 | scratch[iidx] = 0.0; |
| 146 | } |
| 147 | |
| 148 | /* Start outer loop over neighborlists */ |
| 149 | for(iidx=0; iidx<nri; iidx++) |
| 150 | { |
| 151 | /* Load shift vector for this list */ |
| 152 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 153 | |
| 154 | /* Load limits for loop over neighbors */ |
| 155 | j_index_start = jindex[iidx]; |
| 156 | j_index_end = jindex[iidx+1]; |
| 157 | |
| 158 | /* Get outer coordinate index */ |
| 159 | inr = iinr[iidx]; |
| 160 | i_coord_offset = DIM3*inr; |
| 161 | |
| 162 | /* Load i particle coords and add shift vector */ |
| 163 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
| 164 | |
| 165 | fix0 = _mm_setzero_ps(); |
| 166 | fiy0 = _mm_setzero_ps(); |
| 167 | fiz0 = _mm_setzero_ps(); |
| 168 | |
| 169 | /* Load parameters for i particles */ |
| 170 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
| 171 | isai0 = _mm_load1_ps(invsqrta+inr+0); |
| 172 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 173 | |
| 174 | /* Reset potential sums */ |
| 175 | velecsum = _mm_setzero_ps(); |
| 176 | vgbsum = _mm_setzero_ps(); |
| 177 | vvdwsum = _mm_setzero_ps(); |
| 178 | dvdasum = _mm_setzero_ps(); |
| 179 | |
| 180 | /* Start inner kernel loop */ |
| 181 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 182 | { |
| 183 | |
| 184 | /* Get j neighbor index, and coordinate index */ |
| 185 | jnrA = jjnr[jidx]; |
| 186 | jnrB = jjnr[jidx+1]; |
| 187 | jnrC = jjnr[jidx+2]; |
| 188 | jnrD = jjnr[jidx+3]; |
| 189 | j_coord_offsetA = DIM3*jnrA; |
| 190 | j_coord_offsetB = DIM3*jnrB; |
| 191 | j_coord_offsetC = DIM3*jnrC; |
| 192 | j_coord_offsetD = DIM3*jnrD; |
| 193 | |
| 194 | /* load j atom coordinates */ |
| 195 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 196 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 197 | &jx0,&jy0,&jz0); |
| 198 | |
| 199 | /* Calculate displacement vector */ |
| 200 | dx00 = _mm_sub_ps(ix0,jx0); |
| 201 | dy00 = _mm_sub_ps(iy0,jy0); |
| 202 | dz00 = _mm_sub_ps(iz0,jz0); |
| 203 | |
| 204 | /* Calculate squared distance and things based on it */ |
| 205 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 206 | |
| 207 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 208 | |
| 209 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 210 | |
| 211 | /* Load parameters for j particles */ |
| 212 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
| 213 | charge+jnrC+0,charge+jnrD+0); |
| 214 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
| 215 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
| 216 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
| 217 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
| 218 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
| 219 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
| 220 | |
| 221 | /************************** |
| 222 | * CALCULATE INTERACTIONS * |
| 223 | **************************/ |
| 224 | |
| 225 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 226 | |
| 227 | /* Compute parameters for interactions between i and j atoms */ |
| 228 | qq00 = _mm_mul_ps(iq0,jq0); |
| 229 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
| 230 | vdwparam+vdwioffset0+vdwjidx0B, |
| 231 | vdwparam+vdwioffset0+vdwjidx0C, |
| 232 | vdwparam+vdwioffset0+vdwjidx0D, |
| 233 | &c6_00,&c12_00); |
| 234 | |
| 235 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
| 236 | isaprod = _mm_mul_ps(isai0,isaj0); |
| 237 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
| 238 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
| 239 | |
| 240 | /* Calculate generalized born table index - this is a separate table from the normal one, |
| 241 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
| 242 | */ |
| 243 | rt = _mm_mul_ps(r00,gbscale); |
| 244 | gbitab = _mm_cvttps_epi32(rt); |
| 245 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 246 | gbitab = _mm_slli_epi32(gbitab,2); |
| 247 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
| 248 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
| 249 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
| 250 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
| 251 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
| 252 | Heps = _mm_mul_ps(gbeps,H); |
| 253 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
| 254 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
| 255 | vgb = _mm_mul_ps(gbqqfactor,VV); |
| 256 | |
| 257 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
| 258 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
| 259 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
| 260 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
| 261 | fjptrA = dvda+jnrA; |
| 262 | fjptrB = dvda+jnrB; |
| 263 | fjptrC = dvda+jnrC; |
| 264 | fjptrD = dvda+jnrD; |
| 265 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
| 266 | velec = _mm_mul_ps(qq00,rinv00); |
| 267 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
| 268 | |
| 269 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 270 | |
| 271 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 272 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
| 273 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 274 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
| 275 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
| 276 | |
| 277 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 278 | velecsum = _mm_add_ps(velecsum,velec); |
| 279 | vgbsum = _mm_add_ps(vgbsum,vgb); |
| 280 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
| 281 | |
| 282 | fscal = _mm_add_ps(felec,fvdw); |
| 283 | |
| 284 | /* Calculate temporary vectorial force */ |
| 285 | tx = _mm_mul_ps(fscal,dx00); |
| 286 | ty = _mm_mul_ps(fscal,dy00); |
| 287 | tz = _mm_mul_ps(fscal,dz00); |
| 288 | |
| 289 | /* Update vectorial force */ |
| 290 | fix0 = _mm_add_ps(fix0,tx); |
| 291 | fiy0 = _mm_add_ps(fiy0,ty); |
| 292 | fiz0 = _mm_add_ps(fiz0,tz); |
| 293 | |
| 294 | fjptrA = f+j_coord_offsetA; |
| 295 | fjptrB = f+j_coord_offsetB; |
| 296 | fjptrC = f+j_coord_offsetC; |
| 297 | fjptrD = f+j_coord_offsetD; |
| 298 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
| 299 | |
| 300 | /* Inner loop uses 71 flops */ |
| 301 | } |
| 302 | |
| 303 | if(jidx<j_index_end) |
| 304 | { |
| 305 | |
| 306 | /* Get j neighbor index, and coordinate index */ |
| 307 | jnrlistA = jjnr[jidx]; |
| 308 | jnrlistB = jjnr[jidx+1]; |
| 309 | jnrlistC = jjnr[jidx+2]; |
| 310 | jnrlistD = jjnr[jidx+3]; |
| 311 | /* Sign of each element will be negative for non-real atoms. |
| 312 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 313 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 314 | */ |
| 315 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 316 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 317 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 318 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 319 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 320 | j_coord_offsetA = DIM3*jnrA; |
| 321 | j_coord_offsetB = DIM3*jnrB; |
| 322 | j_coord_offsetC = DIM3*jnrC; |
| 323 | j_coord_offsetD = DIM3*jnrD; |
| 324 | |
| 325 | /* load j atom coordinates */ |
| 326 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 327 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 328 | &jx0,&jy0,&jz0); |
| 329 | |
| 330 | /* Calculate displacement vector */ |
| 331 | dx00 = _mm_sub_ps(ix0,jx0); |
| 332 | dy00 = _mm_sub_ps(iy0,jy0); |
| 333 | dz00 = _mm_sub_ps(iz0,jz0); |
| 334 | |
| 335 | /* Calculate squared distance and things based on it */ |
| 336 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 337 | |
| 338 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 339 | |
| 340 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 341 | |
| 342 | /* Load parameters for j particles */ |
| 343 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
| 344 | charge+jnrC+0,charge+jnrD+0); |
| 345 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
| 346 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
| 347 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
| 348 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
| 349 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
| 350 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
| 351 | |
| 352 | /************************** |
| 353 | * CALCULATE INTERACTIONS * |
| 354 | **************************/ |
| 355 | |
| 356 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 357 | r00 = _mm_andnot_ps(dummy_mask,r00); |
| 358 | |
| 359 | /* Compute parameters for interactions between i and j atoms */ |
| 360 | qq00 = _mm_mul_ps(iq0,jq0); |
| 361 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
| 362 | vdwparam+vdwioffset0+vdwjidx0B, |
| 363 | vdwparam+vdwioffset0+vdwjidx0C, |
| 364 | vdwparam+vdwioffset0+vdwjidx0D, |
| 365 | &c6_00,&c12_00); |
| 366 | |
| 367 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
| 368 | isaprod = _mm_mul_ps(isai0,isaj0); |
| 369 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
| 370 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
| 371 | |
| 372 | /* Calculate generalized born table index - this is a separate table from the normal one, |
| 373 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
| 374 | */ |
| 375 | rt = _mm_mul_ps(r00,gbscale); |
| 376 | gbitab = _mm_cvttps_epi32(rt); |
| 377 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 378 | gbitab = _mm_slli_epi32(gbitab,2); |
| 379 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
| 380 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
| 381 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
| 382 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
| 383 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
| 384 | Heps = _mm_mul_ps(gbeps,H); |
| 385 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
| 386 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
| 387 | vgb = _mm_mul_ps(gbqqfactor,VV); |
| 388 | |
| 389 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
| 390 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
| 391 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
| 392 | dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp); |
| 393 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
| 394 | /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */ |
| 395 | fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch; |
| 396 | fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch; |
| 397 | fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch; |
| 398 | fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch; |
| 399 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
| 400 | velec = _mm_mul_ps(qq00,rinv00); |
| 401 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
| 402 | |
| 403 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 404 | |
| 405 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 406 | vvdw6 = _mm_mul_ps(c6_00,rinvsix); |
| 407 | vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix)); |
| 408 | vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) ); |
| 409 | fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00); |
| 410 | |
| 411 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 412 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 413 | velecsum = _mm_add_ps(velecsum,velec); |
| 414 | vgb = _mm_andnot_ps(dummy_mask,vgb); |
| 415 | vgbsum = _mm_add_ps(vgbsum,vgb); |
| 416 | vvdw = _mm_andnot_ps(dummy_mask,vvdw); |
| 417 | vvdwsum = _mm_add_ps(vvdwsum,vvdw); |
| 418 | |
| 419 | fscal = _mm_add_ps(felec,fvdw); |
| 420 | |
| 421 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 422 | |
| 423 | /* Calculate temporary vectorial force */ |
| 424 | tx = _mm_mul_ps(fscal,dx00); |
| 425 | ty = _mm_mul_ps(fscal,dy00); |
| 426 | tz = _mm_mul_ps(fscal,dz00); |
| 427 | |
| 428 | /* Update vectorial force */ |
| 429 | fix0 = _mm_add_ps(fix0,tx); |
| 430 | fiy0 = _mm_add_ps(fiy0,ty); |
| 431 | fiz0 = _mm_add_ps(fiz0,tz); |
| 432 | |
| 433 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 434 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 435 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 436 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 437 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
| 438 | |
| 439 | /* Inner loop uses 72 flops */ |
| 440 | } |
| 441 | |
| 442 | /* End of innermost loop */ |
| 443 | |
| 444 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
| 445 | f+i_coord_offset,fshift+i_shift_offset); |
| 446 | |
| 447 | ggid = gid[iidx]; |
| 448 | /* Update potential energies */ |
| 449 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
| 450 | gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid); |
| 451 | gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid); |
| 452 | dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0)); |
| 453 | gmx_mm_update_1pot_ps(dvdasum,dvda+inr); |
| 454 | |
| 455 | /* Increment number of inner iterations */ |
| 456 | inneriter += j_index_end - j_index_start; |
| 457 | |
| 458 | /* Outer loop uses 10 flops */ |
| 459 | } |
| 460 | |
| 461 | /* Increment number of outer iterations */ |
| 462 | outeriter += nri; |
| 463 | |
| 464 | /* Update outer/inner flops */ |
| 465 | |
| 466 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*72)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_VF] += outeriter*10 + inneriter *72; |
| 467 | } |
| 468 | /* |
| 469 | * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse4_1_single |
| 470 | * Electrostatics interaction: GeneralizedBorn |
| 471 | * VdW interaction: LennardJones |
| 472 | * Geometry: Particle-Particle |
| 473 | * Calculate force/pot: Force |
| 474 | */ |
| 475 | void |
| 476 | nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse4_1_single |
| 477 | (t_nblist * gmx_restrict nlist, |
| 478 | rvec * gmx_restrict xx, |
| 479 | rvec * gmx_restrict ff, |
| 480 | t_forcerec * gmx_restrict fr, |
| 481 | t_mdatoms * gmx_restrict mdatoms, |
| 482 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
| 483 | t_nrnb * gmx_restrict nrnb) |
| 484 | { |
| 485 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
| 486 | * just 0 for non-waters. |
| 487 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
| 488 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
| 489 | */ |
| 490 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
| 491 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
| 492 | int jnrA,jnrB,jnrC,jnrD; |
| 493 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
| 494 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
| 495 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 496 | real rcutoff_scalar; |
| 497 | real *shiftvec,*fshift,*x,*f; |
| 498 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
| 499 | real scratch[4*DIM3]; |
| 500 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
| 501 | int vdwioffset0; |
| 502 | __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
| 503 | int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D; |
| 504 | __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
| 505 | __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00; |
| 506 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 507 | real *charge; |
| 508 | __m128i gbitab; |
| 509 | __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp; |
| 510 | __m128 minushalf = _mm_set1_ps(-0.5); |
| 511 | real *invsqrta,*dvda,*gbtab; |
| 512 | int nvdwtype; |
| 513 | __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6; |
| 514 | int *vdwtype; |
| 515 | real *vdwparam; |
| 516 | __m128 one_sixth = _mm_set1_ps(1.0/6.0); |
| 517 | __m128 one_twelfth = _mm_set1_ps(1.0/12.0); |
| 518 | __m128i vfitab; |
| 519 | __m128i ifour = _mm_set1_epi32(4); |
| 520 | __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF; |
| 521 | real *vftab; |
| 522 | __m128 dummy_mask,cutoff_mask; |
| 523 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 524 | __m128 one = _mm_set1_ps(1.0); |
| 525 | __m128 two = _mm_set1_ps(2.0); |
| 526 | x = xx[0]; |
| 527 | f = ff[0]; |
| 528 | |
| 529 | nri = nlist->nri; |
| 530 | iinr = nlist->iinr; |
| 531 | jindex = nlist->jindex; |
| 532 | jjnr = nlist->jjnr; |
| 533 | shiftidx = nlist->shift; |
| 534 | gid = nlist->gid; |
| 535 | shiftvec = fr->shift_vec[0]; |
| 536 | fshift = fr->fshift[0]; |
| 537 | facel = _mm_set1_ps(fr->epsfac); |
| 538 | charge = mdatoms->chargeA; |
| 539 | nvdwtype = fr->ntype; |
| 540 | vdwparam = fr->nbfp; |
| 541 | vdwtype = mdatoms->typeA; |
| 542 | |
| 543 | invsqrta = fr->invsqrta; |
| 544 | dvda = fr->dvda; |
| 545 | gbtabscale = _mm_set1_ps(fr->gbtab.scale); |
| 546 | gbtab = fr->gbtab.data; |
| 547 | gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent)); |
| 548 | |
| 549 | /* Avoid stupid compiler warnings */ |
| 550 | jnrA = jnrB = jnrC = jnrD = 0; |
| 551 | j_coord_offsetA = 0; |
| 552 | j_coord_offsetB = 0; |
| 553 | j_coord_offsetC = 0; |
| 554 | j_coord_offsetD = 0; |
| 555 | |
| 556 | outeriter = 0; |
| 557 | inneriter = 0; |
| 558 | |
| 559 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 560 | { |
| 561 | scratch[iidx] = 0.0; |
| 562 | } |
| 563 | |
| 564 | /* Start outer loop over neighborlists */ |
| 565 | for(iidx=0; iidx<nri; iidx++) |
| 566 | { |
| 567 | /* Load shift vector for this list */ |
| 568 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 569 | |
| 570 | /* Load limits for loop over neighbors */ |
| 571 | j_index_start = jindex[iidx]; |
| 572 | j_index_end = jindex[iidx+1]; |
| 573 | |
| 574 | /* Get outer coordinate index */ |
| 575 | inr = iinr[iidx]; |
| 576 | i_coord_offset = DIM3*inr; |
| 577 | |
| 578 | /* Load i particle coords and add shift vector */ |
| 579 | gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0); |
| 580 | |
| 581 | fix0 = _mm_setzero_ps(); |
| 582 | fiy0 = _mm_setzero_ps(); |
| 583 | fiz0 = _mm_setzero_ps(); |
| 584 | |
| 585 | /* Load parameters for i particles */ |
| 586 | iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0)); |
| 587 | isai0 = _mm_load1_ps(invsqrta+inr+0); |
| 588 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
| 589 | |
| 590 | dvdasum = _mm_setzero_ps(); |
| 591 | |
| 592 | /* Start inner kernel loop */ |
| 593 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 594 | { |
| 595 | |
| 596 | /* Get j neighbor index, and coordinate index */ |
| 597 | jnrA = jjnr[jidx]; |
| 598 | jnrB = jjnr[jidx+1]; |
| 599 | jnrC = jjnr[jidx+2]; |
| 600 | jnrD = jjnr[jidx+3]; |
| 601 | j_coord_offsetA = DIM3*jnrA; |
| 602 | j_coord_offsetB = DIM3*jnrB; |
| 603 | j_coord_offsetC = DIM3*jnrC; |
| 604 | j_coord_offsetD = DIM3*jnrD; |
| 605 | |
| 606 | /* load j atom coordinates */ |
| 607 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 608 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 609 | &jx0,&jy0,&jz0); |
| 610 | |
| 611 | /* Calculate displacement vector */ |
| 612 | dx00 = _mm_sub_ps(ix0,jx0); |
| 613 | dy00 = _mm_sub_ps(iy0,jy0); |
| 614 | dz00 = _mm_sub_ps(iz0,jz0); |
| 615 | |
| 616 | /* Calculate squared distance and things based on it */ |
| 617 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 618 | |
| 619 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 620 | |
| 621 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 622 | |
| 623 | /* Load parameters for j particles */ |
| 624 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
| 625 | charge+jnrC+0,charge+jnrD+0); |
| 626 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
| 627 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
| 628 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
| 629 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
| 630 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
| 631 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
| 632 | |
| 633 | /************************** |
| 634 | * CALCULATE INTERACTIONS * |
| 635 | **************************/ |
| 636 | |
| 637 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 638 | |
| 639 | /* Compute parameters for interactions between i and j atoms */ |
| 640 | qq00 = _mm_mul_ps(iq0,jq0); |
| 641 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
| 642 | vdwparam+vdwioffset0+vdwjidx0B, |
| 643 | vdwparam+vdwioffset0+vdwjidx0C, |
| 644 | vdwparam+vdwioffset0+vdwjidx0D, |
| 645 | &c6_00,&c12_00); |
| 646 | |
| 647 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
| 648 | isaprod = _mm_mul_ps(isai0,isaj0); |
| 649 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
| 650 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
| 651 | |
| 652 | /* Calculate generalized born table index - this is a separate table from the normal one, |
| 653 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
| 654 | */ |
| 655 | rt = _mm_mul_ps(r00,gbscale); |
| 656 | gbitab = _mm_cvttps_epi32(rt); |
| 657 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 658 | gbitab = _mm_slli_epi32(gbitab,2); |
| 659 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
| 660 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
| 661 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
| 662 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
| 663 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
| 664 | Heps = _mm_mul_ps(gbeps,H); |
| 665 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
| 666 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
| 667 | vgb = _mm_mul_ps(gbqqfactor,VV); |
| 668 | |
| 669 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
| 670 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
| 671 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
| 672 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
| 673 | fjptrA = dvda+jnrA; |
| 674 | fjptrB = dvda+jnrB; |
| 675 | fjptrC = dvda+jnrC; |
| 676 | fjptrD = dvda+jnrD; |
| 677 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
| 678 | velec = _mm_mul_ps(qq00,rinv00); |
| 679 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
| 680 | |
| 681 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 682 | |
| 683 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 684 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
| 685 | |
| 686 | fscal = _mm_add_ps(felec,fvdw); |
| 687 | |
| 688 | /* Calculate temporary vectorial force */ |
| 689 | tx = _mm_mul_ps(fscal,dx00); |
| 690 | ty = _mm_mul_ps(fscal,dy00); |
| 691 | tz = _mm_mul_ps(fscal,dz00); |
| 692 | |
| 693 | /* Update vectorial force */ |
| 694 | fix0 = _mm_add_ps(fix0,tx); |
| 695 | fiy0 = _mm_add_ps(fiy0,ty); |
| 696 | fiz0 = _mm_add_ps(fiz0,tz); |
| 697 | |
| 698 | fjptrA = f+j_coord_offsetA; |
| 699 | fjptrB = f+j_coord_offsetB; |
| 700 | fjptrC = f+j_coord_offsetC; |
| 701 | fjptrD = f+j_coord_offsetD; |
| 702 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
| 703 | |
| 704 | /* Inner loop uses 64 flops */ |
| 705 | } |
| 706 | |
| 707 | if(jidx<j_index_end) |
| 708 | { |
| 709 | |
| 710 | /* Get j neighbor index, and coordinate index */ |
| 711 | jnrlistA = jjnr[jidx]; |
| 712 | jnrlistB = jjnr[jidx+1]; |
| 713 | jnrlistC = jjnr[jidx+2]; |
| 714 | jnrlistD = jjnr[jidx+3]; |
| 715 | /* Sign of each element will be negative for non-real atoms. |
| 716 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 717 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 718 | */ |
| 719 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 720 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 721 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 722 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 723 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 724 | j_coord_offsetA = DIM3*jnrA; |
| 725 | j_coord_offsetB = DIM3*jnrB; |
| 726 | j_coord_offsetC = DIM3*jnrC; |
| 727 | j_coord_offsetD = DIM3*jnrD; |
| 728 | |
| 729 | /* load j atom coordinates */ |
| 730 | gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB, |
| 731 | x+j_coord_offsetC,x+j_coord_offsetD, |
| 732 | &jx0,&jy0,&jz0); |
| 733 | |
| 734 | /* Calculate displacement vector */ |
| 735 | dx00 = _mm_sub_ps(ix0,jx0); |
| 736 | dy00 = _mm_sub_ps(iy0,jy0); |
| 737 | dz00 = _mm_sub_ps(iz0,jz0); |
| 738 | |
| 739 | /* Calculate squared distance and things based on it */ |
| 740 | rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00); |
| 741 | |
| 742 | rinv00 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq00); |
| 743 | |
| 744 | rinvsq00 = _mm_mul_ps(rinv00,rinv00); |
| 745 | |
| 746 | /* Load parameters for j particles */ |
| 747 | jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0, |
| 748 | charge+jnrC+0,charge+jnrD+0); |
| 749 | isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0, |
| 750 | invsqrta+jnrC+0,invsqrta+jnrD+0); |
| 751 | vdwjidx0A = 2*vdwtype[jnrA+0]; |
| 752 | vdwjidx0B = 2*vdwtype[jnrB+0]; |
| 753 | vdwjidx0C = 2*vdwtype[jnrC+0]; |
| 754 | vdwjidx0D = 2*vdwtype[jnrD+0]; |
| 755 | |
| 756 | /************************** |
| 757 | * CALCULATE INTERACTIONS * |
| 758 | **************************/ |
| 759 | |
| 760 | r00 = _mm_mul_ps(rsq00,rinv00); |
| 761 | r00 = _mm_andnot_ps(dummy_mask,r00); |
| 762 | |
| 763 | /* Compute parameters for interactions between i and j atoms */ |
| 764 | qq00 = _mm_mul_ps(iq0,jq0); |
| 765 | gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A, |
| 766 | vdwparam+vdwioffset0+vdwjidx0B, |
| 767 | vdwparam+vdwioffset0+vdwjidx0C, |
| 768 | vdwparam+vdwioffset0+vdwjidx0D, |
| 769 | &c6_00,&c12_00); |
| 770 | |
| 771 | /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */ |
| 772 | isaprod = _mm_mul_ps(isai0,isaj0); |
| 773 | gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff))); |
| 774 | gbscale = _mm_mul_ps(isaprod,gbtabscale); |
| 775 | |
| 776 | /* Calculate generalized born table index - this is a separate table from the normal one, |
| 777 | * but we use the same procedure by multiplying r with scale and truncating to integer. |
| 778 | */ |
| 779 | rt = _mm_mul_ps(r00,gbscale); |
| 780 | gbitab = _mm_cvttps_epi32(rt); |
| 781 | gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR)__extension__ ({ __m128 __X = (rt); (__m128) __builtin_ia32_roundps ((__v4sf)__X, ((0x00 | 0x01))); })); |
| 782 | gbitab = _mm_slli_epi32(gbitab,2); |
| 783 | Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(0) & 3];})) ); |
| 784 | F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(1) & 3];})) ); |
| 785 | G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(2) & 3];})) ); |
| 786 | H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3)(__extension__ ({ __v4si __a = (__v4si)(gbitab); __a[(3) & 3];})) ); |
| 787 | _MM_TRANSPOSE4_PS(Y,F,G,H)do { __m128 tmp3, tmp2, tmp1, tmp0; tmp0 = _mm_unpacklo_ps((Y ), (F)); tmp2 = _mm_unpacklo_ps((G), (H)); tmp1 = _mm_unpackhi_ps ((Y), (F)); tmp3 = _mm_unpackhi_ps((G), (H)); (Y) = _mm_movelh_ps (tmp0, tmp2); (F) = _mm_movehl_ps(tmp2, tmp0); (G) = _mm_movelh_ps (tmp1, tmp3); (H) = _mm_movehl_ps(tmp3, tmp1); } while (0); |
| 788 | Heps = _mm_mul_ps(gbeps,H); |
| 789 | Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps))); |
| 790 | VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp)); |
| 791 | vgb = _mm_mul_ps(gbqqfactor,VV); |
| 792 | |
| 793 | FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps)))); |
| 794 | fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale)); |
| 795 | dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00))); |
| 796 | dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp); |
| 797 | dvdasum = _mm_add_ps(dvdasum,dvdatmp); |
| 798 | /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */ |
| 799 | fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch; |
| 800 | fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch; |
| 801 | fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch; |
| 802 | fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch; |
| 803 | gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0))); |
| 804 | velec = _mm_mul_ps(qq00,rinv00); |
| 805 | felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00); |
| 806 | |
| 807 | /* LENNARD-JONES DISPERSION/REPULSION */ |
| 808 | |
| 809 | rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00); |
| 810 | fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00)); |
| 811 | |
| 812 | fscal = _mm_add_ps(felec,fvdw); |
| 813 | |
| 814 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 815 | |
| 816 | /* Calculate temporary vectorial force */ |
| 817 | tx = _mm_mul_ps(fscal,dx00); |
| 818 | ty = _mm_mul_ps(fscal,dy00); |
| 819 | tz = _mm_mul_ps(fscal,dz00); |
| 820 | |
| 821 | /* Update vectorial force */ |
| 822 | fix0 = _mm_add_ps(fix0,tx); |
| 823 | fiy0 = _mm_add_ps(fiy0,ty); |
| 824 | fiz0 = _mm_add_ps(fiz0,tz); |
| 825 | |
| 826 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 827 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 828 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 829 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 830 | gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz); |
| 831 | |
| 832 | /* Inner loop uses 65 flops */ |
| 833 | } |
| 834 | |
| 835 | /* End of innermost loop */ |
| 836 | |
| 837 | gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0, |
| 838 | f+i_coord_offset,fshift+i_shift_offset); |
| 839 | |
| 840 | dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0)); |
| 841 | gmx_mm_update_1pot_ps(dvdasum,dvda+inr); |
| 842 | |
| 843 | /* Increment number of inner iterations */ |
| 844 | inneriter += j_index_end - j_index_start; |
| 845 | |
| 846 | /* Outer loop uses 7 flops */ |
| 847 | } |
| 848 | |
| 849 | /* Increment number of outer iterations */ |
| 850 | outeriter += nri; |
| 851 | |
| 852 | /* Update outer/inner flops */ |
| 853 | |
| 854 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*65)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_F] += outeriter*7 + inneriter *65; |
| 855 | } |