| File: | gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwNone_GeomW4W4_sse4_1_single.c |
| Location: | line 151, column 5 |
| Description: | Value stored to 'j_coord_offsetB' 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_ElecRF_VdwNone_GeomW4W4_VF_sse4_1_single |
| 54 | * Electrostatics interaction: ReactionField |
| 55 | * VdW interaction: None |
| 56 | * Geometry: Water4-Water4 |
| 57 | * Calculate force/pot: PotentialAndForce |
| 58 | */ |
| 59 | void |
| 60 | nb_kernel_ElecRF_VdwNone_GeomW4W4_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 vdwioffset1; |
| 86 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
| 87 | int vdwioffset2; |
| 88 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
| 89 | int vdwioffset3; |
| 90 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
| 91 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
| 92 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
| 93 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
| 94 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
| 95 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
| 96 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
| 97 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
| 98 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
| 99 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
| 100 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
| 101 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
| 102 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
| 103 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
| 104 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
| 105 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
| 106 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 107 | real *charge; |
| 108 | __m128 dummy_mask,cutoff_mask; |
| 109 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 110 | __m128 one = _mm_set1_ps(1.0); |
| 111 | __m128 two = _mm_set1_ps(2.0); |
| 112 | x = xx[0]; |
| 113 | f = ff[0]; |
| 114 | |
| 115 | nri = nlist->nri; |
| 116 | iinr = nlist->iinr; |
| 117 | jindex = nlist->jindex; |
| 118 | jjnr = nlist->jjnr; |
| 119 | shiftidx = nlist->shift; |
| 120 | gid = nlist->gid; |
| 121 | shiftvec = fr->shift_vec[0]; |
| 122 | fshift = fr->fshift[0]; |
| 123 | facel = _mm_set1_ps(fr->epsfac); |
| 124 | charge = mdatoms->chargeA; |
| 125 | krf = _mm_set1_ps(fr->ic->k_rf); |
| 126 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
| 127 | crf = _mm_set1_ps(fr->ic->c_rf); |
| 128 | |
| 129 | /* Setup water-specific parameters */ |
| 130 | inr = nlist->iinr[0]; |
| 131 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
| 132 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
| 133 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
| 134 | |
| 135 | jq1 = _mm_set1_ps(charge[inr+1]); |
| 136 | jq2 = _mm_set1_ps(charge[inr+2]); |
| 137 | jq3 = _mm_set1_ps(charge[inr+3]); |
| 138 | qq11 = _mm_mul_ps(iq1,jq1); |
| 139 | qq12 = _mm_mul_ps(iq1,jq2); |
| 140 | qq13 = _mm_mul_ps(iq1,jq3); |
| 141 | qq21 = _mm_mul_ps(iq2,jq1); |
| 142 | qq22 = _mm_mul_ps(iq2,jq2); |
| 143 | qq23 = _mm_mul_ps(iq2,jq3); |
| 144 | qq31 = _mm_mul_ps(iq3,jq1); |
| 145 | qq32 = _mm_mul_ps(iq3,jq2); |
| 146 | qq33 = _mm_mul_ps(iq3,jq3); |
| 147 | |
| 148 | /* Avoid stupid compiler warnings */ |
| 149 | jnrA = jnrB = jnrC = jnrD = 0; |
| 150 | j_coord_offsetA = 0; |
| 151 | j_coord_offsetB = 0; |
Value stored to 'j_coord_offsetB' is never read | |
| 152 | j_coord_offsetC = 0; |
| 153 | j_coord_offsetD = 0; |
| 154 | |
| 155 | outeriter = 0; |
| 156 | inneriter = 0; |
| 157 | |
| 158 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 159 | { |
| 160 | scratch[iidx] = 0.0; |
| 161 | } |
| 162 | |
| 163 | /* Start outer loop over neighborlists */ |
| 164 | for(iidx=0; iidx<nri; iidx++) |
| 165 | { |
| 166 | /* Load shift vector for this list */ |
| 167 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 168 | |
| 169 | /* Load limits for loop over neighbors */ |
| 170 | j_index_start = jindex[iidx]; |
| 171 | j_index_end = jindex[iidx+1]; |
| 172 | |
| 173 | /* Get outer coordinate index */ |
| 174 | inr = iinr[iidx]; |
| 175 | i_coord_offset = DIM3*inr; |
| 176 | |
| 177 | /* Load i particle coords and add shift vector */ |
| 178 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM3, |
| 179 | &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
| 180 | |
| 181 | fix1 = _mm_setzero_ps(); |
| 182 | fiy1 = _mm_setzero_ps(); |
| 183 | fiz1 = _mm_setzero_ps(); |
| 184 | fix2 = _mm_setzero_ps(); |
| 185 | fiy2 = _mm_setzero_ps(); |
| 186 | fiz2 = _mm_setzero_ps(); |
| 187 | fix3 = _mm_setzero_ps(); |
| 188 | fiy3 = _mm_setzero_ps(); |
| 189 | fiz3 = _mm_setzero_ps(); |
| 190 | |
| 191 | /* Reset potential sums */ |
| 192 | velecsum = _mm_setzero_ps(); |
| 193 | |
| 194 | /* Start inner kernel loop */ |
| 195 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 196 | { |
| 197 | |
| 198 | /* Get j neighbor index, and coordinate index */ |
| 199 | jnrA = jjnr[jidx]; |
| 200 | jnrB = jjnr[jidx+1]; |
| 201 | jnrC = jjnr[jidx+2]; |
| 202 | jnrD = jjnr[jidx+3]; |
| 203 | j_coord_offsetA = DIM3*jnrA; |
| 204 | j_coord_offsetB = DIM3*jnrB; |
| 205 | j_coord_offsetC = DIM3*jnrC; |
| 206 | j_coord_offsetD = DIM3*jnrD; |
| 207 | |
| 208 | /* load j atom coordinates */ |
| 209 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM3,x+j_coord_offsetB+DIM3, |
| 210 | x+j_coord_offsetC+DIM3,x+j_coord_offsetD+DIM3, |
| 211 | &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3); |
| 212 | |
| 213 | /* Calculate displacement vector */ |
| 214 | dx11 = _mm_sub_ps(ix1,jx1); |
| 215 | dy11 = _mm_sub_ps(iy1,jy1); |
| 216 | dz11 = _mm_sub_ps(iz1,jz1); |
| 217 | dx12 = _mm_sub_ps(ix1,jx2); |
| 218 | dy12 = _mm_sub_ps(iy1,jy2); |
| 219 | dz12 = _mm_sub_ps(iz1,jz2); |
| 220 | dx13 = _mm_sub_ps(ix1,jx3); |
| 221 | dy13 = _mm_sub_ps(iy1,jy3); |
| 222 | dz13 = _mm_sub_ps(iz1,jz3); |
| 223 | dx21 = _mm_sub_ps(ix2,jx1); |
| 224 | dy21 = _mm_sub_ps(iy2,jy1); |
| 225 | dz21 = _mm_sub_ps(iz2,jz1); |
| 226 | dx22 = _mm_sub_ps(ix2,jx2); |
| 227 | dy22 = _mm_sub_ps(iy2,jy2); |
| 228 | dz22 = _mm_sub_ps(iz2,jz2); |
| 229 | dx23 = _mm_sub_ps(ix2,jx3); |
| 230 | dy23 = _mm_sub_ps(iy2,jy3); |
| 231 | dz23 = _mm_sub_ps(iz2,jz3); |
| 232 | dx31 = _mm_sub_ps(ix3,jx1); |
| 233 | dy31 = _mm_sub_ps(iy3,jy1); |
| 234 | dz31 = _mm_sub_ps(iz3,jz1); |
| 235 | dx32 = _mm_sub_ps(ix3,jx2); |
| 236 | dy32 = _mm_sub_ps(iy3,jy2); |
| 237 | dz32 = _mm_sub_ps(iz3,jz2); |
| 238 | dx33 = _mm_sub_ps(ix3,jx3); |
| 239 | dy33 = _mm_sub_ps(iy3,jy3); |
| 240 | dz33 = _mm_sub_ps(iz3,jz3); |
| 241 | |
| 242 | /* Calculate squared distance and things based on it */ |
| 243 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 244 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 245 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
| 246 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 247 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 248 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
| 249 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
| 250 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
| 251 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
| 252 | |
| 253 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 254 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 255 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
| 256 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 257 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 258 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
| 259 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
| 260 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
| 261 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
| 262 | |
| 263 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 264 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 265 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
| 266 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 267 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 268 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
| 269 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
| 270 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
| 271 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
| 272 | |
| 273 | fjx1 = _mm_setzero_ps(); |
| 274 | fjy1 = _mm_setzero_ps(); |
| 275 | fjz1 = _mm_setzero_ps(); |
| 276 | fjx2 = _mm_setzero_ps(); |
| 277 | fjy2 = _mm_setzero_ps(); |
| 278 | fjz2 = _mm_setzero_ps(); |
| 279 | fjx3 = _mm_setzero_ps(); |
| 280 | fjy3 = _mm_setzero_ps(); |
| 281 | fjz3 = _mm_setzero_ps(); |
| 282 | |
| 283 | /************************** |
| 284 | * CALCULATE INTERACTIONS * |
| 285 | **************************/ |
| 286 | |
| 287 | /* REACTION-FIELD ELECTROSTATICS */ |
| 288 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
| 289 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
| 290 | |
| 291 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 292 | velecsum = _mm_add_ps(velecsum,velec); |
| 293 | |
| 294 | fscal = felec; |
| 295 | |
| 296 | /* Calculate temporary vectorial force */ |
| 297 | tx = _mm_mul_ps(fscal,dx11); |
| 298 | ty = _mm_mul_ps(fscal,dy11); |
| 299 | tz = _mm_mul_ps(fscal,dz11); |
| 300 | |
| 301 | /* Update vectorial force */ |
| 302 | fix1 = _mm_add_ps(fix1,tx); |
| 303 | fiy1 = _mm_add_ps(fiy1,ty); |
| 304 | fiz1 = _mm_add_ps(fiz1,tz); |
| 305 | |
| 306 | fjx1 = _mm_add_ps(fjx1,tx); |
| 307 | fjy1 = _mm_add_ps(fjy1,ty); |
| 308 | fjz1 = _mm_add_ps(fjz1,tz); |
| 309 | |
| 310 | /************************** |
| 311 | * CALCULATE INTERACTIONS * |
| 312 | **************************/ |
| 313 | |
| 314 | /* REACTION-FIELD ELECTROSTATICS */ |
| 315 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
| 316 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
| 317 | |
| 318 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 319 | velecsum = _mm_add_ps(velecsum,velec); |
| 320 | |
| 321 | fscal = felec; |
| 322 | |
| 323 | /* Calculate temporary vectorial force */ |
| 324 | tx = _mm_mul_ps(fscal,dx12); |
| 325 | ty = _mm_mul_ps(fscal,dy12); |
| 326 | tz = _mm_mul_ps(fscal,dz12); |
| 327 | |
| 328 | /* Update vectorial force */ |
| 329 | fix1 = _mm_add_ps(fix1,tx); |
| 330 | fiy1 = _mm_add_ps(fiy1,ty); |
| 331 | fiz1 = _mm_add_ps(fiz1,tz); |
| 332 | |
| 333 | fjx2 = _mm_add_ps(fjx2,tx); |
| 334 | fjy2 = _mm_add_ps(fjy2,ty); |
| 335 | fjz2 = _mm_add_ps(fjz2,tz); |
| 336 | |
| 337 | /************************** |
| 338 | * CALCULATE INTERACTIONS * |
| 339 | **************************/ |
| 340 | |
| 341 | /* REACTION-FIELD ELECTROSTATICS */ |
| 342 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf)); |
| 343 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
| 344 | |
| 345 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 346 | velecsum = _mm_add_ps(velecsum,velec); |
| 347 | |
| 348 | fscal = felec; |
| 349 | |
| 350 | /* Calculate temporary vectorial force */ |
| 351 | tx = _mm_mul_ps(fscal,dx13); |
| 352 | ty = _mm_mul_ps(fscal,dy13); |
| 353 | tz = _mm_mul_ps(fscal,dz13); |
| 354 | |
| 355 | /* Update vectorial force */ |
| 356 | fix1 = _mm_add_ps(fix1,tx); |
| 357 | fiy1 = _mm_add_ps(fiy1,ty); |
| 358 | fiz1 = _mm_add_ps(fiz1,tz); |
| 359 | |
| 360 | fjx3 = _mm_add_ps(fjx3,tx); |
| 361 | fjy3 = _mm_add_ps(fjy3,ty); |
| 362 | fjz3 = _mm_add_ps(fjz3,tz); |
| 363 | |
| 364 | /************************** |
| 365 | * CALCULATE INTERACTIONS * |
| 366 | **************************/ |
| 367 | |
| 368 | /* REACTION-FIELD ELECTROSTATICS */ |
| 369 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
| 370 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
| 371 | |
| 372 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 373 | velecsum = _mm_add_ps(velecsum,velec); |
| 374 | |
| 375 | fscal = felec; |
| 376 | |
| 377 | /* Calculate temporary vectorial force */ |
| 378 | tx = _mm_mul_ps(fscal,dx21); |
| 379 | ty = _mm_mul_ps(fscal,dy21); |
| 380 | tz = _mm_mul_ps(fscal,dz21); |
| 381 | |
| 382 | /* Update vectorial force */ |
| 383 | fix2 = _mm_add_ps(fix2,tx); |
| 384 | fiy2 = _mm_add_ps(fiy2,ty); |
| 385 | fiz2 = _mm_add_ps(fiz2,tz); |
| 386 | |
| 387 | fjx1 = _mm_add_ps(fjx1,tx); |
| 388 | fjy1 = _mm_add_ps(fjy1,ty); |
| 389 | fjz1 = _mm_add_ps(fjz1,tz); |
| 390 | |
| 391 | /************************** |
| 392 | * CALCULATE INTERACTIONS * |
| 393 | **************************/ |
| 394 | |
| 395 | /* REACTION-FIELD ELECTROSTATICS */ |
| 396 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
| 397 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
| 398 | |
| 399 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 400 | velecsum = _mm_add_ps(velecsum,velec); |
| 401 | |
| 402 | fscal = felec; |
| 403 | |
| 404 | /* Calculate temporary vectorial force */ |
| 405 | tx = _mm_mul_ps(fscal,dx22); |
| 406 | ty = _mm_mul_ps(fscal,dy22); |
| 407 | tz = _mm_mul_ps(fscal,dz22); |
| 408 | |
| 409 | /* Update vectorial force */ |
| 410 | fix2 = _mm_add_ps(fix2,tx); |
| 411 | fiy2 = _mm_add_ps(fiy2,ty); |
| 412 | fiz2 = _mm_add_ps(fiz2,tz); |
| 413 | |
| 414 | fjx2 = _mm_add_ps(fjx2,tx); |
| 415 | fjy2 = _mm_add_ps(fjy2,ty); |
| 416 | fjz2 = _mm_add_ps(fjz2,tz); |
| 417 | |
| 418 | /************************** |
| 419 | * CALCULATE INTERACTIONS * |
| 420 | **************************/ |
| 421 | |
| 422 | /* REACTION-FIELD ELECTROSTATICS */ |
| 423 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf)); |
| 424 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
| 425 | |
| 426 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 427 | velecsum = _mm_add_ps(velecsum,velec); |
| 428 | |
| 429 | fscal = felec; |
| 430 | |
| 431 | /* Calculate temporary vectorial force */ |
| 432 | tx = _mm_mul_ps(fscal,dx23); |
| 433 | ty = _mm_mul_ps(fscal,dy23); |
| 434 | tz = _mm_mul_ps(fscal,dz23); |
| 435 | |
| 436 | /* Update vectorial force */ |
| 437 | fix2 = _mm_add_ps(fix2,tx); |
| 438 | fiy2 = _mm_add_ps(fiy2,ty); |
| 439 | fiz2 = _mm_add_ps(fiz2,tz); |
| 440 | |
| 441 | fjx3 = _mm_add_ps(fjx3,tx); |
| 442 | fjy3 = _mm_add_ps(fjy3,ty); |
| 443 | fjz3 = _mm_add_ps(fjz3,tz); |
| 444 | |
| 445 | /************************** |
| 446 | * CALCULATE INTERACTIONS * |
| 447 | **************************/ |
| 448 | |
| 449 | /* REACTION-FIELD ELECTROSTATICS */ |
| 450 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf)); |
| 451 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
| 452 | |
| 453 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 454 | velecsum = _mm_add_ps(velecsum,velec); |
| 455 | |
| 456 | fscal = felec; |
| 457 | |
| 458 | /* Calculate temporary vectorial force */ |
| 459 | tx = _mm_mul_ps(fscal,dx31); |
| 460 | ty = _mm_mul_ps(fscal,dy31); |
| 461 | tz = _mm_mul_ps(fscal,dz31); |
| 462 | |
| 463 | /* Update vectorial force */ |
| 464 | fix3 = _mm_add_ps(fix3,tx); |
| 465 | fiy3 = _mm_add_ps(fiy3,ty); |
| 466 | fiz3 = _mm_add_ps(fiz3,tz); |
| 467 | |
| 468 | fjx1 = _mm_add_ps(fjx1,tx); |
| 469 | fjy1 = _mm_add_ps(fjy1,ty); |
| 470 | fjz1 = _mm_add_ps(fjz1,tz); |
| 471 | |
| 472 | /************************** |
| 473 | * CALCULATE INTERACTIONS * |
| 474 | **************************/ |
| 475 | |
| 476 | /* REACTION-FIELD ELECTROSTATICS */ |
| 477 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf)); |
| 478 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
| 479 | |
| 480 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 481 | velecsum = _mm_add_ps(velecsum,velec); |
| 482 | |
| 483 | fscal = felec; |
| 484 | |
| 485 | /* Calculate temporary vectorial force */ |
| 486 | tx = _mm_mul_ps(fscal,dx32); |
| 487 | ty = _mm_mul_ps(fscal,dy32); |
| 488 | tz = _mm_mul_ps(fscal,dz32); |
| 489 | |
| 490 | /* Update vectorial force */ |
| 491 | fix3 = _mm_add_ps(fix3,tx); |
| 492 | fiy3 = _mm_add_ps(fiy3,ty); |
| 493 | fiz3 = _mm_add_ps(fiz3,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 | * CALCULATE INTERACTIONS * |
| 501 | **************************/ |
| 502 | |
| 503 | /* REACTION-FIELD ELECTROSTATICS */ |
| 504 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf)); |
| 505 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
| 506 | |
| 507 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 508 | velecsum = _mm_add_ps(velecsum,velec); |
| 509 | |
| 510 | fscal = felec; |
| 511 | |
| 512 | /* Calculate temporary vectorial force */ |
| 513 | tx = _mm_mul_ps(fscal,dx33); |
| 514 | ty = _mm_mul_ps(fscal,dy33); |
| 515 | tz = _mm_mul_ps(fscal,dz33); |
| 516 | |
| 517 | /* Update vectorial force */ |
| 518 | fix3 = _mm_add_ps(fix3,tx); |
| 519 | fiy3 = _mm_add_ps(fiy3,ty); |
| 520 | fiz3 = _mm_add_ps(fiz3,tz); |
| 521 | |
| 522 | fjx3 = _mm_add_ps(fjx3,tx); |
| 523 | fjy3 = _mm_add_ps(fjy3,ty); |
| 524 | fjz3 = _mm_add_ps(fjz3,tz); |
| 525 | |
| 526 | fjptrA = f+j_coord_offsetA; |
| 527 | fjptrB = f+j_coord_offsetB; |
| 528 | fjptrC = f+j_coord_offsetC; |
| 529 | fjptrD = f+j_coord_offsetD; |
| 530 | |
| 531 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM3,fjptrB+DIM3,fjptrC+DIM3,fjptrD+DIM3, |
| 532 | fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
| 533 | |
| 534 | /* Inner loop uses 288 flops */ |
| 535 | } |
| 536 | |
| 537 | if(jidx<j_index_end) |
| 538 | { |
| 539 | |
| 540 | /* Get j neighbor index, and coordinate index */ |
| 541 | jnrlistA = jjnr[jidx]; |
| 542 | jnrlistB = jjnr[jidx+1]; |
| 543 | jnrlistC = jjnr[jidx+2]; |
| 544 | jnrlistD = jjnr[jidx+3]; |
| 545 | /* Sign of each element will be negative for non-real atoms. |
| 546 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 547 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 548 | */ |
| 549 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 550 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 551 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 552 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 553 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 554 | j_coord_offsetA = DIM3*jnrA; |
| 555 | j_coord_offsetB = DIM3*jnrB; |
| 556 | j_coord_offsetC = DIM3*jnrC; |
| 557 | j_coord_offsetD = DIM3*jnrD; |
| 558 | |
| 559 | /* load j atom coordinates */ |
| 560 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM3,x+j_coord_offsetB+DIM3, |
| 561 | x+j_coord_offsetC+DIM3,x+j_coord_offsetD+DIM3, |
| 562 | &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3); |
| 563 | |
| 564 | /* Calculate displacement vector */ |
| 565 | dx11 = _mm_sub_ps(ix1,jx1); |
| 566 | dy11 = _mm_sub_ps(iy1,jy1); |
| 567 | dz11 = _mm_sub_ps(iz1,jz1); |
| 568 | dx12 = _mm_sub_ps(ix1,jx2); |
| 569 | dy12 = _mm_sub_ps(iy1,jy2); |
| 570 | dz12 = _mm_sub_ps(iz1,jz2); |
| 571 | dx13 = _mm_sub_ps(ix1,jx3); |
| 572 | dy13 = _mm_sub_ps(iy1,jy3); |
| 573 | dz13 = _mm_sub_ps(iz1,jz3); |
| 574 | dx21 = _mm_sub_ps(ix2,jx1); |
| 575 | dy21 = _mm_sub_ps(iy2,jy1); |
| 576 | dz21 = _mm_sub_ps(iz2,jz1); |
| 577 | dx22 = _mm_sub_ps(ix2,jx2); |
| 578 | dy22 = _mm_sub_ps(iy2,jy2); |
| 579 | dz22 = _mm_sub_ps(iz2,jz2); |
| 580 | dx23 = _mm_sub_ps(ix2,jx3); |
| 581 | dy23 = _mm_sub_ps(iy2,jy3); |
| 582 | dz23 = _mm_sub_ps(iz2,jz3); |
| 583 | dx31 = _mm_sub_ps(ix3,jx1); |
| 584 | dy31 = _mm_sub_ps(iy3,jy1); |
| 585 | dz31 = _mm_sub_ps(iz3,jz1); |
| 586 | dx32 = _mm_sub_ps(ix3,jx2); |
| 587 | dy32 = _mm_sub_ps(iy3,jy2); |
| 588 | dz32 = _mm_sub_ps(iz3,jz2); |
| 589 | dx33 = _mm_sub_ps(ix3,jx3); |
| 590 | dy33 = _mm_sub_ps(iy3,jy3); |
| 591 | dz33 = _mm_sub_ps(iz3,jz3); |
| 592 | |
| 593 | /* Calculate squared distance and things based on it */ |
| 594 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 595 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 596 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
| 597 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 598 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 599 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
| 600 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
| 601 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
| 602 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
| 603 | |
| 604 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 605 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 606 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
| 607 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 608 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 609 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
| 610 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
| 611 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
| 612 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
| 613 | |
| 614 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 615 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 616 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
| 617 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 618 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 619 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
| 620 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
| 621 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
| 622 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
| 623 | |
| 624 | fjx1 = _mm_setzero_ps(); |
| 625 | fjy1 = _mm_setzero_ps(); |
| 626 | fjz1 = _mm_setzero_ps(); |
| 627 | fjx2 = _mm_setzero_ps(); |
| 628 | fjy2 = _mm_setzero_ps(); |
| 629 | fjz2 = _mm_setzero_ps(); |
| 630 | fjx3 = _mm_setzero_ps(); |
| 631 | fjy3 = _mm_setzero_ps(); |
| 632 | fjz3 = _mm_setzero_ps(); |
| 633 | |
| 634 | /************************** |
| 635 | * CALCULATE INTERACTIONS * |
| 636 | **************************/ |
| 637 | |
| 638 | /* REACTION-FIELD ELECTROSTATICS */ |
| 639 | velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf)); |
| 640 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
| 641 | |
| 642 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 643 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 644 | velecsum = _mm_add_ps(velecsum,velec); |
| 645 | |
| 646 | fscal = felec; |
| 647 | |
| 648 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 649 | |
| 650 | /* Calculate temporary vectorial force */ |
| 651 | tx = _mm_mul_ps(fscal,dx11); |
| 652 | ty = _mm_mul_ps(fscal,dy11); |
| 653 | tz = _mm_mul_ps(fscal,dz11); |
| 654 | |
| 655 | /* Update vectorial force */ |
| 656 | fix1 = _mm_add_ps(fix1,tx); |
| 657 | fiy1 = _mm_add_ps(fiy1,ty); |
| 658 | fiz1 = _mm_add_ps(fiz1,tz); |
| 659 | |
| 660 | fjx1 = _mm_add_ps(fjx1,tx); |
| 661 | fjy1 = _mm_add_ps(fjy1,ty); |
| 662 | fjz1 = _mm_add_ps(fjz1,tz); |
| 663 | |
| 664 | /************************** |
| 665 | * CALCULATE INTERACTIONS * |
| 666 | **************************/ |
| 667 | |
| 668 | /* REACTION-FIELD ELECTROSTATICS */ |
| 669 | velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf)); |
| 670 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
| 671 | |
| 672 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 673 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 674 | velecsum = _mm_add_ps(velecsum,velec); |
| 675 | |
| 676 | fscal = felec; |
| 677 | |
| 678 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 679 | |
| 680 | /* Calculate temporary vectorial force */ |
| 681 | tx = _mm_mul_ps(fscal,dx12); |
| 682 | ty = _mm_mul_ps(fscal,dy12); |
| 683 | tz = _mm_mul_ps(fscal,dz12); |
| 684 | |
| 685 | /* Update vectorial force */ |
| 686 | fix1 = _mm_add_ps(fix1,tx); |
| 687 | fiy1 = _mm_add_ps(fiy1,ty); |
| 688 | fiz1 = _mm_add_ps(fiz1,tz); |
| 689 | |
| 690 | fjx2 = _mm_add_ps(fjx2,tx); |
| 691 | fjy2 = _mm_add_ps(fjy2,ty); |
| 692 | fjz2 = _mm_add_ps(fjz2,tz); |
| 693 | |
| 694 | /************************** |
| 695 | * CALCULATE INTERACTIONS * |
| 696 | **************************/ |
| 697 | |
| 698 | /* REACTION-FIELD ELECTROSTATICS */ |
| 699 | velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf)); |
| 700 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
| 701 | |
| 702 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 703 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 704 | velecsum = _mm_add_ps(velecsum,velec); |
| 705 | |
| 706 | fscal = felec; |
| 707 | |
| 708 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 709 | |
| 710 | /* Calculate temporary vectorial force */ |
| 711 | tx = _mm_mul_ps(fscal,dx13); |
| 712 | ty = _mm_mul_ps(fscal,dy13); |
| 713 | tz = _mm_mul_ps(fscal,dz13); |
| 714 | |
| 715 | /* Update vectorial force */ |
| 716 | fix1 = _mm_add_ps(fix1,tx); |
| 717 | fiy1 = _mm_add_ps(fiy1,ty); |
| 718 | fiz1 = _mm_add_ps(fiz1,tz); |
| 719 | |
| 720 | fjx3 = _mm_add_ps(fjx3,tx); |
| 721 | fjy3 = _mm_add_ps(fjy3,ty); |
| 722 | fjz3 = _mm_add_ps(fjz3,tz); |
| 723 | |
| 724 | /************************** |
| 725 | * CALCULATE INTERACTIONS * |
| 726 | **************************/ |
| 727 | |
| 728 | /* REACTION-FIELD ELECTROSTATICS */ |
| 729 | velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf)); |
| 730 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
| 731 | |
| 732 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 733 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 734 | velecsum = _mm_add_ps(velecsum,velec); |
| 735 | |
| 736 | fscal = felec; |
| 737 | |
| 738 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 739 | |
| 740 | /* Calculate temporary vectorial force */ |
| 741 | tx = _mm_mul_ps(fscal,dx21); |
| 742 | ty = _mm_mul_ps(fscal,dy21); |
| 743 | tz = _mm_mul_ps(fscal,dz21); |
| 744 | |
| 745 | /* Update vectorial force */ |
| 746 | fix2 = _mm_add_ps(fix2,tx); |
| 747 | fiy2 = _mm_add_ps(fiy2,ty); |
| 748 | fiz2 = _mm_add_ps(fiz2,tz); |
| 749 | |
| 750 | fjx1 = _mm_add_ps(fjx1,tx); |
| 751 | fjy1 = _mm_add_ps(fjy1,ty); |
| 752 | fjz1 = _mm_add_ps(fjz1,tz); |
| 753 | |
| 754 | /************************** |
| 755 | * CALCULATE INTERACTIONS * |
| 756 | **************************/ |
| 757 | |
| 758 | /* REACTION-FIELD ELECTROSTATICS */ |
| 759 | velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf)); |
| 760 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
| 761 | |
| 762 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 763 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 764 | velecsum = _mm_add_ps(velecsum,velec); |
| 765 | |
| 766 | fscal = felec; |
| 767 | |
| 768 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 769 | |
| 770 | /* Calculate temporary vectorial force */ |
| 771 | tx = _mm_mul_ps(fscal,dx22); |
| 772 | ty = _mm_mul_ps(fscal,dy22); |
| 773 | tz = _mm_mul_ps(fscal,dz22); |
| 774 | |
| 775 | /* Update vectorial force */ |
| 776 | fix2 = _mm_add_ps(fix2,tx); |
| 777 | fiy2 = _mm_add_ps(fiy2,ty); |
| 778 | fiz2 = _mm_add_ps(fiz2,tz); |
| 779 | |
| 780 | fjx2 = _mm_add_ps(fjx2,tx); |
| 781 | fjy2 = _mm_add_ps(fjy2,ty); |
| 782 | fjz2 = _mm_add_ps(fjz2,tz); |
| 783 | |
| 784 | /************************** |
| 785 | * CALCULATE INTERACTIONS * |
| 786 | **************************/ |
| 787 | |
| 788 | /* REACTION-FIELD ELECTROSTATICS */ |
| 789 | velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf)); |
| 790 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
| 791 | |
| 792 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 793 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 794 | velecsum = _mm_add_ps(velecsum,velec); |
| 795 | |
| 796 | fscal = felec; |
| 797 | |
| 798 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 799 | |
| 800 | /* Calculate temporary vectorial force */ |
| 801 | tx = _mm_mul_ps(fscal,dx23); |
| 802 | ty = _mm_mul_ps(fscal,dy23); |
| 803 | tz = _mm_mul_ps(fscal,dz23); |
| 804 | |
| 805 | /* Update vectorial force */ |
| 806 | fix2 = _mm_add_ps(fix2,tx); |
| 807 | fiy2 = _mm_add_ps(fiy2,ty); |
| 808 | fiz2 = _mm_add_ps(fiz2,tz); |
| 809 | |
| 810 | fjx3 = _mm_add_ps(fjx3,tx); |
| 811 | fjy3 = _mm_add_ps(fjy3,ty); |
| 812 | fjz3 = _mm_add_ps(fjz3,tz); |
| 813 | |
| 814 | /************************** |
| 815 | * CALCULATE INTERACTIONS * |
| 816 | **************************/ |
| 817 | |
| 818 | /* REACTION-FIELD ELECTROSTATICS */ |
| 819 | velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf)); |
| 820 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
| 821 | |
| 822 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 823 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 824 | velecsum = _mm_add_ps(velecsum,velec); |
| 825 | |
| 826 | fscal = felec; |
| 827 | |
| 828 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 829 | |
| 830 | /* Calculate temporary vectorial force */ |
| 831 | tx = _mm_mul_ps(fscal,dx31); |
| 832 | ty = _mm_mul_ps(fscal,dy31); |
| 833 | tz = _mm_mul_ps(fscal,dz31); |
| 834 | |
| 835 | /* Update vectorial force */ |
| 836 | fix3 = _mm_add_ps(fix3,tx); |
| 837 | fiy3 = _mm_add_ps(fiy3,ty); |
| 838 | fiz3 = _mm_add_ps(fiz3,tz); |
| 839 | |
| 840 | fjx1 = _mm_add_ps(fjx1,tx); |
| 841 | fjy1 = _mm_add_ps(fjy1,ty); |
| 842 | fjz1 = _mm_add_ps(fjz1,tz); |
| 843 | |
| 844 | /************************** |
| 845 | * CALCULATE INTERACTIONS * |
| 846 | **************************/ |
| 847 | |
| 848 | /* REACTION-FIELD ELECTROSTATICS */ |
| 849 | velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf)); |
| 850 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
| 851 | |
| 852 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 853 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 854 | velecsum = _mm_add_ps(velecsum,velec); |
| 855 | |
| 856 | fscal = felec; |
| 857 | |
| 858 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 859 | |
| 860 | /* Calculate temporary vectorial force */ |
| 861 | tx = _mm_mul_ps(fscal,dx32); |
| 862 | ty = _mm_mul_ps(fscal,dy32); |
| 863 | tz = _mm_mul_ps(fscal,dz32); |
| 864 | |
| 865 | /* Update vectorial force */ |
| 866 | fix3 = _mm_add_ps(fix3,tx); |
| 867 | fiy3 = _mm_add_ps(fiy3,ty); |
| 868 | fiz3 = _mm_add_ps(fiz3,tz); |
| 869 | |
| 870 | fjx2 = _mm_add_ps(fjx2,tx); |
| 871 | fjy2 = _mm_add_ps(fjy2,ty); |
| 872 | fjz2 = _mm_add_ps(fjz2,tz); |
| 873 | |
| 874 | /************************** |
| 875 | * CALCULATE INTERACTIONS * |
| 876 | **************************/ |
| 877 | |
| 878 | /* REACTION-FIELD ELECTROSTATICS */ |
| 879 | velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf)); |
| 880 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
| 881 | |
| 882 | /* Update potential sum for this i atom from the interaction with this j atom. */ |
| 883 | velec = _mm_andnot_ps(dummy_mask,velec); |
| 884 | velecsum = _mm_add_ps(velecsum,velec); |
| 885 | |
| 886 | fscal = felec; |
| 887 | |
| 888 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 889 | |
| 890 | /* Calculate temporary vectorial force */ |
| 891 | tx = _mm_mul_ps(fscal,dx33); |
| 892 | ty = _mm_mul_ps(fscal,dy33); |
| 893 | tz = _mm_mul_ps(fscal,dz33); |
| 894 | |
| 895 | /* Update vectorial force */ |
| 896 | fix3 = _mm_add_ps(fix3,tx); |
| 897 | fiy3 = _mm_add_ps(fiy3,ty); |
| 898 | fiz3 = _mm_add_ps(fiz3,tz); |
| 899 | |
| 900 | fjx3 = _mm_add_ps(fjx3,tx); |
| 901 | fjy3 = _mm_add_ps(fjy3,ty); |
| 902 | fjz3 = _mm_add_ps(fjz3,tz); |
| 903 | |
| 904 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 905 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 906 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 907 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 908 | |
| 909 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM3,fjptrB+DIM3,fjptrC+DIM3,fjptrD+DIM3, |
| 910 | fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
| 911 | |
| 912 | /* Inner loop uses 288 flops */ |
| 913 | } |
| 914 | |
| 915 | /* End of innermost loop */ |
| 916 | |
| 917 | gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
| 918 | f+i_coord_offset+DIM3,fshift+i_shift_offset); |
| 919 | |
| 920 | ggid = gid[iidx]; |
| 921 | /* Update potential energies */ |
| 922 | gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid); |
| 923 | |
| 924 | /* Increment number of inner iterations */ |
| 925 | inneriter += j_index_end - j_index_start; |
| 926 | |
| 927 | /* Outer loop uses 19 flops */ |
| 928 | } |
| 929 | |
| 930 | /* Increment number of outer iterations */ |
| 931 | outeriter += nri; |
| 932 | |
| 933 | /* Update outer/inner flops */ |
| 934 | |
| 935 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*288)(nrnb)->n[eNR_NBKERNEL_ELEC_W4W4_VF] += outeriter*19 + inneriter *288; |
| 936 | } |
| 937 | /* |
| 938 | * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse4_1_single |
| 939 | * Electrostatics interaction: ReactionField |
| 940 | * VdW interaction: None |
| 941 | * Geometry: Water4-Water4 |
| 942 | * Calculate force/pot: Force |
| 943 | */ |
| 944 | void |
| 945 | nb_kernel_ElecRF_VdwNone_GeomW4W4_F_sse4_1_single |
| 946 | (t_nblist * gmx_restrict nlist, |
| 947 | rvec * gmx_restrict xx, |
| 948 | rvec * gmx_restrict ff, |
| 949 | t_forcerec * gmx_restrict fr, |
| 950 | t_mdatoms * gmx_restrict mdatoms, |
| 951 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict kernel_data, |
| 952 | t_nrnb * gmx_restrict nrnb) |
| 953 | { |
| 954 | /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or |
| 955 | * just 0 for non-waters. |
| 956 | * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different |
| 957 | * jnr indices corresponding to data put in the four positions in the SIMD register. |
| 958 | */ |
| 959 | int i_shift_offset,i_coord_offset,outeriter,inneriter; |
| 960 | int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx; |
| 961 | int jnrA,jnrB,jnrC,jnrD; |
| 962 | int jnrlistA,jnrlistB,jnrlistC,jnrlistD; |
| 963 | int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD; |
| 964 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
| 965 | real rcutoff_scalar; |
| 966 | real *shiftvec,*fshift,*x,*f; |
| 967 | real *fjptrA,*fjptrB,*fjptrC,*fjptrD; |
| 968 | real scratch[4*DIM3]; |
| 969 | __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall; |
| 970 | int vdwioffset1; |
| 971 | __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
| 972 | int vdwioffset2; |
| 973 | __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
| 974 | int vdwioffset3; |
| 975 | __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
| 976 | int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D; |
| 977 | __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
| 978 | int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D; |
| 979 | __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
| 980 | int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D; |
| 981 | __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
| 982 | __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11; |
| 983 | __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12; |
| 984 | __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13; |
| 985 | __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21; |
| 986 | __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22; |
| 987 | __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23; |
| 988 | __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31; |
| 989 | __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32; |
| 990 | __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33; |
| 991 | __m128 velec,felec,velecsum,facel,crf,krf,krf2; |
| 992 | real *charge; |
| 993 | __m128 dummy_mask,cutoff_mask; |
| 994 | __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) ); |
| 995 | __m128 one = _mm_set1_ps(1.0); |
| 996 | __m128 two = _mm_set1_ps(2.0); |
| 997 | x = xx[0]; |
| 998 | f = ff[0]; |
| 999 | |
| 1000 | nri = nlist->nri; |
| 1001 | iinr = nlist->iinr; |
| 1002 | jindex = nlist->jindex; |
| 1003 | jjnr = nlist->jjnr; |
| 1004 | shiftidx = nlist->shift; |
| 1005 | gid = nlist->gid; |
| 1006 | shiftvec = fr->shift_vec[0]; |
| 1007 | fshift = fr->fshift[0]; |
| 1008 | facel = _mm_set1_ps(fr->epsfac); |
| 1009 | charge = mdatoms->chargeA; |
| 1010 | krf = _mm_set1_ps(fr->ic->k_rf); |
| 1011 | krf2 = _mm_set1_ps(fr->ic->k_rf*2.0); |
| 1012 | crf = _mm_set1_ps(fr->ic->c_rf); |
| 1013 | |
| 1014 | /* Setup water-specific parameters */ |
| 1015 | inr = nlist->iinr[0]; |
| 1016 | iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1])); |
| 1017 | iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2])); |
| 1018 | iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3])); |
| 1019 | |
| 1020 | jq1 = _mm_set1_ps(charge[inr+1]); |
| 1021 | jq2 = _mm_set1_ps(charge[inr+2]); |
| 1022 | jq3 = _mm_set1_ps(charge[inr+3]); |
| 1023 | qq11 = _mm_mul_ps(iq1,jq1); |
| 1024 | qq12 = _mm_mul_ps(iq1,jq2); |
| 1025 | qq13 = _mm_mul_ps(iq1,jq3); |
| 1026 | qq21 = _mm_mul_ps(iq2,jq1); |
| 1027 | qq22 = _mm_mul_ps(iq2,jq2); |
| 1028 | qq23 = _mm_mul_ps(iq2,jq3); |
| 1029 | qq31 = _mm_mul_ps(iq3,jq1); |
| 1030 | qq32 = _mm_mul_ps(iq3,jq2); |
| 1031 | qq33 = _mm_mul_ps(iq3,jq3); |
| 1032 | |
| 1033 | /* Avoid stupid compiler warnings */ |
| 1034 | jnrA = jnrB = jnrC = jnrD = 0; |
| 1035 | j_coord_offsetA = 0; |
| 1036 | j_coord_offsetB = 0; |
| 1037 | j_coord_offsetC = 0; |
| 1038 | j_coord_offsetD = 0; |
| 1039 | |
| 1040 | outeriter = 0; |
| 1041 | inneriter = 0; |
| 1042 | |
| 1043 | for(iidx=0;iidx<4*DIM3;iidx++) |
| 1044 | { |
| 1045 | scratch[iidx] = 0.0; |
| 1046 | } |
| 1047 | |
| 1048 | /* Start outer loop over neighborlists */ |
| 1049 | for(iidx=0; iidx<nri; iidx++) |
| 1050 | { |
| 1051 | /* Load shift vector for this list */ |
| 1052 | i_shift_offset = DIM3*shiftidx[iidx]; |
| 1053 | |
| 1054 | /* Load limits for loop over neighbors */ |
| 1055 | j_index_start = jindex[iidx]; |
| 1056 | j_index_end = jindex[iidx+1]; |
| 1057 | |
| 1058 | /* Get outer coordinate index */ |
| 1059 | inr = iinr[iidx]; |
| 1060 | i_coord_offset = DIM3*inr; |
| 1061 | |
| 1062 | /* Load i particle coords and add shift vector */ |
| 1063 | gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM3, |
| 1064 | &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3); |
| 1065 | |
| 1066 | fix1 = _mm_setzero_ps(); |
| 1067 | fiy1 = _mm_setzero_ps(); |
| 1068 | fiz1 = _mm_setzero_ps(); |
| 1069 | fix2 = _mm_setzero_ps(); |
| 1070 | fiy2 = _mm_setzero_ps(); |
| 1071 | fiz2 = _mm_setzero_ps(); |
| 1072 | fix3 = _mm_setzero_ps(); |
| 1073 | fiy3 = _mm_setzero_ps(); |
| 1074 | fiz3 = _mm_setzero_ps(); |
| 1075 | |
| 1076 | /* Start inner kernel loop */ |
| 1077 | for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4) |
| 1078 | { |
| 1079 | |
| 1080 | /* Get j neighbor index, and coordinate index */ |
| 1081 | jnrA = jjnr[jidx]; |
| 1082 | jnrB = jjnr[jidx+1]; |
| 1083 | jnrC = jjnr[jidx+2]; |
| 1084 | jnrD = jjnr[jidx+3]; |
| 1085 | j_coord_offsetA = DIM3*jnrA; |
| 1086 | j_coord_offsetB = DIM3*jnrB; |
| 1087 | j_coord_offsetC = DIM3*jnrC; |
| 1088 | j_coord_offsetD = DIM3*jnrD; |
| 1089 | |
| 1090 | /* load j atom coordinates */ |
| 1091 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM3,x+j_coord_offsetB+DIM3, |
| 1092 | x+j_coord_offsetC+DIM3,x+j_coord_offsetD+DIM3, |
| 1093 | &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3); |
| 1094 | |
| 1095 | /* Calculate displacement vector */ |
| 1096 | dx11 = _mm_sub_ps(ix1,jx1); |
| 1097 | dy11 = _mm_sub_ps(iy1,jy1); |
| 1098 | dz11 = _mm_sub_ps(iz1,jz1); |
| 1099 | dx12 = _mm_sub_ps(ix1,jx2); |
| 1100 | dy12 = _mm_sub_ps(iy1,jy2); |
| 1101 | dz12 = _mm_sub_ps(iz1,jz2); |
| 1102 | dx13 = _mm_sub_ps(ix1,jx3); |
| 1103 | dy13 = _mm_sub_ps(iy1,jy3); |
| 1104 | dz13 = _mm_sub_ps(iz1,jz3); |
| 1105 | dx21 = _mm_sub_ps(ix2,jx1); |
| 1106 | dy21 = _mm_sub_ps(iy2,jy1); |
| 1107 | dz21 = _mm_sub_ps(iz2,jz1); |
| 1108 | dx22 = _mm_sub_ps(ix2,jx2); |
| 1109 | dy22 = _mm_sub_ps(iy2,jy2); |
| 1110 | dz22 = _mm_sub_ps(iz2,jz2); |
| 1111 | dx23 = _mm_sub_ps(ix2,jx3); |
| 1112 | dy23 = _mm_sub_ps(iy2,jy3); |
| 1113 | dz23 = _mm_sub_ps(iz2,jz3); |
| 1114 | dx31 = _mm_sub_ps(ix3,jx1); |
| 1115 | dy31 = _mm_sub_ps(iy3,jy1); |
| 1116 | dz31 = _mm_sub_ps(iz3,jz1); |
| 1117 | dx32 = _mm_sub_ps(ix3,jx2); |
| 1118 | dy32 = _mm_sub_ps(iy3,jy2); |
| 1119 | dz32 = _mm_sub_ps(iz3,jz2); |
| 1120 | dx33 = _mm_sub_ps(ix3,jx3); |
| 1121 | dy33 = _mm_sub_ps(iy3,jy3); |
| 1122 | dz33 = _mm_sub_ps(iz3,jz3); |
| 1123 | |
| 1124 | /* Calculate squared distance and things based on it */ |
| 1125 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 1126 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 1127 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
| 1128 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 1129 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 1130 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
| 1131 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
| 1132 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
| 1133 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
| 1134 | |
| 1135 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 1136 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 1137 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
| 1138 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 1139 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 1140 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
| 1141 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
| 1142 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
| 1143 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
| 1144 | |
| 1145 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 1146 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 1147 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
| 1148 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 1149 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 1150 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
| 1151 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
| 1152 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
| 1153 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
| 1154 | |
| 1155 | fjx1 = _mm_setzero_ps(); |
| 1156 | fjy1 = _mm_setzero_ps(); |
| 1157 | fjz1 = _mm_setzero_ps(); |
| 1158 | fjx2 = _mm_setzero_ps(); |
| 1159 | fjy2 = _mm_setzero_ps(); |
| 1160 | fjz2 = _mm_setzero_ps(); |
| 1161 | fjx3 = _mm_setzero_ps(); |
| 1162 | fjy3 = _mm_setzero_ps(); |
| 1163 | fjz3 = _mm_setzero_ps(); |
| 1164 | |
| 1165 | /************************** |
| 1166 | * CALCULATE INTERACTIONS * |
| 1167 | **************************/ |
| 1168 | |
| 1169 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1170 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
| 1171 | |
| 1172 | fscal = felec; |
| 1173 | |
| 1174 | /* Calculate temporary vectorial force */ |
| 1175 | tx = _mm_mul_ps(fscal,dx11); |
| 1176 | ty = _mm_mul_ps(fscal,dy11); |
| 1177 | tz = _mm_mul_ps(fscal,dz11); |
| 1178 | |
| 1179 | /* Update vectorial force */ |
| 1180 | fix1 = _mm_add_ps(fix1,tx); |
| 1181 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1182 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1183 | |
| 1184 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1185 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1186 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1187 | |
| 1188 | /************************** |
| 1189 | * CALCULATE INTERACTIONS * |
| 1190 | **************************/ |
| 1191 | |
| 1192 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1193 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
| 1194 | |
| 1195 | fscal = felec; |
| 1196 | |
| 1197 | /* Calculate temporary vectorial force */ |
| 1198 | tx = _mm_mul_ps(fscal,dx12); |
| 1199 | ty = _mm_mul_ps(fscal,dy12); |
| 1200 | tz = _mm_mul_ps(fscal,dz12); |
| 1201 | |
| 1202 | /* Update vectorial force */ |
| 1203 | fix1 = _mm_add_ps(fix1,tx); |
| 1204 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1205 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1206 | |
| 1207 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1208 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1209 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1210 | |
| 1211 | /************************** |
| 1212 | * CALCULATE INTERACTIONS * |
| 1213 | **************************/ |
| 1214 | |
| 1215 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1216 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
| 1217 | |
| 1218 | fscal = felec; |
| 1219 | |
| 1220 | /* Calculate temporary vectorial force */ |
| 1221 | tx = _mm_mul_ps(fscal,dx13); |
| 1222 | ty = _mm_mul_ps(fscal,dy13); |
| 1223 | tz = _mm_mul_ps(fscal,dz13); |
| 1224 | |
| 1225 | /* Update vectorial force */ |
| 1226 | fix1 = _mm_add_ps(fix1,tx); |
| 1227 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1228 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1229 | |
| 1230 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1231 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1232 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1233 | |
| 1234 | /************************** |
| 1235 | * CALCULATE INTERACTIONS * |
| 1236 | **************************/ |
| 1237 | |
| 1238 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1239 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
| 1240 | |
| 1241 | fscal = felec; |
| 1242 | |
| 1243 | /* Calculate temporary vectorial force */ |
| 1244 | tx = _mm_mul_ps(fscal,dx21); |
| 1245 | ty = _mm_mul_ps(fscal,dy21); |
| 1246 | tz = _mm_mul_ps(fscal,dz21); |
| 1247 | |
| 1248 | /* Update vectorial force */ |
| 1249 | fix2 = _mm_add_ps(fix2,tx); |
| 1250 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1251 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1252 | |
| 1253 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1254 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1255 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1256 | |
| 1257 | /************************** |
| 1258 | * CALCULATE INTERACTIONS * |
| 1259 | **************************/ |
| 1260 | |
| 1261 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1262 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
| 1263 | |
| 1264 | fscal = felec; |
| 1265 | |
| 1266 | /* Calculate temporary vectorial force */ |
| 1267 | tx = _mm_mul_ps(fscal,dx22); |
| 1268 | ty = _mm_mul_ps(fscal,dy22); |
| 1269 | tz = _mm_mul_ps(fscal,dz22); |
| 1270 | |
| 1271 | /* Update vectorial force */ |
| 1272 | fix2 = _mm_add_ps(fix2,tx); |
| 1273 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1274 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1275 | |
| 1276 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1277 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1278 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1279 | |
| 1280 | /************************** |
| 1281 | * CALCULATE INTERACTIONS * |
| 1282 | **************************/ |
| 1283 | |
| 1284 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1285 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
| 1286 | |
| 1287 | fscal = felec; |
| 1288 | |
| 1289 | /* Calculate temporary vectorial force */ |
| 1290 | tx = _mm_mul_ps(fscal,dx23); |
| 1291 | ty = _mm_mul_ps(fscal,dy23); |
| 1292 | tz = _mm_mul_ps(fscal,dz23); |
| 1293 | |
| 1294 | /* Update vectorial force */ |
| 1295 | fix2 = _mm_add_ps(fix2,tx); |
| 1296 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1297 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1298 | |
| 1299 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1300 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1301 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1302 | |
| 1303 | /************************** |
| 1304 | * CALCULATE INTERACTIONS * |
| 1305 | **************************/ |
| 1306 | |
| 1307 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1308 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
| 1309 | |
| 1310 | fscal = felec; |
| 1311 | |
| 1312 | /* Calculate temporary vectorial force */ |
| 1313 | tx = _mm_mul_ps(fscal,dx31); |
| 1314 | ty = _mm_mul_ps(fscal,dy31); |
| 1315 | tz = _mm_mul_ps(fscal,dz31); |
| 1316 | |
| 1317 | /* Update vectorial force */ |
| 1318 | fix3 = _mm_add_ps(fix3,tx); |
| 1319 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1320 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1321 | |
| 1322 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1323 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1324 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1325 | |
| 1326 | /************************** |
| 1327 | * CALCULATE INTERACTIONS * |
| 1328 | **************************/ |
| 1329 | |
| 1330 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1331 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
| 1332 | |
| 1333 | fscal = felec; |
| 1334 | |
| 1335 | /* Calculate temporary vectorial force */ |
| 1336 | tx = _mm_mul_ps(fscal,dx32); |
| 1337 | ty = _mm_mul_ps(fscal,dy32); |
| 1338 | tz = _mm_mul_ps(fscal,dz32); |
| 1339 | |
| 1340 | /* Update vectorial force */ |
| 1341 | fix3 = _mm_add_ps(fix3,tx); |
| 1342 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1343 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1344 | |
| 1345 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1346 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1347 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1348 | |
| 1349 | /************************** |
| 1350 | * CALCULATE INTERACTIONS * |
| 1351 | **************************/ |
| 1352 | |
| 1353 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1354 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
| 1355 | |
| 1356 | fscal = felec; |
| 1357 | |
| 1358 | /* Calculate temporary vectorial force */ |
| 1359 | tx = _mm_mul_ps(fscal,dx33); |
| 1360 | ty = _mm_mul_ps(fscal,dy33); |
| 1361 | tz = _mm_mul_ps(fscal,dz33); |
| 1362 | |
| 1363 | /* Update vectorial force */ |
| 1364 | fix3 = _mm_add_ps(fix3,tx); |
| 1365 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1366 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1367 | |
| 1368 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1369 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1370 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1371 | |
| 1372 | fjptrA = f+j_coord_offsetA; |
| 1373 | fjptrB = f+j_coord_offsetB; |
| 1374 | fjptrC = f+j_coord_offsetC; |
| 1375 | fjptrD = f+j_coord_offsetD; |
| 1376 | |
| 1377 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM3,fjptrB+DIM3,fjptrC+DIM3,fjptrD+DIM3, |
| 1378 | fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
| 1379 | |
| 1380 | /* Inner loop uses 243 flops */ |
| 1381 | } |
| 1382 | |
| 1383 | if(jidx<j_index_end) |
| 1384 | { |
| 1385 | |
| 1386 | /* Get j neighbor index, and coordinate index */ |
| 1387 | jnrlistA = jjnr[jidx]; |
| 1388 | jnrlistB = jjnr[jidx+1]; |
| 1389 | jnrlistC = jjnr[jidx+2]; |
| 1390 | jnrlistD = jjnr[jidx+3]; |
| 1391 | /* Sign of each element will be negative for non-real atoms. |
| 1392 | * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones, |
| 1393 | * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries. |
| 1394 | */ |
| 1395 | dummy_mask = gmx_mm_castsi128_ps_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())); |
| 1396 | jnrA = (jnrlistA>=0) ? jnrlistA : 0; |
| 1397 | jnrB = (jnrlistB>=0) ? jnrlistB : 0; |
| 1398 | jnrC = (jnrlistC>=0) ? jnrlistC : 0; |
| 1399 | jnrD = (jnrlistD>=0) ? jnrlistD : 0; |
| 1400 | j_coord_offsetA = DIM3*jnrA; |
| 1401 | j_coord_offsetB = DIM3*jnrB; |
| 1402 | j_coord_offsetC = DIM3*jnrC; |
| 1403 | j_coord_offsetD = DIM3*jnrD; |
| 1404 | |
| 1405 | /* load j atom coordinates */ |
| 1406 | gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM3,x+j_coord_offsetB+DIM3, |
| 1407 | x+j_coord_offsetC+DIM3,x+j_coord_offsetD+DIM3, |
| 1408 | &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3); |
| 1409 | |
| 1410 | /* Calculate displacement vector */ |
| 1411 | dx11 = _mm_sub_ps(ix1,jx1); |
| 1412 | dy11 = _mm_sub_ps(iy1,jy1); |
| 1413 | dz11 = _mm_sub_ps(iz1,jz1); |
| 1414 | dx12 = _mm_sub_ps(ix1,jx2); |
| 1415 | dy12 = _mm_sub_ps(iy1,jy2); |
| 1416 | dz12 = _mm_sub_ps(iz1,jz2); |
| 1417 | dx13 = _mm_sub_ps(ix1,jx3); |
| 1418 | dy13 = _mm_sub_ps(iy1,jy3); |
| 1419 | dz13 = _mm_sub_ps(iz1,jz3); |
| 1420 | dx21 = _mm_sub_ps(ix2,jx1); |
| 1421 | dy21 = _mm_sub_ps(iy2,jy1); |
| 1422 | dz21 = _mm_sub_ps(iz2,jz1); |
| 1423 | dx22 = _mm_sub_ps(ix2,jx2); |
| 1424 | dy22 = _mm_sub_ps(iy2,jy2); |
| 1425 | dz22 = _mm_sub_ps(iz2,jz2); |
| 1426 | dx23 = _mm_sub_ps(ix2,jx3); |
| 1427 | dy23 = _mm_sub_ps(iy2,jy3); |
| 1428 | dz23 = _mm_sub_ps(iz2,jz3); |
| 1429 | dx31 = _mm_sub_ps(ix3,jx1); |
| 1430 | dy31 = _mm_sub_ps(iy3,jy1); |
| 1431 | dz31 = _mm_sub_ps(iz3,jz1); |
| 1432 | dx32 = _mm_sub_ps(ix3,jx2); |
| 1433 | dy32 = _mm_sub_ps(iy3,jy2); |
| 1434 | dz32 = _mm_sub_ps(iz3,jz2); |
| 1435 | dx33 = _mm_sub_ps(ix3,jx3); |
| 1436 | dy33 = _mm_sub_ps(iy3,jy3); |
| 1437 | dz33 = _mm_sub_ps(iz3,jz3); |
| 1438 | |
| 1439 | /* Calculate squared distance and things based on it */ |
| 1440 | rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11); |
| 1441 | rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12); |
| 1442 | rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13); |
| 1443 | rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21); |
| 1444 | rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22); |
| 1445 | rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23); |
| 1446 | rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31); |
| 1447 | rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32); |
| 1448 | rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33); |
| 1449 | |
| 1450 | rinv11 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq11); |
| 1451 | rinv12 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq12); |
| 1452 | rinv13 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq13); |
| 1453 | rinv21 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq21); |
| 1454 | rinv22 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq22); |
| 1455 | rinv23 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq23); |
| 1456 | rinv31 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq31); |
| 1457 | rinv32 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq32); |
| 1458 | rinv33 = gmx_mm_invsqrt_psgmx_simd_invsqrt_f(rsq33); |
| 1459 | |
| 1460 | rinvsq11 = _mm_mul_ps(rinv11,rinv11); |
| 1461 | rinvsq12 = _mm_mul_ps(rinv12,rinv12); |
| 1462 | rinvsq13 = _mm_mul_ps(rinv13,rinv13); |
| 1463 | rinvsq21 = _mm_mul_ps(rinv21,rinv21); |
| 1464 | rinvsq22 = _mm_mul_ps(rinv22,rinv22); |
| 1465 | rinvsq23 = _mm_mul_ps(rinv23,rinv23); |
| 1466 | rinvsq31 = _mm_mul_ps(rinv31,rinv31); |
| 1467 | rinvsq32 = _mm_mul_ps(rinv32,rinv32); |
| 1468 | rinvsq33 = _mm_mul_ps(rinv33,rinv33); |
| 1469 | |
| 1470 | fjx1 = _mm_setzero_ps(); |
| 1471 | fjy1 = _mm_setzero_ps(); |
| 1472 | fjz1 = _mm_setzero_ps(); |
| 1473 | fjx2 = _mm_setzero_ps(); |
| 1474 | fjy2 = _mm_setzero_ps(); |
| 1475 | fjz2 = _mm_setzero_ps(); |
| 1476 | fjx3 = _mm_setzero_ps(); |
| 1477 | fjy3 = _mm_setzero_ps(); |
| 1478 | fjz3 = _mm_setzero_ps(); |
| 1479 | |
| 1480 | /************************** |
| 1481 | * CALCULATE INTERACTIONS * |
| 1482 | **************************/ |
| 1483 | |
| 1484 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1485 | felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2)); |
| 1486 | |
| 1487 | fscal = felec; |
| 1488 | |
| 1489 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1490 | |
| 1491 | /* Calculate temporary vectorial force */ |
| 1492 | tx = _mm_mul_ps(fscal,dx11); |
| 1493 | ty = _mm_mul_ps(fscal,dy11); |
| 1494 | tz = _mm_mul_ps(fscal,dz11); |
| 1495 | |
| 1496 | /* Update vectorial force */ |
| 1497 | fix1 = _mm_add_ps(fix1,tx); |
| 1498 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1499 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1500 | |
| 1501 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1502 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1503 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1504 | |
| 1505 | /************************** |
| 1506 | * CALCULATE INTERACTIONS * |
| 1507 | **************************/ |
| 1508 | |
| 1509 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1510 | felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2)); |
| 1511 | |
| 1512 | fscal = felec; |
| 1513 | |
| 1514 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1515 | |
| 1516 | /* Calculate temporary vectorial force */ |
| 1517 | tx = _mm_mul_ps(fscal,dx12); |
| 1518 | ty = _mm_mul_ps(fscal,dy12); |
| 1519 | tz = _mm_mul_ps(fscal,dz12); |
| 1520 | |
| 1521 | /* Update vectorial force */ |
| 1522 | fix1 = _mm_add_ps(fix1,tx); |
| 1523 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1524 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1525 | |
| 1526 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1527 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1528 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1529 | |
| 1530 | /************************** |
| 1531 | * CALCULATE INTERACTIONS * |
| 1532 | **************************/ |
| 1533 | |
| 1534 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1535 | felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2)); |
| 1536 | |
| 1537 | fscal = felec; |
| 1538 | |
| 1539 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1540 | |
| 1541 | /* Calculate temporary vectorial force */ |
| 1542 | tx = _mm_mul_ps(fscal,dx13); |
| 1543 | ty = _mm_mul_ps(fscal,dy13); |
| 1544 | tz = _mm_mul_ps(fscal,dz13); |
| 1545 | |
| 1546 | /* Update vectorial force */ |
| 1547 | fix1 = _mm_add_ps(fix1,tx); |
| 1548 | fiy1 = _mm_add_ps(fiy1,ty); |
| 1549 | fiz1 = _mm_add_ps(fiz1,tz); |
| 1550 | |
| 1551 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1552 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1553 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1554 | |
| 1555 | /************************** |
| 1556 | * CALCULATE INTERACTIONS * |
| 1557 | **************************/ |
| 1558 | |
| 1559 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1560 | felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2)); |
| 1561 | |
| 1562 | fscal = felec; |
| 1563 | |
| 1564 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1565 | |
| 1566 | /* Calculate temporary vectorial force */ |
| 1567 | tx = _mm_mul_ps(fscal,dx21); |
| 1568 | ty = _mm_mul_ps(fscal,dy21); |
| 1569 | tz = _mm_mul_ps(fscal,dz21); |
| 1570 | |
| 1571 | /* Update vectorial force */ |
| 1572 | fix2 = _mm_add_ps(fix2,tx); |
| 1573 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1574 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1575 | |
| 1576 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1577 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1578 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1579 | |
| 1580 | /************************** |
| 1581 | * CALCULATE INTERACTIONS * |
| 1582 | **************************/ |
| 1583 | |
| 1584 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1585 | felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2)); |
| 1586 | |
| 1587 | fscal = felec; |
| 1588 | |
| 1589 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1590 | |
| 1591 | /* Calculate temporary vectorial force */ |
| 1592 | tx = _mm_mul_ps(fscal,dx22); |
| 1593 | ty = _mm_mul_ps(fscal,dy22); |
| 1594 | tz = _mm_mul_ps(fscal,dz22); |
| 1595 | |
| 1596 | /* Update vectorial force */ |
| 1597 | fix2 = _mm_add_ps(fix2,tx); |
| 1598 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1599 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1600 | |
| 1601 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1602 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1603 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1604 | |
| 1605 | /************************** |
| 1606 | * CALCULATE INTERACTIONS * |
| 1607 | **************************/ |
| 1608 | |
| 1609 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1610 | felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2)); |
| 1611 | |
| 1612 | fscal = felec; |
| 1613 | |
| 1614 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1615 | |
| 1616 | /* Calculate temporary vectorial force */ |
| 1617 | tx = _mm_mul_ps(fscal,dx23); |
| 1618 | ty = _mm_mul_ps(fscal,dy23); |
| 1619 | tz = _mm_mul_ps(fscal,dz23); |
| 1620 | |
| 1621 | /* Update vectorial force */ |
| 1622 | fix2 = _mm_add_ps(fix2,tx); |
| 1623 | fiy2 = _mm_add_ps(fiy2,ty); |
| 1624 | fiz2 = _mm_add_ps(fiz2,tz); |
| 1625 | |
| 1626 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1627 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1628 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1629 | |
| 1630 | /************************** |
| 1631 | * CALCULATE INTERACTIONS * |
| 1632 | **************************/ |
| 1633 | |
| 1634 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1635 | felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2)); |
| 1636 | |
| 1637 | fscal = felec; |
| 1638 | |
| 1639 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1640 | |
| 1641 | /* Calculate temporary vectorial force */ |
| 1642 | tx = _mm_mul_ps(fscal,dx31); |
| 1643 | ty = _mm_mul_ps(fscal,dy31); |
| 1644 | tz = _mm_mul_ps(fscal,dz31); |
| 1645 | |
| 1646 | /* Update vectorial force */ |
| 1647 | fix3 = _mm_add_ps(fix3,tx); |
| 1648 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1649 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1650 | |
| 1651 | fjx1 = _mm_add_ps(fjx1,tx); |
| 1652 | fjy1 = _mm_add_ps(fjy1,ty); |
| 1653 | fjz1 = _mm_add_ps(fjz1,tz); |
| 1654 | |
| 1655 | /************************** |
| 1656 | * CALCULATE INTERACTIONS * |
| 1657 | **************************/ |
| 1658 | |
| 1659 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1660 | felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2)); |
| 1661 | |
| 1662 | fscal = felec; |
| 1663 | |
| 1664 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1665 | |
| 1666 | /* Calculate temporary vectorial force */ |
| 1667 | tx = _mm_mul_ps(fscal,dx32); |
| 1668 | ty = _mm_mul_ps(fscal,dy32); |
| 1669 | tz = _mm_mul_ps(fscal,dz32); |
| 1670 | |
| 1671 | /* Update vectorial force */ |
| 1672 | fix3 = _mm_add_ps(fix3,tx); |
| 1673 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1674 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1675 | |
| 1676 | fjx2 = _mm_add_ps(fjx2,tx); |
| 1677 | fjy2 = _mm_add_ps(fjy2,ty); |
| 1678 | fjz2 = _mm_add_ps(fjz2,tz); |
| 1679 | |
| 1680 | /************************** |
| 1681 | * CALCULATE INTERACTIONS * |
| 1682 | **************************/ |
| 1683 | |
| 1684 | /* REACTION-FIELD ELECTROSTATICS */ |
| 1685 | felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2)); |
| 1686 | |
| 1687 | fscal = felec; |
| 1688 | |
| 1689 | fscal = _mm_andnot_ps(dummy_mask,fscal); |
| 1690 | |
| 1691 | /* Calculate temporary vectorial force */ |
| 1692 | tx = _mm_mul_ps(fscal,dx33); |
| 1693 | ty = _mm_mul_ps(fscal,dy33); |
| 1694 | tz = _mm_mul_ps(fscal,dz33); |
| 1695 | |
| 1696 | /* Update vectorial force */ |
| 1697 | fix3 = _mm_add_ps(fix3,tx); |
| 1698 | fiy3 = _mm_add_ps(fiy3,ty); |
| 1699 | fiz3 = _mm_add_ps(fiz3,tz); |
| 1700 | |
| 1701 | fjx3 = _mm_add_ps(fjx3,tx); |
| 1702 | fjy3 = _mm_add_ps(fjy3,ty); |
| 1703 | fjz3 = _mm_add_ps(fjz3,tz); |
| 1704 | |
| 1705 | fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch; |
| 1706 | fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch; |
| 1707 | fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch; |
| 1708 | fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch; |
| 1709 | |
| 1710 | gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM3,fjptrB+DIM3,fjptrC+DIM3,fjptrD+DIM3, |
| 1711 | fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3); |
| 1712 | |
| 1713 | /* Inner loop uses 243 flops */ |
| 1714 | } |
| 1715 | |
| 1716 | /* End of innermost loop */ |
| 1717 | |
| 1718 | gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, |
| 1719 | f+i_coord_offset+DIM3,fshift+i_shift_offset); |
| 1720 | |
| 1721 | /* Increment number of inner iterations */ |
| 1722 | inneriter += j_index_end - j_index_start; |
| 1723 | |
| 1724 | /* Outer loop uses 18 flops */ |
| 1725 | } |
| 1726 | |
| 1727 | /* Increment number of outer iterations */ |
| 1728 | outeriter += nri; |
| 1729 | |
| 1730 | /* Update outer/inner flops */ |
| 1731 | |
| 1732 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243)(nrnb)->n[eNR_NBKERNEL_ELEC_W4W4_F] += outeriter*18 + inneriter *243; |
| 1733 | } |