src/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRF_VdwNone_GeomP1P1_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_VF_avx_256_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            None
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwNone_GeomP1P1_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  73     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  75     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  76     real             *charge;
  77     __m256d          dummy_mask,cutoff_mask;
  78     __m128           tmpmask0,tmpmask1;
  79     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  80     __m256d          one     = _mm256_set1_pd(1.0);
  81     __m256d          two     = _mm256_set1_pd(2.0);
  82     x                = xx[0];
  83     f                = ff[0];
  84
  85     nri              = nlist->nri;
  86     iinr             = nlist->iinr;
  87     jindex           = nlist->jindex;
  88     jjnr             = nlist->jjnr;
  89     shiftidx         = nlist->shift;
  90     gid              = nlist->gid;
  91     shiftvec         = fr->shift_vec[0];
  92     fshift           = fr->fshift[0];
  93     facel            = _mm256_set1_pd(fr->epsfac);
  94     charge           = mdatoms->chargeA;
  95     krf              = _mm256_set1_pd(fr->ic->k_rf);
  96     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
  97     crf              = _mm256_set1_pd(fr->ic->c_rf);
  98
  99     /* Avoid stupid compiler warnings */
 100     jnrA = jnrB = jnrC = jnrD = 0;
 101     j_coord_offsetA = 0;
 102     j_coord_offsetB = 0;
 103     j_coord_offsetC = 0;
 104     j_coord_offsetD = 0;
 105
 106     outeriter        = 0;
 107     inneriter        = 0;
 108
 109     for(iidx=0;iidx<4*DIM;iidx++)
 110     {
 111         scratch[iidx] = 0.0;
 112     }
 113
 114     /* Start outer loop over neighborlists */
 115     for(iidx=0; iidx<nri; iidx++)
 116     {
 117         /* Load shift vector for this list */
 118         i_shift_offset   = DIM*shiftidx[iidx];
 119
 120         /* Load limits for loop over neighbors */
 121         j_index_start    = jindex[iidx];
 122         j_index_end      = jindex[iidx+1];
 123
 124         /* Get outer coordinate index */
 125         inr              = iinr[iidx];
 126         i_coord_offset   = DIM*inr;
 127
 128         /* Load i particle coords and add shift vector */
 129         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 130
 131         fix0             = _mm256_setzero_pd();
 132         fiy0             = _mm256_setzero_pd();
 133         fiz0             = _mm256_setzero_pd();
 134
 135         /* Load parameters for i particles */
 136         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 137
 138         /* Reset potential sums */
 139         velecsum         = _mm256_setzero_pd();
 140
 141         /* Start inner kernel loop */
 142         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 143         {
 144
 145             /* Get j neighbor index, and coordinate index */
 146             jnrA             = jjnr[jidx];
 147             jnrB             = jjnr[jidx+1];
 148             jnrC             = jjnr[jidx+2];
 149             jnrD             = jjnr[jidx+3];
 150             j_coord_offsetA  = DIM*jnrA;
 151             j_coord_offsetB  = DIM*jnrB;
 152             j_coord_offsetC  = DIM*jnrC;
 153             j_coord_offsetD  = DIM*jnrD;
 154
 155             /* load j atom coordinates */
 156             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 157                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 158                                                  &jx0,&jy0,&jz0);
 159
 160             /* Calculate displacement vector */
 161             dx00             = _mm256_sub_pd(ix0,jx0);
 162             dy00             = _mm256_sub_pd(iy0,jy0);
 163             dz00             = _mm256_sub_pd(iz0,jz0);
 164
 165             /* Calculate squared distance and things based on it */
 166             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 167
 168             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 169
 170             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 171
 172             /* Load parameters for j particles */
 173             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 174                                                                  charge+jnrC+0,charge+jnrD+0);
 175
 176             /**************************
 177              * CALCULATE INTERACTIONS *
 178              **************************/
 179
 180             /* Compute parameters for interactions between i and j atoms */
 181             qq00             = _mm256_mul_pd(iq0,jq0);
 182
 183             /* REACTION-FIELD ELECTROSTATICS */
 184             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 185             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 186
 187             /* Update potential sum for this i atom from the interaction with this j atom. */
 188             velecsum         = _mm256_add_pd(velecsum,velec);
 189
 190             fscal            = felec;
 191
 192             /* Calculate temporary vectorial force */
 193             tx               = _mm256_mul_pd(fscal,dx00);
 194             ty               = _mm256_mul_pd(fscal,dy00);
 195             tz               = _mm256_mul_pd(fscal,dz00);
 196
 197             /* Update vectorial force */
 198             fix0             = _mm256_add_pd(fix0,tx);
 199             fiy0             = _mm256_add_pd(fiy0,ty);
 200             fiz0             = _mm256_add_pd(fiz0,tz);
 201
 202             fjptrA             = f+j_coord_offsetA;
 203             fjptrB             = f+j_coord_offsetB;
 204             fjptrC             = f+j_coord_offsetC;
 205             fjptrD             = f+j_coord_offsetD;
 206             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 207
 208             /* Inner loop uses 32 flops */
 209         }
 210
 211         if(jidx<j_index_end)
 212         {
 213
 214             /* Get j neighbor index, and coordinate index */
 215             jnrlistA         = jjnr[jidx];
 216             jnrlistB         = jjnr[jidx+1];
 217             jnrlistC         = jjnr[jidx+2];
 218             jnrlistD         = jjnr[jidx+3];
 219             /* Sign of each element will be negative for non-real atoms.
 220              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 221              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 222              */
 223             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 224
 225             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 226             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 227             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 228
 229             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 230             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 231             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 232             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 233             j_coord_offsetA  = DIM*jnrA;
 234             j_coord_offsetB  = DIM*jnrB;
 235             j_coord_offsetC  = DIM*jnrC;
 236             j_coord_offsetD  = DIM*jnrD;
 237
 238             /* load j atom coordinates */
 239             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 240                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 241                                                  &jx0,&jy0,&jz0);
 242
 243             /* Calculate displacement vector */
 244             dx00             = _mm256_sub_pd(ix0,jx0);
 245             dy00             = _mm256_sub_pd(iy0,jy0);
 246             dz00             = _mm256_sub_pd(iz0,jz0);
 247
 248             /* Calculate squared distance and things based on it */
 249             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 250
 251             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 252
 253             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 254
 255             /* Load parameters for j particles */
 256             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 257                                                                  charge+jnrC+0,charge+jnrD+0);
 258
 259             /**************************
 260              * CALCULATE INTERACTIONS *
 261              **************************/
 262
 263             /* Compute parameters for interactions between i and j atoms */
 264             qq00             = _mm256_mul_pd(iq0,jq0);
 265
 266             /* REACTION-FIELD ELECTROSTATICS */
 267             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 268             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 269
 270             /* Update potential sum for this i atom from the interaction with this j atom. */
 271             velec            = _mm256_andnot_pd(dummy_mask,velec);
 272             velecsum         = _mm256_add_pd(velecsum,velec);
 273
 274             fscal            = felec;
 275
 276             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 277
 278             /* Calculate temporary vectorial force */
 279             tx               = _mm256_mul_pd(fscal,dx00);
 280             ty               = _mm256_mul_pd(fscal,dy00);
 281             tz               = _mm256_mul_pd(fscal,dz00);
 282
 283             /* Update vectorial force */
 284             fix0             = _mm256_add_pd(fix0,tx);
 285             fiy0             = _mm256_add_pd(fiy0,ty);
 286             fiz0             = _mm256_add_pd(fiz0,tz);
 287
 288             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 289             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 290             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 291             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 292             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 293
 294             /* Inner loop uses 32 flops */
 295         }
 296
 297         /* End of innermost loop */
 298
 299         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 300                                                  f+i_coord_offset,fshift+i_shift_offset);
 301
 302         ggid                        = gid[iidx];
 303         /* Update potential energies */
 304         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 305
 306         /* Increment number of inner iterations */
 307         inneriter                  += j_index_end - j_index_start;
 308
 309         /* Outer loop uses 8 flops */
 310     }
 311
 312     /* Increment number of outer iterations */
 313     outeriter        += nri;
 314
 315     /* Update outer/inner flops */
 316
 317     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*32);
 318 }
 319 /*
 320  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_F_avx_256_double
 321  * Electrostatics interaction: ReactionField
 322  * VdW interaction:            None
 323  * Geometry:                   Particle-Particle
 324  * Calculate force/pot:        Force
 325  */
 326 void
 327 nb_kernel_ElecRF_VdwNone_GeomP1P1_F_avx_256_double
 328                     (t_nblist * gmx_restrict                nlist,
 329                      rvec * gmx_restrict                    xx,
 330                      rvec * gmx_restrict                    ff,
 331                      t_forcerec * gmx_restrict              fr,
 332                      t_mdatoms * gmx_restrict               mdatoms,
 333                      nb_kernel_data_t * gmx_restrict        kernel_data,
 334                      t_nrnb * gmx_restrict                  nrnb)
 335 {
 336     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 337      * just 0 for non-waters.
 338      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
 339      * jnr indices corresponding to data put in the four positions in the SIMD register.
 340      */
 341     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 342     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 343     int              jnrA,jnrB,jnrC,jnrD;
 344     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 345     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 346     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 347     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 348     real             rcutoff_scalar;
 349     real             *shiftvec,*fshift,*x,*f;
 350     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 351     real             scratch[4*DIM];
 352     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 353     real *           vdwioffsetptr0;
 354     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 355     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 356     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 357     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 358     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 359     real             *charge;
 360     __m256d          dummy_mask,cutoff_mask;
 361     __m128           tmpmask0,tmpmask1;
 362     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 363     __m256d          one     = _mm256_set1_pd(1.0);
 364     __m256d          two     = _mm256_set1_pd(2.0);
 365     x                = xx[0];
 366     f                = ff[0];
 367
 368     nri              = nlist->nri;
 369     iinr             = nlist->iinr;
 370     jindex           = nlist->jindex;
 371     jjnr             = nlist->jjnr;
 372     shiftidx         = nlist->shift;
 373     gid              = nlist->gid;
 374     shiftvec         = fr->shift_vec[0];
 375     fshift           = fr->fshift[0];
 376     facel            = _mm256_set1_pd(fr->epsfac);
 377     charge           = mdatoms->chargeA;
 378     krf              = _mm256_set1_pd(fr->ic->k_rf);
 379     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 380     crf              = _mm256_set1_pd(fr->ic->c_rf);
 381
 382     /* Avoid stupid compiler warnings */
 383     jnrA = jnrB = jnrC = jnrD = 0;
 384     j_coord_offsetA = 0;
 385     j_coord_offsetB = 0;
 386     j_coord_offsetC = 0;
 387     j_coord_offsetD = 0;
 388
 389     outeriter        = 0;
 390     inneriter        = 0;
 391
 392     for(iidx=0;iidx<4*DIM;iidx++)
 393     {
 394         scratch[iidx] = 0.0;
 395     }
 396
 397     /* Start outer loop over neighborlists */
 398     for(iidx=0; iidx<nri; iidx++)
 399     {
 400         /* Load shift vector for this list */
 401         i_shift_offset   = DIM*shiftidx[iidx];
 402
 403         /* Load limits for loop over neighbors */
 404         j_index_start    = jindex[iidx];
 405         j_index_end      = jindex[iidx+1];
 406
 407         /* Get outer coordinate index */
 408         inr              = iinr[iidx];
 409         i_coord_offset   = DIM*inr;
 410
 411         /* Load i particle coords and add shift vector */
 412         gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 413
 414         fix0             = _mm256_setzero_pd();
 415         fiy0             = _mm256_setzero_pd();
 416         fiz0             = _mm256_setzero_pd();
 417
 418         /* Load parameters for i particles */
 419         iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 420
 421         /* Start inner kernel loop */
 422         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 423         {
 424
 425             /* Get j neighbor index, and coordinate index */
 426             jnrA             = jjnr[jidx];
 427             jnrB             = jjnr[jidx+1];
 428             jnrC             = jjnr[jidx+2];
 429             jnrD             = jjnr[jidx+3];
 430             j_coord_offsetA  = DIM*jnrA;
 431             j_coord_offsetB  = DIM*jnrB;
 432             j_coord_offsetC  = DIM*jnrC;
 433             j_coord_offsetD  = DIM*jnrD;
 434
 435             /* load j atom coordinates */
 436             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 437                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 438                                                  &jx0,&jy0,&jz0);
 439
 440             /* Calculate displacement vector */
 441             dx00             = _mm256_sub_pd(ix0,jx0);
 442             dy00             = _mm256_sub_pd(iy0,jy0);
 443             dz00             = _mm256_sub_pd(iz0,jz0);
 444
 445             /* Calculate squared distance and things based on it */
 446             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 447
 448             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 449
 450             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 451
 452             /* Load parameters for j particles */
 453             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 454                                                                  charge+jnrC+0,charge+jnrD+0);
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             /* Compute parameters for interactions between i and j atoms */
 461             qq00             = _mm256_mul_pd(iq0,jq0);
 462
 463             /* REACTION-FIELD ELECTROSTATICS */
 464             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 465
 466             fscal            = felec;
 467
 468             /* Calculate temporary vectorial force */
 469             tx               = _mm256_mul_pd(fscal,dx00);
 470             ty               = _mm256_mul_pd(fscal,dy00);
 471             tz               = _mm256_mul_pd(fscal,dz00);
 472
 473             /* Update vectorial force */
 474             fix0             = _mm256_add_pd(fix0,tx);
 475             fiy0             = _mm256_add_pd(fiy0,ty);
 476             fiz0             = _mm256_add_pd(fiz0,tz);
 477
 478             fjptrA             = f+j_coord_offsetA;
 479             fjptrB             = f+j_coord_offsetB;
 480             fjptrC             = f+j_coord_offsetC;
 481             fjptrD             = f+j_coord_offsetD;
 482             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 483
 484             /* Inner loop uses 27 flops */
 485         }
 486
 487         if(jidx<j_index_end)
 488         {
 489
 490             /* Get j neighbor index, and coordinate index */
 491             jnrlistA         = jjnr[jidx];
 492             jnrlistB         = jjnr[jidx+1];
 493             jnrlistC         = jjnr[jidx+2];
 494             jnrlistD         = jjnr[jidx+3];
 495             /* Sign of each element will be negative for non-real atoms.
 496              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 497              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 498              */
 499             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 500
 501             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 502             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 503             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 504
 505             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 506             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 507             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 508             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 509             j_coord_offsetA  = DIM*jnrA;
 510             j_coord_offsetB  = DIM*jnrB;
 511             j_coord_offsetC  = DIM*jnrC;
 512             j_coord_offsetD  = DIM*jnrD;
 513
 514             /* load j atom coordinates */
 515             gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 516                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 517                                                  &jx0,&jy0,&jz0);
 518
 519             /* Calculate displacement vector */
 520             dx00             = _mm256_sub_pd(ix0,jx0);
 521             dy00             = _mm256_sub_pd(iy0,jy0);
 522             dz00             = _mm256_sub_pd(iz0,jz0);
 523
 524             /* Calculate squared distance and things based on it */
 525             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 526
 527             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 528
 529             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 530
 531             /* Load parameters for j particles */
 532             jq0              = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
 533                                                                  charge+jnrC+0,charge+jnrD+0);
 534
 535             /**************************
 536              * CALCULATE INTERACTIONS *
 537              **************************/
 538
 539             /* Compute parameters for interactions between i and j atoms */
 540             qq00             = _mm256_mul_pd(iq0,jq0);
 541
 542             /* REACTION-FIELD ELECTROSTATICS */
 543             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 544
 545             fscal            = felec;
 546
 547             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 548
 549             /* Calculate temporary vectorial force */
 550             tx               = _mm256_mul_pd(fscal,dx00);
 551             ty               = _mm256_mul_pd(fscal,dy00);
 552             tz               = _mm256_mul_pd(fscal,dz00);
 553
 554             /* Update vectorial force */
 555             fix0             = _mm256_add_pd(fix0,tx);
 556             fiy0             = _mm256_add_pd(fiy0,ty);
 557             fiz0             = _mm256_add_pd(fiz0,tz);
 558
 559             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 560             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 561             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 562             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 563             gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 564
 565             /* Inner loop uses 27 flops */
 566         }
 567
 568         /* End of innermost loop */
 569
 570         gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 571                                                  f+i_coord_offset,fshift+i_shift_offset);
 572
 573         /* Increment number of inner iterations */
 574         inneriter                  += j_index_end - j_index_start;
 575
 576         /* Outer loop uses 7 flops */
 577     }
 578
 579     /* Increment number of outer iterations */
 580     outeriter        += nri;
 581
 582     /* Update outer/inner flops */
 583
 584     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*27);
 585 }