src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_avx_128_fma_single.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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,
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_128_fma_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_single
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  91     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  93     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     int              nvdwtype;
 106     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 107     int              *vdwtype;
 108     real             *vdwparam;
 109     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 110     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 111     __m128           dummy_mask,cutoff_mask;
 112     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 113     __m128           one     = _mm_set1_ps(1.0);
 114     __m128           two     = _mm_set1_ps(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm_set1_ps(fr->ic->epsfac);
 127     charge           = mdatoms->chargeA;
 128     krf              = _mm_set1_ps(fr->ic->k_rf);
 129     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 130     crf              = _mm_set1_ps(fr->ic->c_rf);
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     /* Setup water-specific parameters */
 136     inr              = nlist->iinr[0];
 137     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 138     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 139     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 140     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 141
 142     jq0              = _mm_set1_ps(charge[inr+0]);
 143     jq1              = _mm_set1_ps(charge[inr+1]);
 144     jq2              = _mm_set1_ps(charge[inr+2]);
 145     vdwjidx0A        = 2*vdwtype[inr+0];
 146     qq00             = _mm_mul_ps(iq0,jq0);
 147     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 148     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 149     qq01             = _mm_mul_ps(iq0,jq1);
 150     qq02             = _mm_mul_ps(iq0,jq2);
 151     qq10             = _mm_mul_ps(iq1,jq0);
 152     qq11             = _mm_mul_ps(iq1,jq1);
 153     qq12             = _mm_mul_ps(iq1,jq2);
 154     qq20             = _mm_mul_ps(iq2,jq0);
 155     qq21             = _mm_mul_ps(iq2,jq1);
 156     qq22             = _mm_mul_ps(iq2,jq2);
 157
 158     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 159     rcutoff_scalar   = fr->ic->rcoulomb;
 160     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 161     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 162
 163     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 164     rvdw             = _mm_set1_ps(fr->ic->rvdw);
 165
 166     /* Avoid stupid compiler warnings */
 167     jnrA = jnrB = jnrC = jnrD = 0;
 168     j_coord_offsetA = 0;
 169     j_coord_offsetB = 0;
 170     j_coord_offsetC = 0;
 171     j_coord_offsetD = 0;
 172
 173     outeriter        = 0;
 174     inneriter        = 0;
 175
 176     for(iidx=0;iidx<4*DIM;iidx++)
 177     {
 178         scratch[iidx] = 0.0;
 179     }
 180
 181     /* Start outer loop over neighborlists */
 182     for(iidx=0; iidx<nri; iidx++)
 183     {
 184         /* Load shift vector for this list */
 185         i_shift_offset   = DIM*shiftidx[iidx];
 186
 187         /* Load limits for loop over neighbors */
 188         j_index_start    = jindex[iidx];
 189         j_index_end      = jindex[iidx+1];
 190
 191         /* Get outer coordinate index */
 192         inr              = iinr[iidx];
 193         i_coord_offset   = DIM*inr;
 194
 195         /* Load i particle coords and add shift vector */
 196         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 197                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 198
 199         fix0             = _mm_setzero_ps();
 200         fiy0             = _mm_setzero_ps();
 201         fiz0             = _mm_setzero_ps();
 202         fix1             = _mm_setzero_ps();
 203         fiy1             = _mm_setzero_ps();
 204         fiz1             = _mm_setzero_ps();
 205         fix2             = _mm_setzero_ps();
 206         fiy2             = _mm_setzero_ps();
 207         fiz2             = _mm_setzero_ps();
 208
 209         /* Reset potential sums */
 210         velecsum         = _mm_setzero_ps();
 211         vvdwsum          = _mm_setzero_ps();
 212
 213         /* Start inner kernel loop */
 214         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 215         {
 216
 217             /* Get j neighbor index, and coordinate index */
 218             jnrA             = jjnr[jidx];
 219             jnrB             = jjnr[jidx+1];
 220             jnrC             = jjnr[jidx+2];
 221             jnrD             = jjnr[jidx+3];
 222             j_coord_offsetA  = DIM*jnrA;
 223             j_coord_offsetB  = DIM*jnrB;
 224             j_coord_offsetC  = DIM*jnrC;
 225             j_coord_offsetD  = DIM*jnrD;
 226
 227             /* load j atom coordinates */
 228             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 229                                               x+j_coord_offsetC,x+j_coord_offsetD,
 230                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _mm_sub_ps(ix0,jx0);
 234             dy00             = _mm_sub_ps(iy0,jy0);
 235             dz00             = _mm_sub_ps(iz0,jz0);
 236             dx01             = _mm_sub_ps(ix0,jx1);
 237             dy01             = _mm_sub_ps(iy0,jy1);
 238             dz01             = _mm_sub_ps(iz0,jz1);
 239             dx02             = _mm_sub_ps(ix0,jx2);
 240             dy02             = _mm_sub_ps(iy0,jy2);
 241             dz02             = _mm_sub_ps(iz0,jz2);
 242             dx10             = _mm_sub_ps(ix1,jx0);
 243             dy10             = _mm_sub_ps(iy1,jy0);
 244             dz10             = _mm_sub_ps(iz1,jz0);
 245             dx11             = _mm_sub_ps(ix1,jx1);
 246             dy11             = _mm_sub_ps(iy1,jy1);
 247             dz11             = _mm_sub_ps(iz1,jz1);
 248             dx12             = _mm_sub_ps(ix1,jx2);
 249             dy12             = _mm_sub_ps(iy1,jy2);
 250             dz12             = _mm_sub_ps(iz1,jz2);
 251             dx20             = _mm_sub_ps(ix2,jx0);
 252             dy20             = _mm_sub_ps(iy2,jy0);
 253             dz20             = _mm_sub_ps(iz2,jz0);
 254             dx21             = _mm_sub_ps(ix2,jx1);
 255             dy21             = _mm_sub_ps(iy2,jy1);
 256             dz21             = _mm_sub_ps(iz2,jz1);
 257             dx22             = _mm_sub_ps(ix2,jx2);
 258             dy22             = _mm_sub_ps(iy2,jy2);
 259             dz22             = _mm_sub_ps(iz2,jz2);
 260
 261             /* Calculate squared distance and things based on it */
 262             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 263             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 264             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 265             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 266             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 267             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 268             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 269             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 270             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 271
 272             rinv00           = avx128fma_invsqrt_f(rsq00);
 273             rinv01           = avx128fma_invsqrt_f(rsq01);
 274             rinv02           = avx128fma_invsqrt_f(rsq02);
 275             rinv10           = avx128fma_invsqrt_f(rsq10);
 276             rinv11           = avx128fma_invsqrt_f(rsq11);
 277             rinv12           = avx128fma_invsqrt_f(rsq12);
 278             rinv20           = avx128fma_invsqrt_f(rsq20);
 279             rinv21           = avx128fma_invsqrt_f(rsq21);
 280             rinv22           = avx128fma_invsqrt_f(rsq22);
 281
 282             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 283             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 284             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 285             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 286             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 287             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 288             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 289             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 290             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 291
 292             fjx0             = _mm_setzero_ps();
 293             fjy0             = _mm_setzero_ps();
 294             fjz0             = _mm_setzero_ps();
 295             fjx1             = _mm_setzero_ps();
 296             fjy1             = _mm_setzero_ps();
 297             fjz1             = _mm_setzero_ps();
 298             fjx2             = _mm_setzero_ps();
 299             fjy2             = _mm_setzero_ps();
 300             fjz2             = _mm_setzero_ps();
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             if (gmx_mm_any_lt(rsq00,rcutoff2))
 307             {
 308
 309             /* REACTION-FIELD ELECTROSTATICS */
 310             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 311             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 312
 313             /* LENNARD-JONES DISPERSION/REPULSION */
 314
 315             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 316             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 317             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 318             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 319                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 320             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 321
 322             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 323
 324             /* Update potential sum for this i atom from the interaction with this j atom. */
 325             velec            = _mm_and_ps(velec,cutoff_mask);
 326             velecsum         = _mm_add_ps(velecsum,velec);
 327             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 328             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 329
 330             fscal            = _mm_add_ps(felec,fvdw);
 331
 332             fscal            = _mm_and_ps(fscal,cutoff_mask);
 333
 334              /* Update vectorial force */
 335             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 336             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 337             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 338
 339             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 340             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 341             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 342
 343             }
 344
 345             /**************************
 346              * CALCULATE INTERACTIONS *
 347              **************************/
 348
 349             if (gmx_mm_any_lt(rsq01,rcutoff2))
 350             {
 351
 352             /* REACTION-FIELD ELECTROSTATICS */
 353             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 354             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 355
 356             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 357
 358             /* Update potential sum for this i atom from the interaction with this j atom. */
 359             velec            = _mm_and_ps(velec,cutoff_mask);
 360             velecsum         = _mm_add_ps(velecsum,velec);
 361
 362             fscal            = felec;
 363
 364             fscal            = _mm_and_ps(fscal,cutoff_mask);
 365
 366              /* Update vectorial force */
 367             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 368             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 369             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 370
 371             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 372             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 373             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 374
 375             }
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             if (gmx_mm_any_lt(rsq02,rcutoff2))
 382             {
 383
 384             /* REACTION-FIELD ELECTROSTATICS */
 385             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 386             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 387
 388             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velec            = _mm_and_ps(velec,cutoff_mask);
 392             velecsum         = _mm_add_ps(velecsum,velec);
 393
 394             fscal            = felec;
 395
 396             fscal            = _mm_and_ps(fscal,cutoff_mask);
 397
 398              /* Update vectorial force */
 399             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 400             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 401             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 402
 403             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 404             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 405             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 406
 407             }
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             if (gmx_mm_any_lt(rsq10,rcutoff2))
 414             {
 415
 416             /* REACTION-FIELD ELECTROSTATICS */
 417             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 418             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 419
 420             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velec            = _mm_and_ps(velec,cutoff_mask);
 424             velecsum         = _mm_add_ps(velecsum,velec);
 425
 426             fscal            = felec;
 427
 428             fscal            = _mm_and_ps(fscal,cutoff_mask);
 429
 430              /* Update vectorial force */
 431             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 432             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 433             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 434
 435             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 436             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 437             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 438
 439             }
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             if (gmx_mm_any_lt(rsq11,rcutoff2))
 446             {
 447
 448             /* REACTION-FIELD ELECTROSTATICS */
 449             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 450             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 451
 452             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 453
 454             /* Update potential sum for this i atom from the interaction with this j atom. */
 455             velec            = _mm_and_ps(velec,cutoff_mask);
 456             velecsum         = _mm_add_ps(velecsum,velec);
 457
 458             fscal            = felec;
 459
 460             fscal            = _mm_and_ps(fscal,cutoff_mask);
 461
 462              /* Update vectorial force */
 463             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 464             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 465             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 466
 467             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 468             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 469             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 470
 471             }
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             if (gmx_mm_any_lt(rsq12,rcutoff2))
 478             {
 479
 480             /* REACTION-FIELD ELECTROSTATICS */
 481             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 482             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 483
 484             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 485
 486             /* Update potential sum for this i atom from the interaction with this j atom. */
 487             velec            = _mm_and_ps(velec,cutoff_mask);
 488             velecsum         = _mm_add_ps(velecsum,velec);
 489
 490             fscal            = felec;
 491
 492             fscal            = _mm_and_ps(fscal,cutoff_mask);
 493
 494              /* Update vectorial force */
 495             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 496             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 497             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 498
 499             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 500             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 501             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 502
 503             }
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             if (gmx_mm_any_lt(rsq20,rcutoff2))
 510             {
 511
 512             /* REACTION-FIELD ELECTROSTATICS */
 513             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 514             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 515
 516             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 517
 518             /* Update potential sum for this i atom from the interaction with this j atom. */
 519             velec            = _mm_and_ps(velec,cutoff_mask);
 520             velecsum         = _mm_add_ps(velecsum,velec);
 521
 522             fscal            = felec;
 523
 524             fscal            = _mm_and_ps(fscal,cutoff_mask);
 525
 526              /* Update vectorial force */
 527             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 528             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 529             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 530
 531             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 532             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 533             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 534
 535             }
 536
 537             /**************************
 538              * CALCULATE INTERACTIONS *
 539              **************************/
 540
 541             if (gmx_mm_any_lt(rsq21,rcutoff2))
 542             {
 543
 544             /* REACTION-FIELD ELECTROSTATICS */
 545             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 546             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 547
 548             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 549
 550             /* Update potential sum for this i atom from the interaction with this j atom. */
 551             velec            = _mm_and_ps(velec,cutoff_mask);
 552             velecsum         = _mm_add_ps(velecsum,velec);
 553
 554             fscal            = felec;
 555
 556             fscal            = _mm_and_ps(fscal,cutoff_mask);
 557
 558              /* Update vectorial force */
 559             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 560             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 561             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 562
 563             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 564             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 565             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 566
 567             }
 568
 569             /**************************
 570              * CALCULATE INTERACTIONS *
 571              **************************/
 572
 573             if (gmx_mm_any_lt(rsq22,rcutoff2))
 574             {
 575
 576             /* REACTION-FIELD ELECTROSTATICS */
 577             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 578             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 579
 580             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 581
 582             /* Update potential sum for this i atom from the interaction with this j atom. */
 583             velec            = _mm_and_ps(velec,cutoff_mask);
 584             velecsum         = _mm_add_ps(velecsum,velec);
 585
 586             fscal            = felec;
 587
 588             fscal            = _mm_and_ps(fscal,cutoff_mask);
 589
 590              /* Update vectorial force */
 591             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 592             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 593             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 594
 595             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 596             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 597             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 598
 599             }
 600
 601             fjptrA             = f+j_coord_offsetA;
 602             fjptrB             = f+j_coord_offsetB;
 603             fjptrC             = f+j_coord_offsetC;
 604             fjptrD             = f+j_coord_offsetD;
 605
 606             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 607                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 608
 609             /* Inner loop uses 369 flops */
 610         }
 611
 612         if(jidx<j_index_end)
 613         {
 614
 615             /* Get j neighbor index, and coordinate index */
 616             jnrlistA         = jjnr[jidx];
 617             jnrlistB         = jjnr[jidx+1];
 618             jnrlistC         = jjnr[jidx+2];
 619             jnrlistD         = jjnr[jidx+3];
 620             /* Sign of each element will be negative for non-real atoms.
 621              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 622              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 623              */
 624             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 625             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 626             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 627             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 628             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 629             j_coord_offsetA  = DIM*jnrA;
 630             j_coord_offsetB  = DIM*jnrB;
 631             j_coord_offsetC  = DIM*jnrC;
 632             j_coord_offsetD  = DIM*jnrD;
 633
 634             /* load j atom coordinates */
 635             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 636                                               x+j_coord_offsetC,x+j_coord_offsetD,
 637                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 638
 639             /* Calculate displacement vector */
 640             dx00             = _mm_sub_ps(ix0,jx0);
 641             dy00             = _mm_sub_ps(iy0,jy0);
 642             dz00             = _mm_sub_ps(iz0,jz0);
 643             dx01             = _mm_sub_ps(ix0,jx1);
 644             dy01             = _mm_sub_ps(iy0,jy1);
 645             dz01             = _mm_sub_ps(iz0,jz1);
 646             dx02             = _mm_sub_ps(ix0,jx2);
 647             dy02             = _mm_sub_ps(iy0,jy2);
 648             dz02             = _mm_sub_ps(iz0,jz2);
 649             dx10             = _mm_sub_ps(ix1,jx0);
 650             dy10             = _mm_sub_ps(iy1,jy0);
 651             dz10             = _mm_sub_ps(iz1,jz0);
 652             dx11             = _mm_sub_ps(ix1,jx1);
 653             dy11             = _mm_sub_ps(iy1,jy1);
 654             dz11             = _mm_sub_ps(iz1,jz1);
 655             dx12             = _mm_sub_ps(ix1,jx2);
 656             dy12             = _mm_sub_ps(iy1,jy2);
 657             dz12             = _mm_sub_ps(iz1,jz2);
 658             dx20             = _mm_sub_ps(ix2,jx0);
 659             dy20             = _mm_sub_ps(iy2,jy0);
 660             dz20             = _mm_sub_ps(iz2,jz0);
 661             dx21             = _mm_sub_ps(ix2,jx1);
 662             dy21             = _mm_sub_ps(iy2,jy1);
 663             dz21             = _mm_sub_ps(iz2,jz1);
 664             dx22             = _mm_sub_ps(ix2,jx2);
 665             dy22             = _mm_sub_ps(iy2,jy2);
 666             dz22             = _mm_sub_ps(iz2,jz2);
 667
 668             /* Calculate squared distance and things based on it */
 669             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 670             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 671             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 672             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 673             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 674             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 675             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 676             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 677             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 678
 679             rinv00           = avx128fma_invsqrt_f(rsq00);
 680             rinv01           = avx128fma_invsqrt_f(rsq01);
 681             rinv02           = avx128fma_invsqrt_f(rsq02);
 682             rinv10           = avx128fma_invsqrt_f(rsq10);
 683             rinv11           = avx128fma_invsqrt_f(rsq11);
 684             rinv12           = avx128fma_invsqrt_f(rsq12);
 685             rinv20           = avx128fma_invsqrt_f(rsq20);
 686             rinv21           = avx128fma_invsqrt_f(rsq21);
 687             rinv22           = avx128fma_invsqrt_f(rsq22);
 688
 689             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 690             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 691             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 692             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 693             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 694             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 695             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 696             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 697             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 698
 699             fjx0             = _mm_setzero_ps();
 700             fjy0             = _mm_setzero_ps();
 701             fjz0             = _mm_setzero_ps();
 702             fjx1             = _mm_setzero_ps();
 703             fjy1             = _mm_setzero_ps();
 704             fjz1             = _mm_setzero_ps();
 705             fjx2             = _mm_setzero_ps();
 706             fjy2             = _mm_setzero_ps();
 707             fjz2             = _mm_setzero_ps();
 708
 709             /**************************
 710              * CALCULATE INTERACTIONS *
 711              **************************/
 712
 713             if (gmx_mm_any_lt(rsq00,rcutoff2))
 714             {
 715
 716             /* REACTION-FIELD ELECTROSTATICS */
 717             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 718             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 719
 720             /* LENNARD-JONES DISPERSION/REPULSION */
 721
 722             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 723             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 724             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 725             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 726                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 727             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 728
 729             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 730
 731             /* Update potential sum for this i atom from the interaction with this j atom. */
 732             velec            = _mm_and_ps(velec,cutoff_mask);
 733             velec            = _mm_andnot_ps(dummy_mask,velec);
 734             velecsum         = _mm_add_ps(velecsum,velec);
 735             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 736             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 737             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 738
 739             fscal            = _mm_add_ps(felec,fvdw);
 740
 741             fscal            = _mm_and_ps(fscal,cutoff_mask);
 742
 743             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 744
 745              /* Update vectorial force */
 746             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 747             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 748             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 749
 750             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 751             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 752             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 753
 754             }
 755
 756             /**************************
 757              * CALCULATE INTERACTIONS *
 758              **************************/
 759
 760             if (gmx_mm_any_lt(rsq01,rcutoff2))
 761             {
 762
 763             /* REACTION-FIELD ELECTROSTATICS */
 764             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 765             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 766
 767             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 768
 769             /* Update potential sum for this i atom from the interaction with this j atom. */
 770             velec            = _mm_and_ps(velec,cutoff_mask);
 771             velec            = _mm_andnot_ps(dummy_mask,velec);
 772             velecsum         = _mm_add_ps(velecsum,velec);
 773
 774             fscal            = felec;
 775
 776             fscal            = _mm_and_ps(fscal,cutoff_mask);
 777
 778             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 779
 780              /* Update vectorial force */
 781             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 782             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 783             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 784
 785             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 786             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 787             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 788
 789             }
 790
 791             /**************************
 792              * CALCULATE INTERACTIONS *
 793              **************************/
 794
 795             if (gmx_mm_any_lt(rsq02,rcutoff2))
 796             {
 797
 798             /* REACTION-FIELD ELECTROSTATICS */
 799             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 800             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 801
 802             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 803
 804             /* Update potential sum for this i atom from the interaction with this j atom. */
 805             velec            = _mm_and_ps(velec,cutoff_mask);
 806             velec            = _mm_andnot_ps(dummy_mask,velec);
 807             velecsum         = _mm_add_ps(velecsum,velec);
 808
 809             fscal            = felec;
 810
 811             fscal            = _mm_and_ps(fscal,cutoff_mask);
 812
 813             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 814
 815              /* Update vectorial force */
 816             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 817             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 818             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 819
 820             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 821             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 822             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 823
 824             }
 825
 826             /**************************
 827              * CALCULATE INTERACTIONS *
 828              **************************/
 829
 830             if (gmx_mm_any_lt(rsq10,rcutoff2))
 831             {
 832
 833             /* REACTION-FIELD ELECTROSTATICS */
 834             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 835             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 836
 837             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 838
 839             /* Update potential sum for this i atom from the interaction with this j atom. */
 840             velec            = _mm_and_ps(velec,cutoff_mask);
 841             velec            = _mm_andnot_ps(dummy_mask,velec);
 842             velecsum         = _mm_add_ps(velecsum,velec);
 843
 844             fscal            = felec;
 845
 846             fscal            = _mm_and_ps(fscal,cutoff_mask);
 847
 848             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 849
 850              /* Update vectorial force */
 851             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 852             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 853             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 854
 855             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 856             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 857             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 858
 859             }
 860
 861             /**************************
 862              * CALCULATE INTERACTIONS *
 863              **************************/
 864
 865             if (gmx_mm_any_lt(rsq11,rcutoff2))
 866             {
 867
 868             /* REACTION-FIELD ELECTROSTATICS */
 869             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 870             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 871
 872             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 873
 874             /* Update potential sum for this i atom from the interaction with this j atom. */
 875             velec            = _mm_and_ps(velec,cutoff_mask);
 876             velec            = _mm_andnot_ps(dummy_mask,velec);
 877             velecsum         = _mm_add_ps(velecsum,velec);
 878
 879             fscal            = felec;
 880
 881             fscal            = _mm_and_ps(fscal,cutoff_mask);
 882
 883             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 884
 885              /* Update vectorial force */
 886             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 887             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 888             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 889
 890             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 891             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 892             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 893
 894             }
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             if (gmx_mm_any_lt(rsq12,rcutoff2))
 901             {
 902
 903             /* REACTION-FIELD ELECTROSTATICS */
 904             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 905             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 906
 907             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 908
 909             /* Update potential sum for this i atom from the interaction with this j atom. */
 910             velec            = _mm_and_ps(velec,cutoff_mask);
 911             velec            = _mm_andnot_ps(dummy_mask,velec);
 912             velecsum         = _mm_add_ps(velecsum,velec);
 913
 914             fscal            = felec;
 915
 916             fscal            = _mm_and_ps(fscal,cutoff_mask);
 917
 918             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 919
 920              /* Update vectorial force */
 921             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 922             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 923             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 924
 925             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 926             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 927             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 928
 929             }
 930
 931             /**************************
 932              * CALCULATE INTERACTIONS *
 933              **************************/
 934
 935             if (gmx_mm_any_lt(rsq20,rcutoff2))
 936             {
 937
 938             /* REACTION-FIELD ELECTROSTATICS */
 939             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 940             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 941
 942             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 943
 944             /* Update potential sum for this i atom from the interaction with this j atom. */
 945             velec            = _mm_and_ps(velec,cutoff_mask);
 946             velec            = _mm_andnot_ps(dummy_mask,velec);
 947             velecsum         = _mm_add_ps(velecsum,velec);
 948
 949             fscal            = felec;
 950
 951             fscal            = _mm_and_ps(fscal,cutoff_mask);
 952
 953             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 954
 955              /* Update vectorial force */
 956             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 957             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 958             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 959
 960             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 961             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 962             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 963
 964             }
 965
 966             /**************************
 967              * CALCULATE INTERACTIONS *
 968              **************************/
 969
 970             if (gmx_mm_any_lt(rsq21,rcutoff2))
 971             {
 972
 973             /* REACTION-FIELD ELECTROSTATICS */
 974             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 975             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 976
 977             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 978
 979             /* Update potential sum for this i atom from the interaction with this j atom. */
 980             velec            = _mm_and_ps(velec,cutoff_mask);
 981             velec            = _mm_andnot_ps(dummy_mask,velec);
 982             velecsum         = _mm_add_ps(velecsum,velec);
 983
 984             fscal            = felec;
 985
 986             fscal            = _mm_and_ps(fscal,cutoff_mask);
 987
 988             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 989
 990              /* Update vectorial force */
 991             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 992             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 993             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 994
 995             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 996             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 997             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 998
 999             }
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             if (gmx_mm_any_lt(rsq22,rcutoff2))
1006             {
1007
1008             /* REACTION-FIELD ELECTROSTATICS */
1009             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1010             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1011
1012             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1013
1014             /* Update potential sum for this i atom from the interaction with this j atom. */
1015             velec            = _mm_and_ps(velec,cutoff_mask);
1016             velec            = _mm_andnot_ps(dummy_mask,velec);
1017             velecsum         = _mm_add_ps(velecsum,velec);
1018
1019             fscal            = felec;
1020
1021             fscal            = _mm_and_ps(fscal,cutoff_mask);
1022
1023             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1024
1025              /* Update vectorial force */
1026             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1027             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1028             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1029
1030             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1031             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1032             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1033
1034             }
1035
1036             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1037             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1038             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1039             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1040
1041             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1042                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1043
1044             /* Inner loop uses 369 flops */
1045         }
1046
1047         /* End of innermost loop */
1048
1049         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1050                                               f+i_coord_offset,fshift+i_shift_offset);
1051
1052         ggid                        = gid[iidx];
1053         /* Update potential energies */
1054         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1055         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1056
1057         /* Increment number of inner iterations */
1058         inneriter                  += j_index_end - j_index_start;
1059
1060         /* Outer loop uses 20 flops */
1061     }
1062
1063     /* Increment number of outer iterations */
1064     outeriter        += nri;
1065
1066     /* Update outer/inner flops */
1067
1068     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*369);
1069 }
1070 /*
1071  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_single
1072  * Electrostatics interaction: ReactionField
1073  * VdW interaction:            LennardJones
1074  * Geometry:                   Water3-Water3
1075  * Calculate force/pot:        Force
1076  */
1077 void
1078 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_single
1079                     (t_nblist                    * gmx_restrict       nlist,
1080                      rvec                        * gmx_restrict          xx,
1081                      rvec                        * gmx_restrict          ff,
1082                      struct t_forcerec           * gmx_restrict          fr,
1083                      t_mdatoms                   * gmx_restrict     mdatoms,
1084                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1085                      t_nrnb                      * gmx_restrict        nrnb)
1086 {
1087     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1088      * just 0 for non-waters.
1089      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1090      * jnr indices corresponding to data put in the four positions in the SIMD register.
1091      */
1092     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1093     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1094     int              jnrA,jnrB,jnrC,jnrD;
1095     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1096     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1097     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1098     real             rcutoff_scalar;
1099     real             *shiftvec,*fshift,*x,*f;
1100     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1101     real             scratch[4*DIM];
1102     __m128           fscal,rcutoff,rcutoff2,jidxall;
1103     int              vdwioffset0;
1104     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1105     int              vdwioffset1;
1106     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1107     int              vdwioffset2;
1108     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1109     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1110     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1111     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1112     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1113     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1114     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1115     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1116     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1117     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1118     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1119     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1120     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1121     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1122     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1123     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1124     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1125     real             *charge;
1126     int              nvdwtype;
1127     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1128     int              *vdwtype;
1129     real             *vdwparam;
1130     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1131     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1132     __m128           dummy_mask,cutoff_mask;
1133     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1134     __m128           one     = _mm_set1_ps(1.0);
1135     __m128           two     = _mm_set1_ps(2.0);
1136     x                = xx[0];
1137     f                = ff[0];
1138
1139     nri              = nlist->nri;
1140     iinr             = nlist->iinr;
1141     jindex           = nlist->jindex;
1142     jjnr             = nlist->jjnr;
1143     shiftidx         = nlist->shift;
1144     gid              = nlist->gid;
1145     shiftvec         = fr->shift_vec[0];
1146     fshift           = fr->fshift[0];
1147     facel            = _mm_set1_ps(fr->ic->epsfac);
1148     charge           = mdatoms->chargeA;
1149     krf              = _mm_set1_ps(fr->ic->k_rf);
1150     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1151     crf              = _mm_set1_ps(fr->ic->c_rf);
1152     nvdwtype         = fr->ntype;
1153     vdwparam         = fr->nbfp;
1154     vdwtype          = mdatoms->typeA;
1155
1156     /* Setup water-specific parameters */
1157     inr              = nlist->iinr[0];
1158     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1159     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1160     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1161     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1162
1163     jq0              = _mm_set1_ps(charge[inr+0]);
1164     jq1              = _mm_set1_ps(charge[inr+1]);
1165     jq2              = _mm_set1_ps(charge[inr+2]);
1166     vdwjidx0A        = 2*vdwtype[inr+0];
1167     qq00             = _mm_mul_ps(iq0,jq0);
1168     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1169     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1170     qq01             = _mm_mul_ps(iq0,jq1);
1171     qq02             = _mm_mul_ps(iq0,jq2);
1172     qq10             = _mm_mul_ps(iq1,jq0);
1173     qq11             = _mm_mul_ps(iq1,jq1);
1174     qq12             = _mm_mul_ps(iq1,jq2);
1175     qq20             = _mm_mul_ps(iq2,jq0);
1176     qq21             = _mm_mul_ps(iq2,jq1);
1177     qq22             = _mm_mul_ps(iq2,jq2);
1178
1179     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1180     rcutoff_scalar   = fr->ic->rcoulomb;
1181     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1182     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1183
1184     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
1185     rvdw             = _mm_set1_ps(fr->ic->rvdw);
1186
1187     /* Avoid stupid compiler warnings */
1188     jnrA = jnrB = jnrC = jnrD = 0;
1189     j_coord_offsetA = 0;
1190     j_coord_offsetB = 0;
1191     j_coord_offsetC = 0;
1192     j_coord_offsetD = 0;
1193
1194     outeriter        = 0;
1195     inneriter        = 0;
1196
1197     for(iidx=0;iidx<4*DIM;iidx++)
1198     {
1199         scratch[iidx] = 0.0;
1200     }
1201
1202     /* Start outer loop over neighborlists */
1203     for(iidx=0; iidx<nri; iidx++)
1204     {
1205         /* Load shift vector for this list */
1206         i_shift_offset   = DIM*shiftidx[iidx];
1207
1208         /* Load limits for loop over neighbors */
1209         j_index_start    = jindex[iidx];
1210         j_index_end      = jindex[iidx+1];
1211
1212         /* Get outer coordinate index */
1213         inr              = iinr[iidx];
1214         i_coord_offset   = DIM*inr;
1215
1216         /* Load i particle coords and add shift vector */
1217         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1218                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1219
1220         fix0             = _mm_setzero_ps();
1221         fiy0             = _mm_setzero_ps();
1222         fiz0             = _mm_setzero_ps();
1223         fix1             = _mm_setzero_ps();
1224         fiy1             = _mm_setzero_ps();
1225         fiz1             = _mm_setzero_ps();
1226         fix2             = _mm_setzero_ps();
1227         fiy2             = _mm_setzero_ps();
1228         fiz2             = _mm_setzero_ps();
1229
1230         /* Start inner kernel loop */
1231         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1232         {
1233
1234             /* Get j neighbor index, and coordinate index */
1235             jnrA             = jjnr[jidx];
1236             jnrB             = jjnr[jidx+1];
1237             jnrC             = jjnr[jidx+2];
1238             jnrD             = jjnr[jidx+3];
1239             j_coord_offsetA  = DIM*jnrA;
1240             j_coord_offsetB  = DIM*jnrB;
1241             j_coord_offsetC  = DIM*jnrC;
1242             j_coord_offsetD  = DIM*jnrD;
1243
1244             /* load j atom coordinates */
1245             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1246                                               x+j_coord_offsetC,x+j_coord_offsetD,
1247                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1248
1249             /* Calculate displacement vector */
1250             dx00             = _mm_sub_ps(ix0,jx0);
1251             dy00             = _mm_sub_ps(iy0,jy0);
1252             dz00             = _mm_sub_ps(iz0,jz0);
1253             dx01             = _mm_sub_ps(ix0,jx1);
1254             dy01             = _mm_sub_ps(iy0,jy1);
1255             dz01             = _mm_sub_ps(iz0,jz1);
1256             dx02             = _mm_sub_ps(ix0,jx2);
1257             dy02             = _mm_sub_ps(iy0,jy2);
1258             dz02             = _mm_sub_ps(iz0,jz2);
1259             dx10             = _mm_sub_ps(ix1,jx0);
1260             dy10             = _mm_sub_ps(iy1,jy0);
1261             dz10             = _mm_sub_ps(iz1,jz0);
1262             dx11             = _mm_sub_ps(ix1,jx1);
1263             dy11             = _mm_sub_ps(iy1,jy1);
1264             dz11             = _mm_sub_ps(iz1,jz1);
1265             dx12             = _mm_sub_ps(ix1,jx2);
1266             dy12             = _mm_sub_ps(iy1,jy2);
1267             dz12             = _mm_sub_ps(iz1,jz2);
1268             dx20             = _mm_sub_ps(ix2,jx0);
1269             dy20             = _mm_sub_ps(iy2,jy0);
1270             dz20             = _mm_sub_ps(iz2,jz0);
1271             dx21             = _mm_sub_ps(ix2,jx1);
1272             dy21             = _mm_sub_ps(iy2,jy1);
1273             dz21             = _mm_sub_ps(iz2,jz1);
1274             dx22             = _mm_sub_ps(ix2,jx2);
1275             dy22             = _mm_sub_ps(iy2,jy2);
1276             dz22             = _mm_sub_ps(iz2,jz2);
1277
1278             /* Calculate squared distance and things based on it */
1279             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1280             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1281             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1282             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1283             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1284             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1285             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1286             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1287             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1288
1289             rinv00           = avx128fma_invsqrt_f(rsq00);
1290             rinv01           = avx128fma_invsqrt_f(rsq01);
1291             rinv02           = avx128fma_invsqrt_f(rsq02);
1292             rinv10           = avx128fma_invsqrt_f(rsq10);
1293             rinv11           = avx128fma_invsqrt_f(rsq11);
1294             rinv12           = avx128fma_invsqrt_f(rsq12);
1295             rinv20           = avx128fma_invsqrt_f(rsq20);
1296             rinv21           = avx128fma_invsqrt_f(rsq21);
1297             rinv22           = avx128fma_invsqrt_f(rsq22);
1298
1299             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1300             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1301             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1302             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1303             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1304             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1305             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1306             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1307             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1308
1309             fjx0             = _mm_setzero_ps();
1310             fjy0             = _mm_setzero_ps();
1311             fjz0             = _mm_setzero_ps();
1312             fjx1             = _mm_setzero_ps();
1313             fjy1             = _mm_setzero_ps();
1314             fjz1             = _mm_setzero_ps();
1315             fjx2             = _mm_setzero_ps();
1316             fjy2             = _mm_setzero_ps();
1317             fjz2             = _mm_setzero_ps();
1318
1319             /**************************
1320              * CALCULATE INTERACTIONS *
1321              **************************/
1322
1323             if (gmx_mm_any_lt(rsq00,rcutoff2))
1324             {
1325
1326             /* REACTION-FIELD ELECTROSTATICS */
1327             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1328
1329             /* LENNARD-JONES DISPERSION/REPULSION */
1330
1331             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1332             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1333
1334             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1335
1336             fscal            = _mm_add_ps(felec,fvdw);
1337
1338             fscal            = _mm_and_ps(fscal,cutoff_mask);
1339
1340              /* Update vectorial force */
1341             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1342             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1343             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1344
1345             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1346             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1347             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1348
1349             }
1350
1351             /**************************
1352              * CALCULATE INTERACTIONS *
1353              **************************/
1354
1355             if (gmx_mm_any_lt(rsq01,rcutoff2))
1356             {
1357
1358             /* REACTION-FIELD ELECTROSTATICS */
1359             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1360
1361             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1362
1363             fscal            = felec;
1364
1365             fscal            = _mm_and_ps(fscal,cutoff_mask);
1366
1367              /* Update vectorial force */
1368             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1369             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1370             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1371
1372             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1373             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1374             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1375
1376             }
1377
1378             /**************************
1379              * CALCULATE INTERACTIONS *
1380              **************************/
1381
1382             if (gmx_mm_any_lt(rsq02,rcutoff2))
1383             {
1384
1385             /* REACTION-FIELD ELECTROSTATICS */
1386             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1387
1388             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1389
1390             fscal            = felec;
1391
1392             fscal            = _mm_and_ps(fscal,cutoff_mask);
1393
1394              /* Update vectorial force */
1395             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1396             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1397             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1398
1399             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1400             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1401             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1402
1403             }
1404
1405             /**************************
1406              * CALCULATE INTERACTIONS *
1407              **************************/
1408
1409             if (gmx_mm_any_lt(rsq10,rcutoff2))
1410             {
1411
1412             /* REACTION-FIELD ELECTROSTATICS */
1413             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1414
1415             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1416
1417             fscal            = felec;
1418
1419             fscal            = _mm_and_ps(fscal,cutoff_mask);
1420
1421              /* Update vectorial force */
1422             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1423             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1424             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1425
1426             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1427             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1428             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1429
1430             }
1431
1432             /**************************
1433              * CALCULATE INTERACTIONS *
1434              **************************/
1435
1436             if (gmx_mm_any_lt(rsq11,rcutoff2))
1437             {
1438
1439             /* REACTION-FIELD ELECTROSTATICS */
1440             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1441
1442             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1443
1444             fscal            = felec;
1445
1446             fscal            = _mm_and_ps(fscal,cutoff_mask);
1447
1448              /* Update vectorial force */
1449             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1450             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1451             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1452
1453             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1454             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1455             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1456
1457             }
1458
1459             /**************************
1460              * CALCULATE INTERACTIONS *
1461              **************************/
1462
1463             if (gmx_mm_any_lt(rsq12,rcutoff2))
1464             {
1465
1466             /* REACTION-FIELD ELECTROSTATICS */
1467             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1468
1469             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1470
1471             fscal            = felec;
1472
1473             fscal            = _mm_and_ps(fscal,cutoff_mask);
1474
1475              /* Update vectorial force */
1476             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1477             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1478             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1479
1480             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1481             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1482             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1483
1484             }
1485
1486             /**************************
1487              * CALCULATE INTERACTIONS *
1488              **************************/
1489
1490             if (gmx_mm_any_lt(rsq20,rcutoff2))
1491             {
1492
1493             /* REACTION-FIELD ELECTROSTATICS */
1494             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1495
1496             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1497
1498             fscal            = felec;
1499
1500             fscal            = _mm_and_ps(fscal,cutoff_mask);
1501
1502              /* Update vectorial force */
1503             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1504             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1505             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1506
1507             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1508             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1509             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1510
1511             }
1512
1513             /**************************
1514              * CALCULATE INTERACTIONS *
1515              **************************/
1516
1517             if (gmx_mm_any_lt(rsq21,rcutoff2))
1518             {
1519
1520             /* REACTION-FIELD ELECTROSTATICS */
1521             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1522
1523             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1524
1525             fscal            = felec;
1526
1527             fscal            = _mm_and_ps(fscal,cutoff_mask);
1528
1529              /* Update vectorial force */
1530             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1531             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1532             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1533
1534             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1535             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1536             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1537
1538             }
1539
1540             /**************************
1541              * CALCULATE INTERACTIONS *
1542              **************************/
1543
1544             if (gmx_mm_any_lt(rsq22,rcutoff2))
1545             {
1546
1547             /* REACTION-FIELD ELECTROSTATICS */
1548             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1549
1550             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1551
1552             fscal            = felec;
1553
1554             fscal            = _mm_and_ps(fscal,cutoff_mask);
1555
1556              /* Update vectorial force */
1557             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1558             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1559             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1560
1561             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1562             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1563             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1564
1565             }
1566
1567             fjptrA             = f+j_coord_offsetA;
1568             fjptrB             = f+j_coord_offsetB;
1569             fjptrC             = f+j_coord_offsetC;
1570             fjptrD             = f+j_coord_offsetD;
1571
1572             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1573                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1574
1575             /* Inner loop uses 304 flops */
1576         }
1577
1578         if(jidx<j_index_end)
1579         {
1580
1581             /* Get j neighbor index, and coordinate index */
1582             jnrlistA         = jjnr[jidx];
1583             jnrlistB         = jjnr[jidx+1];
1584             jnrlistC         = jjnr[jidx+2];
1585             jnrlistD         = jjnr[jidx+3];
1586             /* Sign of each element will be negative for non-real atoms.
1587              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1588              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1589              */
1590             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1591             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1592             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1593             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1594             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1595             j_coord_offsetA  = DIM*jnrA;
1596             j_coord_offsetB  = DIM*jnrB;
1597             j_coord_offsetC  = DIM*jnrC;
1598             j_coord_offsetD  = DIM*jnrD;
1599
1600             /* load j atom coordinates */
1601             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1602                                               x+j_coord_offsetC,x+j_coord_offsetD,
1603                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1604
1605             /* Calculate displacement vector */
1606             dx00             = _mm_sub_ps(ix0,jx0);
1607             dy00             = _mm_sub_ps(iy0,jy0);
1608             dz00             = _mm_sub_ps(iz0,jz0);
1609             dx01             = _mm_sub_ps(ix0,jx1);
1610             dy01             = _mm_sub_ps(iy0,jy1);
1611             dz01             = _mm_sub_ps(iz0,jz1);
1612             dx02             = _mm_sub_ps(ix0,jx2);
1613             dy02             = _mm_sub_ps(iy0,jy2);
1614             dz02             = _mm_sub_ps(iz0,jz2);
1615             dx10             = _mm_sub_ps(ix1,jx0);
1616             dy10             = _mm_sub_ps(iy1,jy0);
1617             dz10             = _mm_sub_ps(iz1,jz0);
1618             dx11             = _mm_sub_ps(ix1,jx1);
1619             dy11             = _mm_sub_ps(iy1,jy1);
1620             dz11             = _mm_sub_ps(iz1,jz1);
1621             dx12             = _mm_sub_ps(ix1,jx2);
1622             dy12             = _mm_sub_ps(iy1,jy2);
1623             dz12             = _mm_sub_ps(iz1,jz2);
1624             dx20             = _mm_sub_ps(ix2,jx0);
1625             dy20             = _mm_sub_ps(iy2,jy0);
1626             dz20             = _mm_sub_ps(iz2,jz0);
1627             dx21             = _mm_sub_ps(ix2,jx1);
1628             dy21             = _mm_sub_ps(iy2,jy1);
1629             dz21             = _mm_sub_ps(iz2,jz1);
1630             dx22             = _mm_sub_ps(ix2,jx2);
1631             dy22             = _mm_sub_ps(iy2,jy2);
1632             dz22             = _mm_sub_ps(iz2,jz2);
1633
1634             /* Calculate squared distance and things based on it */
1635             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1636             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1637             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1638             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1639             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1640             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1641             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1642             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1643             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1644
1645             rinv00           = avx128fma_invsqrt_f(rsq00);
1646             rinv01           = avx128fma_invsqrt_f(rsq01);
1647             rinv02           = avx128fma_invsqrt_f(rsq02);
1648             rinv10           = avx128fma_invsqrt_f(rsq10);
1649             rinv11           = avx128fma_invsqrt_f(rsq11);
1650             rinv12           = avx128fma_invsqrt_f(rsq12);
1651             rinv20           = avx128fma_invsqrt_f(rsq20);
1652             rinv21           = avx128fma_invsqrt_f(rsq21);
1653             rinv22           = avx128fma_invsqrt_f(rsq22);
1654
1655             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1656             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1657             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1658             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1659             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1660             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1661             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1662             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1663             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1664
1665             fjx0             = _mm_setzero_ps();
1666             fjy0             = _mm_setzero_ps();
1667             fjz0             = _mm_setzero_ps();
1668             fjx1             = _mm_setzero_ps();
1669             fjy1             = _mm_setzero_ps();
1670             fjz1             = _mm_setzero_ps();
1671             fjx2             = _mm_setzero_ps();
1672             fjy2             = _mm_setzero_ps();
1673             fjz2             = _mm_setzero_ps();
1674
1675             /**************************
1676              * CALCULATE INTERACTIONS *
1677              **************************/
1678
1679             if (gmx_mm_any_lt(rsq00,rcutoff2))
1680             {
1681
1682             /* REACTION-FIELD ELECTROSTATICS */
1683             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1684
1685             /* LENNARD-JONES DISPERSION/REPULSION */
1686
1687             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1688             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1689
1690             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1691
1692             fscal            = _mm_add_ps(felec,fvdw);
1693
1694             fscal            = _mm_and_ps(fscal,cutoff_mask);
1695
1696             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1697
1698              /* Update vectorial force */
1699             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1700             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1701             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1702
1703             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1704             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1705             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1706
1707             }
1708
1709             /**************************
1710              * CALCULATE INTERACTIONS *
1711              **************************/
1712
1713             if (gmx_mm_any_lt(rsq01,rcutoff2))
1714             {
1715
1716             /* REACTION-FIELD ELECTROSTATICS */
1717             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1718
1719             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1720
1721             fscal            = felec;
1722
1723             fscal            = _mm_and_ps(fscal,cutoff_mask);
1724
1725             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1726
1727              /* Update vectorial force */
1728             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1729             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1730             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1731
1732             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1733             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1734             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1735
1736             }
1737
1738             /**************************
1739              * CALCULATE INTERACTIONS *
1740              **************************/
1741
1742             if (gmx_mm_any_lt(rsq02,rcutoff2))
1743             {
1744
1745             /* REACTION-FIELD ELECTROSTATICS */
1746             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1747
1748             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1749
1750             fscal            = felec;
1751
1752             fscal            = _mm_and_ps(fscal,cutoff_mask);
1753
1754             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1755
1756              /* Update vectorial force */
1757             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1758             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1759             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1760
1761             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1762             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1763             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1764
1765             }
1766
1767             /**************************
1768              * CALCULATE INTERACTIONS *
1769              **************************/
1770
1771             if (gmx_mm_any_lt(rsq10,rcutoff2))
1772             {
1773
1774             /* REACTION-FIELD ELECTROSTATICS */
1775             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1776
1777             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1778
1779             fscal            = felec;
1780
1781             fscal            = _mm_and_ps(fscal,cutoff_mask);
1782
1783             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1784
1785              /* Update vectorial force */
1786             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1787             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1788             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1789
1790             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1791             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1792             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1793
1794             }
1795
1796             /**************************
1797              * CALCULATE INTERACTIONS *
1798              **************************/
1799
1800             if (gmx_mm_any_lt(rsq11,rcutoff2))
1801             {
1802
1803             /* REACTION-FIELD ELECTROSTATICS */
1804             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1805
1806             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1807
1808             fscal            = felec;
1809
1810             fscal            = _mm_and_ps(fscal,cutoff_mask);
1811
1812             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1813
1814              /* Update vectorial force */
1815             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1816             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1817             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1818
1819             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1820             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1821             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1822
1823             }
1824
1825             /**************************
1826              * CALCULATE INTERACTIONS *
1827              **************************/
1828
1829             if (gmx_mm_any_lt(rsq12,rcutoff2))
1830             {
1831
1832             /* REACTION-FIELD ELECTROSTATICS */
1833             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1834
1835             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1836
1837             fscal            = felec;
1838
1839             fscal            = _mm_and_ps(fscal,cutoff_mask);
1840
1841             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1842
1843              /* Update vectorial force */
1844             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1845             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1846             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1847
1848             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1849             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1850             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1851
1852             }
1853
1854             /**************************
1855              * CALCULATE INTERACTIONS *
1856              **************************/
1857
1858             if (gmx_mm_any_lt(rsq20,rcutoff2))
1859             {
1860
1861             /* REACTION-FIELD ELECTROSTATICS */
1862             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1863
1864             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1865
1866             fscal            = felec;
1867
1868             fscal            = _mm_and_ps(fscal,cutoff_mask);
1869
1870             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1871
1872              /* Update vectorial force */
1873             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1874             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1875             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1876
1877             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1878             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1879             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1880
1881             }
1882
1883             /**************************
1884              * CALCULATE INTERACTIONS *
1885              **************************/
1886
1887             if (gmx_mm_any_lt(rsq21,rcutoff2))
1888             {
1889
1890             /* REACTION-FIELD ELECTROSTATICS */
1891             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1892
1893             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1894
1895             fscal            = felec;
1896
1897             fscal            = _mm_and_ps(fscal,cutoff_mask);
1898
1899             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1900
1901              /* Update vectorial force */
1902             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1903             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1904             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1905
1906             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1907             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1908             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1909
1910             }
1911
1912             /**************************
1913              * CALCULATE INTERACTIONS *
1914              **************************/
1915
1916             if (gmx_mm_any_lt(rsq22,rcutoff2))
1917             {
1918
1919             /* REACTION-FIELD ELECTROSTATICS */
1920             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1921
1922             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1923
1924             fscal            = felec;
1925
1926             fscal            = _mm_and_ps(fscal,cutoff_mask);
1927
1928             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1929
1930              /* Update vectorial force */
1931             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1932             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1933             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1934
1935             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1936             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1937             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1938
1939             }
1940
1941             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1942             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1943             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1944             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1945
1946             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1947                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1948
1949             /* Inner loop uses 304 flops */
1950         }
1951
1952         /* End of innermost loop */
1953
1954         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1955                                               f+i_coord_offset,fshift+i_shift_offset);
1956
1957         /* Increment number of inner iterations */
1958         inneriter                  += j_index_end - j_index_start;
1959
1960         /* Outer loop uses 18 flops */
1961     }
1962
1963     /* Increment number of outer iterations */
1964     outeriter        += nri;
1965
1966     /* Update outer/inner flops */
1967
1968     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*304);
1969 }