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

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  48 #include "kernelutil_x86_avx_128_fma_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  92     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  94     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  97     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  98     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  99     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 100     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 101     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 102     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 103     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 104     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 105     real             *charge;
 106     int              nvdwtype;
 107     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 108     int              *vdwtype;
 109     real             *vdwparam;
 110     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 111     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 112     __m128           dummy_mask,cutoff_mask;
 113     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 114     __m128           one     = _mm_set1_ps(1.0);
 115     __m128           two     = _mm_set1_ps(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm_set1_ps(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129     krf              = _mm_set1_ps(fr->ic->k_rf);
 130     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 131     crf              = _mm_set1_ps(fr->ic->c_rf);
 132     nvdwtype         = fr->ntype;
 133     vdwparam         = fr->nbfp;
 134     vdwtype          = mdatoms->typeA;
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 139     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 140     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     jq0              = _mm_set1_ps(charge[inr+0]);
 144     jq1              = _mm_set1_ps(charge[inr+1]);
 145     jq2              = _mm_set1_ps(charge[inr+2]);
 146     vdwjidx0A        = 2*vdwtype[inr+0];
 147     qq00             = _mm_mul_ps(iq0,jq0);
 148     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 149     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 150     qq01             = _mm_mul_ps(iq0,jq1);
 151     qq02             = _mm_mul_ps(iq0,jq2);
 152     qq10             = _mm_mul_ps(iq1,jq0);
 153     qq11             = _mm_mul_ps(iq1,jq1);
 154     qq12             = _mm_mul_ps(iq1,jq2);
 155     qq20             = _mm_mul_ps(iq2,jq0);
 156     qq21             = _mm_mul_ps(iq2,jq1);
 157     qq22             = _mm_mul_ps(iq2,jq2);
 158
 159     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 160     rcutoff_scalar   = fr->rcoulomb;
 161     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 162     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 163
 164     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 165     rvdw             = _mm_set1_ps(fr->rvdw);
 166
 167     /* Avoid stupid compiler warnings */
 168     jnrA = jnrB = jnrC = jnrD = 0;
 169     j_coord_offsetA = 0;
 170     j_coord_offsetB = 0;
 171     j_coord_offsetC = 0;
 172     j_coord_offsetD = 0;
 173
 174     outeriter        = 0;
 175     inneriter        = 0;
 176
 177     for(iidx=0;iidx<4*DIM;iidx++)
 178     {
 179         scratch[iidx] = 0.0;
 180     }
 181
 182     /* Start outer loop over neighborlists */
 183     for(iidx=0; iidx<nri; iidx++)
 184     {
 185         /* Load shift vector for this list */
 186         i_shift_offset   = DIM*shiftidx[iidx];
 187
 188         /* Load limits for loop over neighbors */
 189         j_index_start    = jindex[iidx];
 190         j_index_end      = jindex[iidx+1];
 191
 192         /* Get outer coordinate index */
 193         inr              = iinr[iidx];
 194         i_coord_offset   = DIM*inr;
 195
 196         /* Load i particle coords and add shift vector */
 197         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 198                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 199
 200         fix0             = _mm_setzero_ps();
 201         fiy0             = _mm_setzero_ps();
 202         fiz0             = _mm_setzero_ps();
 203         fix1             = _mm_setzero_ps();
 204         fiy1             = _mm_setzero_ps();
 205         fiz1             = _mm_setzero_ps();
 206         fix2             = _mm_setzero_ps();
 207         fiy2             = _mm_setzero_ps();
 208         fiz2             = _mm_setzero_ps();
 209
 210         /* Reset potential sums */
 211         velecsum         = _mm_setzero_ps();
 212         vvdwsum          = _mm_setzero_ps();
 213
 214         /* Start inner kernel loop */
 215         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 216         {
 217
 218             /* Get j neighbor index, and coordinate index */
 219             jnrA             = jjnr[jidx];
 220             jnrB             = jjnr[jidx+1];
 221             jnrC             = jjnr[jidx+2];
 222             jnrD             = jjnr[jidx+3];
 223             j_coord_offsetA  = DIM*jnrA;
 224             j_coord_offsetB  = DIM*jnrB;
 225             j_coord_offsetC  = DIM*jnrC;
 226             j_coord_offsetD  = DIM*jnrD;
 227
 228             /* load j atom coordinates */
 229             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 230                                               x+j_coord_offsetC,x+j_coord_offsetD,
 231                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 232
 233             /* Calculate displacement vector */
 234             dx00             = _mm_sub_ps(ix0,jx0);
 235             dy00             = _mm_sub_ps(iy0,jy0);
 236             dz00             = _mm_sub_ps(iz0,jz0);
 237             dx01             = _mm_sub_ps(ix0,jx1);
 238             dy01             = _mm_sub_ps(iy0,jy1);
 239             dz01             = _mm_sub_ps(iz0,jz1);
 240             dx02             = _mm_sub_ps(ix0,jx2);
 241             dy02             = _mm_sub_ps(iy0,jy2);
 242             dz02             = _mm_sub_ps(iz0,jz2);
 243             dx10             = _mm_sub_ps(ix1,jx0);
 244             dy10             = _mm_sub_ps(iy1,jy0);
 245             dz10             = _mm_sub_ps(iz1,jz0);
 246             dx11             = _mm_sub_ps(ix1,jx1);
 247             dy11             = _mm_sub_ps(iy1,jy1);
 248             dz11             = _mm_sub_ps(iz1,jz1);
 249             dx12             = _mm_sub_ps(ix1,jx2);
 250             dy12             = _mm_sub_ps(iy1,jy2);
 251             dz12             = _mm_sub_ps(iz1,jz2);
 252             dx20             = _mm_sub_ps(ix2,jx0);
 253             dy20             = _mm_sub_ps(iy2,jy0);
 254             dz20             = _mm_sub_ps(iz2,jz0);
 255             dx21             = _mm_sub_ps(ix2,jx1);
 256             dy21             = _mm_sub_ps(iy2,jy1);
 257             dz21             = _mm_sub_ps(iz2,jz1);
 258             dx22             = _mm_sub_ps(ix2,jx2);
 259             dy22             = _mm_sub_ps(iy2,jy2);
 260             dz22             = _mm_sub_ps(iz2,jz2);
 261
 262             /* Calculate squared distance and things based on it */
 263             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 264             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 265             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 266             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 267             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 268             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 269             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 270             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 271             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 272
 273             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 274             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 275             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 276             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 277             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 278             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 279             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 280             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 281             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 282
 283             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 284             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 285             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 286             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 287             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 288             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 289             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 290             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 291             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 292
 293             fjx0             = _mm_setzero_ps();
 294             fjy0             = _mm_setzero_ps();
 295             fjz0             = _mm_setzero_ps();
 296             fjx1             = _mm_setzero_ps();
 297             fjy1             = _mm_setzero_ps();
 298             fjz1             = _mm_setzero_ps();
 299             fjx2             = _mm_setzero_ps();
 300             fjy2             = _mm_setzero_ps();
 301             fjz2             = _mm_setzero_ps();
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             if (gmx_mm_any_lt(rsq00,rcutoff2))
 308             {
 309
 310             /* REACTION-FIELD ELECTROSTATICS */
 311             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 312             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 313
 314             /* LENNARD-JONES DISPERSION/REPULSION */
 315
 316             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 317             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 318             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 319             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 320                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 321             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 322
 323             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 324
 325             /* Update potential sum for this i atom from the interaction with this j atom. */
 326             velec            = _mm_and_ps(velec,cutoff_mask);
 327             velecsum         = _mm_add_ps(velecsum,velec);
 328             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 329             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 330
 331             fscal            = _mm_add_ps(felec,fvdw);
 332
 333             fscal            = _mm_and_ps(fscal,cutoff_mask);
 334
 335              /* Update vectorial force */
 336             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 337             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 338             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 339
 340             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 341             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 342             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 343
 344             }
 345
 346             /**************************
 347              * CALCULATE INTERACTIONS *
 348              **************************/
 349
 350             if (gmx_mm_any_lt(rsq01,rcutoff2))
 351             {
 352
 353             /* REACTION-FIELD ELECTROSTATICS */
 354             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 355             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 356
 357             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             velec            = _mm_and_ps(velec,cutoff_mask);
 361             velecsum         = _mm_add_ps(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365             fscal            = _mm_and_ps(fscal,cutoff_mask);
 366
 367              /* Update vectorial force */
 368             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 369             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 370             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 371
 372             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 373             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 374             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 375
 376             }
 377
 378             /**************************
 379              * CALCULATE INTERACTIONS *
 380              **************************/
 381
 382             if (gmx_mm_any_lt(rsq02,rcutoff2))
 383             {
 384
 385             /* REACTION-FIELD ELECTROSTATICS */
 386             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 387             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 388
 389             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 390
 391             /* Update potential sum for this i atom from the interaction with this j atom. */
 392             velec            = _mm_and_ps(velec,cutoff_mask);
 393             velecsum         = _mm_add_ps(velecsum,velec);
 394
 395             fscal            = felec;
 396
 397             fscal            = _mm_and_ps(fscal,cutoff_mask);
 398
 399              /* Update vectorial force */
 400             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 401             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 402             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 403
 404             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 405             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 406             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 407
 408             }
 409
 410             /**************************
 411              * CALCULATE INTERACTIONS *
 412              **************************/
 413
 414             if (gmx_mm_any_lt(rsq10,rcutoff2))
 415             {
 416
 417             /* REACTION-FIELD ELECTROSTATICS */
 418             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 419             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 420
 421             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 422
 423             /* Update potential sum for this i atom from the interaction with this j atom. */
 424             velec            = _mm_and_ps(velec,cutoff_mask);
 425             velecsum         = _mm_add_ps(velecsum,velec);
 426
 427             fscal            = felec;
 428
 429             fscal            = _mm_and_ps(fscal,cutoff_mask);
 430
 431              /* Update vectorial force */
 432             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 433             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 434             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 435
 436             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 437             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 438             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 439
 440             }
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             if (gmx_mm_any_lt(rsq11,rcutoff2))
 447             {
 448
 449             /* REACTION-FIELD ELECTROSTATICS */
 450             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 451             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 452
 453             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             velec            = _mm_and_ps(velec,cutoff_mask);
 457             velecsum         = _mm_add_ps(velecsum,velec);
 458
 459             fscal            = felec;
 460
 461             fscal            = _mm_and_ps(fscal,cutoff_mask);
 462
 463              /* Update vectorial force */
 464             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 465             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 466             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 467
 468             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 469             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 470             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 471
 472             }
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             if (gmx_mm_any_lt(rsq12,rcutoff2))
 479             {
 480
 481             /* REACTION-FIELD ELECTROSTATICS */
 482             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 483             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 484
 485             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 486
 487             /* Update potential sum for this i atom from the interaction with this j atom. */
 488             velec            = _mm_and_ps(velec,cutoff_mask);
 489             velecsum         = _mm_add_ps(velecsum,velec);
 490
 491             fscal            = felec;
 492
 493             fscal            = _mm_and_ps(fscal,cutoff_mask);
 494
 495              /* Update vectorial force */
 496             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 497             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 498             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 499
 500             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 501             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 502             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 503
 504             }
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             if (gmx_mm_any_lt(rsq20,rcutoff2))
 511             {
 512
 513             /* REACTION-FIELD ELECTROSTATICS */
 514             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 515             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 516
 517             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 518
 519             /* Update potential sum for this i atom from the interaction with this j atom. */
 520             velec            = _mm_and_ps(velec,cutoff_mask);
 521             velecsum         = _mm_add_ps(velecsum,velec);
 522
 523             fscal            = felec;
 524
 525             fscal            = _mm_and_ps(fscal,cutoff_mask);
 526
 527              /* Update vectorial force */
 528             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 529             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 530             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 531
 532             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 533             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 534             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 535
 536             }
 537
 538             /**************************
 539              * CALCULATE INTERACTIONS *
 540              **************************/
 541
 542             if (gmx_mm_any_lt(rsq21,rcutoff2))
 543             {
 544
 545             /* REACTION-FIELD ELECTROSTATICS */
 546             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 547             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 548
 549             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 550
 551             /* Update potential sum for this i atom from the interaction with this j atom. */
 552             velec            = _mm_and_ps(velec,cutoff_mask);
 553             velecsum         = _mm_add_ps(velecsum,velec);
 554
 555             fscal            = felec;
 556
 557             fscal            = _mm_and_ps(fscal,cutoff_mask);
 558
 559              /* Update vectorial force */
 560             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 561             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 562             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 563
 564             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 565             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 566             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 567
 568             }
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             if (gmx_mm_any_lt(rsq22,rcutoff2))
 575             {
 576
 577             /* REACTION-FIELD ELECTROSTATICS */
 578             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 579             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 580
 581             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 582
 583             /* Update potential sum for this i atom from the interaction with this j atom. */
 584             velec            = _mm_and_ps(velec,cutoff_mask);
 585             velecsum         = _mm_add_ps(velecsum,velec);
 586
 587             fscal            = felec;
 588
 589             fscal            = _mm_and_ps(fscal,cutoff_mask);
 590
 591              /* Update vectorial force */
 592             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 593             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 594             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 595
 596             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 597             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 598             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 599
 600             }
 601
 602             fjptrA             = f+j_coord_offsetA;
 603             fjptrB             = f+j_coord_offsetB;
 604             fjptrC             = f+j_coord_offsetC;
 605             fjptrD             = f+j_coord_offsetD;
 606
 607             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 608                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 609
 610             /* Inner loop uses 369 flops */
 611         }
 612
 613         if(jidx<j_index_end)
 614         {
 615
 616             /* Get j neighbor index, and coordinate index */
 617             jnrlistA         = jjnr[jidx];
 618             jnrlistB         = jjnr[jidx+1];
 619             jnrlistC         = jjnr[jidx+2];
 620             jnrlistD         = jjnr[jidx+3];
 621             /* Sign of each element will be negative for non-real atoms.
 622              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 623              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 624              */
 625             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 626             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 627             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 628             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 629             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 630             j_coord_offsetA  = DIM*jnrA;
 631             j_coord_offsetB  = DIM*jnrB;
 632             j_coord_offsetC  = DIM*jnrC;
 633             j_coord_offsetD  = DIM*jnrD;
 634
 635             /* load j atom coordinates */
 636             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 637                                               x+j_coord_offsetC,x+j_coord_offsetD,
 638                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 639
 640             /* Calculate displacement vector */
 641             dx00             = _mm_sub_ps(ix0,jx0);
 642             dy00             = _mm_sub_ps(iy0,jy0);
 643             dz00             = _mm_sub_ps(iz0,jz0);
 644             dx01             = _mm_sub_ps(ix0,jx1);
 645             dy01             = _mm_sub_ps(iy0,jy1);
 646             dz01             = _mm_sub_ps(iz0,jz1);
 647             dx02             = _mm_sub_ps(ix0,jx2);
 648             dy02             = _mm_sub_ps(iy0,jy2);
 649             dz02             = _mm_sub_ps(iz0,jz2);
 650             dx10             = _mm_sub_ps(ix1,jx0);
 651             dy10             = _mm_sub_ps(iy1,jy0);
 652             dz10             = _mm_sub_ps(iz1,jz0);
 653             dx11             = _mm_sub_ps(ix1,jx1);
 654             dy11             = _mm_sub_ps(iy1,jy1);
 655             dz11             = _mm_sub_ps(iz1,jz1);
 656             dx12             = _mm_sub_ps(ix1,jx2);
 657             dy12             = _mm_sub_ps(iy1,jy2);
 658             dz12             = _mm_sub_ps(iz1,jz2);
 659             dx20             = _mm_sub_ps(ix2,jx0);
 660             dy20             = _mm_sub_ps(iy2,jy0);
 661             dz20             = _mm_sub_ps(iz2,jz0);
 662             dx21             = _mm_sub_ps(ix2,jx1);
 663             dy21             = _mm_sub_ps(iy2,jy1);
 664             dz21             = _mm_sub_ps(iz2,jz1);
 665             dx22             = _mm_sub_ps(ix2,jx2);
 666             dy22             = _mm_sub_ps(iy2,jy2);
 667             dz22             = _mm_sub_ps(iz2,jz2);
 668
 669             /* Calculate squared distance and things based on it */
 670             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 671             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 672             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 673             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 674             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 675             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 676             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 677             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 678             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 679
 680             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 681             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 682             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 683             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 684             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 685             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 686             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 687             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 688             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 689
 690             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 691             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 692             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 693             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 694             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 695             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 696             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 697             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 698             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 699
 700             fjx0             = _mm_setzero_ps();
 701             fjy0             = _mm_setzero_ps();
 702             fjz0             = _mm_setzero_ps();
 703             fjx1             = _mm_setzero_ps();
 704             fjy1             = _mm_setzero_ps();
 705             fjz1             = _mm_setzero_ps();
 706             fjx2             = _mm_setzero_ps();
 707             fjy2             = _mm_setzero_ps();
 708             fjz2             = _mm_setzero_ps();
 709
 710             /**************************
 711              * CALCULATE INTERACTIONS *
 712              **************************/
 713
 714             if (gmx_mm_any_lt(rsq00,rcutoff2))
 715             {
 716
 717             /* REACTION-FIELD ELECTROSTATICS */
 718             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 719             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 720
 721             /* LENNARD-JONES DISPERSION/REPULSION */
 722
 723             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 724             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 725             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 726             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 727                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 728             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 729
 730             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 731
 732             /* Update potential sum for this i atom from the interaction with this j atom. */
 733             velec            = _mm_and_ps(velec,cutoff_mask);
 734             velec            = _mm_andnot_ps(dummy_mask,velec);
 735             velecsum         = _mm_add_ps(velecsum,velec);
 736             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 737             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 738             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 739
 740             fscal            = _mm_add_ps(felec,fvdw);
 741
 742             fscal            = _mm_and_ps(fscal,cutoff_mask);
 743
 744             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 745
 746              /* Update vectorial force */
 747             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 748             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 749             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 750
 751             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 752             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 753             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 754
 755             }
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             if (gmx_mm_any_lt(rsq01,rcutoff2))
 762             {
 763
 764             /* REACTION-FIELD ELECTROSTATICS */
 765             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 766             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 767
 768             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 769
 770             /* Update potential sum for this i atom from the interaction with this j atom. */
 771             velec            = _mm_and_ps(velec,cutoff_mask);
 772             velec            = _mm_andnot_ps(dummy_mask,velec);
 773             velecsum         = _mm_add_ps(velecsum,velec);
 774
 775             fscal            = felec;
 776
 777             fscal            = _mm_and_ps(fscal,cutoff_mask);
 778
 779             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 780
 781              /* Update vectorial force */
 782             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 783             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 784             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 785
 786             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 787             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 788             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 789
 790             }
 791
 792             /**************************
 793              * CALCULATE INTERACTIONS *
 794              **************************/
 795
 796             if (gmx_mm_any_lt(rsq02,rcutoff2))
 797             {
 798
 799             /* REACTION-FIELD ELECTROSTATICS */
 800             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 801             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 802
 803             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 804
 805             /* Update potential sum for this i atom from the interaction with this j atom. */
 806             velec            = _mm_and_ps(velec,cutoff_mask);
 807             velec            = _mm_andnot_ps(dummy_mask,velec);
 808             velecsum         = _mm_add_ps(velecsum,velec);
 809
 810             fscal            = felec;
 811
 812             fscal            = _mm_and_ps(fscal,cutoff_mask);
 813
 814             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 815
 816              /* Update vectorial force */
 817             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 818             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 819             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 820
 821             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 822             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 823             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 824
 825             }
 826
 827             /**************************
 828              * CALCULATE INTERACTIONS *
 829              **************************/
 830
 831             if (gmx_mm_any_lt(rsq10,rcutoff2))
 832             {
 833
 834             /* REACTION-FIELD ELECTROSTATICS */
 835             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 836             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 837
 838             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 839
 840             /* Update potential sum for this i atom from the interaction with this j atom. */
 841             velec            = _mm_and_ps(velec,cutoff_mask);
 842             velec            = _mm_andnot_ps(dummy_mask,velec);
 843             velecsum         = _mm_add_ps(velecsum,velec);
 844
 845             fscal            = felec;
 846
 847             fscal            = _mm_and_ps(fscal,cutoff_mask);
 848
 849             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 850
 851              /* Update vectorial force */
 852             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 853             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 854             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 855
 856             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 857             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 858             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 859
 860             }
 861
 862             /**************************
 863              * CALCULATE INTERACTIONS *
 864              **************************/
 865
 866             if (gmx_mm_any_lt(rsq11,rcutoff2))
 867             {
 868
 869             /* REACTION-FIELD ELECTROSTATICS */
 870             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 871             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 872
 873             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 874
 875             /* Update potential sum for this i atom from the interaction with this j atom. */
 876             velec            = _mm_and_ps(velec,cutoff_mask);
 877             velec            = _mm_andnot_ps(dummy_mask,velec);
 878             velecsum         = _mm_add_ps(velecsum,velec);
 879
 880             fscal            = felec;
 881
 882             fscal            = _mm_and_ps(fscal,cutoff_mask);
 883
 884             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 885
 886              /* Update vectorial force */
 887             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 888             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 889             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 890
 891             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 892             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 893             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 894
 895             }
 896
 897             /**************************
 898              * CALCULATE INTERACTIONS *
 899              **************************/
 900
 901             if (gmx_mm_any_lt(rsq12,rcutoff2))
 902             {
 903
 904             /* REACTION-FIELD ELECTROSTATICS */
 905             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 906             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 907
 908             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 909
 910             /* Update potential sum for this i atom from the interaction with this j atom. */
 911             velec            = _mm_and_ps(velec,cutoff_mask);
 912             velec            = _mm_andnot_ps(dummy_mask,velec);
 913             velecsum         = _mm_add_ps(velecsum,velec);
 914
 915             fscal            = felec;
 916
 917             fscal            = _mm_and_ps(fscal,cutoff_mask);
 918
 919             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 920
 921              /* Update vectorial force */
 922             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 923             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 924             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 925
 926             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 927             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 928             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 929
 930             }
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             if (gmx_mm_any_lt(rsq20,rcutoff2))
 937             {
 938
 939             /* REACTION-FIELD ELECTROSTATICS */
 940             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 941             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 942
 943             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 944
 945             /* Update potential sum for this i atom from the interaction with this j atom. */
 946             velec            = _mm_and_ps(velec,cutoff_mask);
 947             velec            = _mm_andnot_ps(dummy_mask,velec);
 948             velecsum         = _mm_add_ps(velecsum,velec);
 949
 950             fscal            = felec;
 951
 952             fscal            = _mm_and_ps(fscal,cutoff_mask);
 953
 954             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 955
 956              /* Update vectorial force */
 957             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 958             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 959             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 960
 961             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 962             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 963             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 964
 965             }
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             if (gmx_mm_any_lt(rsq21,rcutoff2))
 972             {
 973
 974             /* REACTION-FIELD ELECTROSTATICS */
 975             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 976             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 977
 978             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 979
 980             /* Update potential sum for this i atom from the interaction with this j atom. */
 981             velec            = _mm_and_ps(velec,cutoff_mask);
 982             velec            = _mm_andnot_ps(dummy_mask,velec);
 983             velecsum         = _mm_add_ps(velecsum,velec);
 984
 985             fscal            = felec;
 986
 987             fscal            = _mm_and_ps(fscal,cutoff_mask);
 988
 989             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 990
 991              /* Update vectorial force */
 992             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 993             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 994             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 995
 996             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 997             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 998             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 999
1000             }
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             if (gmx_mm_any_lt(rsq22,rcutoff2))
1007             {
1008
1009             /* REACTION-FIELD ELECTROSTATICS */
1010             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1011             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1012
1013             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1014
1015             /* Update potential sum for this i atom from the interaction with this j atom. */
1016             velec            = _mm_and_ps(velec,cutoff_mask);
1017             velec            = _mm_andnot_ps(dummy_mask,velec);
1018             velecsum         = _mm_add_ps(velecsum,velec);
1019
1020             fscal            = felec;
1021
1022             fscal            = _mm_and_ps(fscal,cutoff_mask);
1023
1024             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1025
1026              /* Update vectorial force */
1027             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1028             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1029             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1030
1031             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1032             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1033             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1034
1035             }
1036
1037             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1038             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1039             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1040             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1041
1042             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1043                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1044
1045             /* Inner loop uses 369 flops */
1046         }
1047
1048         /* End of innermost loop */
1049
1050         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1051                                               f+i_coord_offset,fshift+i_shift_offset);
1052
1053         ggid                        = gid[iidx];
1054         /* Update potential energies */
1055         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1056         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1057
1058         /* Increment number of inner iterations */
1059         inneriter                  += j_index_end - j_index_start;
1060
1061         /* Outer loop uses 20 flops */
1062     }
1063
1064     /* Increment number of outer iterations */
1065     outeriter        += nri;
1066
1067     /* Update outer/inner flops */
1068
1069     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*369);
1070 }
1071 /*
1072  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_single
1073  * Electrostatics interaction: ReactionField
1074  * VdW interaction:            LennardJones
1075  * Geometry:                   Water3-Water3
1076  * Calculate force/pot:        Force
1077  */
1078 void
1079 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_single
1080                     (t_nblist                    * gmx_restrict       nlist,
1081                      rvec                        * gmx_restrict          xx,
1082                      rvec                        * gmx_restrict          ff,
1083                      t_forcerec                  * gmx_restrict          fr,
1084                      t_mdatoms                   * gmx_restrict     mdatoms,
1085                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1086                      t_nrnb                      * gmx_restrict        nrnb)
1087 {
1088     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1089      * just 0 for non-waters.
1090      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1091      * jnr indices corresponding to data put in the four positions in the SIMD register.
1092      */
1093     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1094     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1095     int              jnrA,jnrB,jnrC,jnrD;
1096     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1097     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1098     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1099     real             rcutoff_scalar;
1100     real             *shiftvec,*fshift,*x,*f;
1101     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1102     real             scratch[4*DIM];
1103     __m128           fscal,rcutoff,rcutoff2,jidxall;
1104     int              vdwioffset0;
1105     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1106     int              vdwioffset1;
1107     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1108     int              vdwioffset2;
1109     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1110     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1111     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1112     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1113     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1114     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1115     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1116     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1117     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1118     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1119     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1120     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1121     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1122     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1123     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1124     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1125     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1126     real             *charge;
1127     int              nvdwtype;
1128     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1129     int              *vdwtype;
1130     real             *vdwparam;
1131     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1132     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1133     __m128           dummy_mask,cutoff_mask;
1134     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1135     __m128           one     = _mm_set1_ps(1.0);
1136     __m128           two     = _mm_set1_ps(2.0);
1137     x                = xx[0];
1138     f                = ff[0];
1139
1140     nri              = nlist->nri;
1141     iinr             = nlist->iinr;
1142     jindex           = nlist->jindex;
1143     jjnr             = nlist->jjnr;
1144     shiftidx         = nlist->shift;
1145     gid              = nlist->gid;
1146     shiftvec         = fr->shift_vec[0];
1147     fshift           = fr->fshift[0];
1148     facel            = _mm_set1_ps(fr->epsfac);
1149     charge           = mdatoms->chargeA;
1150     krf              = _mm_set1_ps(fr->ic->k_rf);
1151     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1152     crf              = _mm_set1_ps(fr->ic->c_rf);
1153     nvdwtype         = fr->ntype;
1154     vdwparam         = fr->nbfp;
1155     vdwtype          = mdatoms->typeA;
1156
1157     /* Setup water-specific parameters */
1158     inr              = nlist->iinr[0];
1159     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1160     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1161     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1162     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1163
1164     jq0              = _mm_set1_ps(charge[inr+0]);
1165     jq1              = _mm_set1_ps(charge[inr+1]);
1166     jq2              = _mm_set1_ps(charge[inr+2]);
1167     vdwjidx0A        = 2*vdwtype[inr+0];
1168     qq00             = _mm_mul_ps(iq0,jq0);
1169     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1170     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1171     qq01             = _mm_mul_ps(iq0,jq1);
1172     qq02             = _mm_mul_ps(iq0,jq2);
1173     qq10             = _mm_mul_ps(iq1,jq0);
1174     qq11             = _mm_mul_ps(iq1,jq1);
1175     qq12             = _mm_mul_ps(iq1,jq2);
1176     qq20             = _mm_mul_ps(iq2,jq0);
1177     qq21             = _mm_mul_ps(iq2,jq1);
1178     qq22             = _mm_mul_ps(iq2,jq2);
1179
1180     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1181     rcutoff_scalar   = fr->rcoulomb;
1182     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1183     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1184
1185     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
1186     rvdw             = _mm_set1_ps(fr->rvdw);
1187
1188     /* Avoid stupid compiler warnings */
1189     jnrA = jnrB = jnrC = jnrD = 0;
1190     j_coord_offsetA = 0;
1191     j_coord_offsetB = 0;
1192     j_coord_offsetC = 0;
1193     j_coord_offsetD = 0;
1194
1195     outeriter        = 0;
1196     inneriter        = 0;
1197
1198     for(iidx=0;iidx<4*DIM;iidx++)
1199     {
1200         scratch[iidx] = 0.0;
1201     }
1202
1203     /* Start outer loop over neighborlists */
1204     for(iidx=0; iidx<nri; iidx++)
1205     {
1206         /* Load shift vector for this list */
1207         i_shift_offset   = DIM*shiftidx[iidx];
1208
1209         /* Load limits for loop over neighbors */
1210         j_index_start    = jindex[iidx];
1211         j_index_end      = jindex[iidx+1];
1212
1213         /* Get outer coordinate index */
1214         inr              = iinr[iidx];
1215         i_coord_offset   = DIM*inr;
1216
1217         /* Load i particle coords and add shift vector */
1218         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1219                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1220
1221         fix0             = _mm_setzero_ps();
1222         fiy0             = _mm_setzero_ps();
1223         fiz0             = _mm_setzero_ps();
1224         fix1             = _mm_setzero_ps();
1225         fiy1             = _mm_setzero_ps();
1226         fiz1             = _mm_setzero_ps();
1227         fix2             = _mm_setzero_ps();
1228         fiy2             = _mm_setzero_ps();
1229         fiz2             = _mm_setzero_ps();
1230
1231         /* Start inner kernel loop */
1232         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1233         {
1234
1235             /* Get j neighbor index, and coordinate index */
1236             jnrA             = jjnr[jidx];
1237             jnrB             = jjnr[jidx+1];
1238             jnrC             = jjnr[jidx+2];
1239             jnrD             = jjnr[jidx+3];
1240             j_coord_offsetA  = DIM*jnrA;
1241             j_coord_offsetB  = DIM*jnrB;
1242             j_coord_offsetC  = DIM*jnrC;
1243             j_coord_offsetD  = DIM*jnrD;
1244
1245             /* load j atom coordinates */
1246             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1247                                               x+j_coord_offsetC,x+j_coord_offsetD,
1248                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1249
1250             /* Calculate displacement vector */
1251             dx00             = _mm_sub_ps(ix0,jx0);
1252             dy00             = _mm_sub_ps(iy0,jy0);
1253             dz00             = _mm_sub_ps(iz0,jz0);
1254             dx01             = _mm_sub_ps(ix0,jx1);
1255             dy01             = _mm_sub_ps(iy0,jy1);
1256             dz01             = _mm_sub_ps(iz0,jz1);
1257             dx02             = _mm_sub_ps(ix0,jx2);
1258             dy02             = _mm_sub_ps(iy0,jy2);
1259             dz02             = _mm_sub_ps(iz0,jz2);
1260             dx10             = _mm_sub_ps(ix1,jx0);
1261             dy10             = _mm_sub_ps(iy1,jy0);
1262             dz10             = _mm_sub_ps(iz1,jz0);
1263             dx11             = _mm_sub_ps(ix1,jx1);
1264             dy11             = _mm_sub_ps(iy1,jy1);
1265             dz11             = _mm_sub_ps(iz1,jz1);
1266             dx12             = _mm_sub_ps(ix1,jx2);
1267             dy12             = _mm_sub_ps(iy1,jy2);
1268             dz12             = _mm_sub_ps(iz1,jz2);
1269             dx20             = _mm_sub_ps(ix2,jx0);
1270             dy20             = _mm_sub_ps(iy2,jy0);
1271             dz20             = _mm_sub_ps(iz2,jz0);
1272             dx21             = _mm_sub_ps(ix2,jx1);
1273             dy21             = _mm_sub_ps(iy2,jy1);
1274             dz21             = _mm_sub_ps(iz2,jz1);
1275             dx22             = _mm_sub_ps(ix2,jx2);
1276             dy22             = _mm_sub_ps(iy2,jy2);
1277             dz22             = _mm_sub_ps(iz2,jz2);
1278
1279             /* Calculate squared distance and things based on it */
1280             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1281             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1282             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1283             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1284             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1285             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1286             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1287             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1288             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1289
1290             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1291             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1292             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1293             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1294             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1295             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1296             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1297             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1298             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1299
1300             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1301             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1302             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1303             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1304             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1305             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1306             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1307             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1308             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1309
1310             fjx0             = _mm_setzero_ps();
1311             fjy0             = _mm_setzero_ps();
1312             fjz0             = _mm_setzero_ps();
1313             fjx1             = _mm_setzero_ps();
1314             fjy1             = _mm_setzero_ps();
1315             fjz1             = _mm_setzero_ps();
1316             fjx2             = _mm_setzero_ps();
1317             fjy2             = _mm_setzero_ps();
1318             fjz2             = _mm_setzero_ps();
1319
1320             /**************************
1321              * CALCULATE INTERACTIONS *
1322              **************************/
1323
1324             if (gmx_mm_any_lt(rsq00,rcutoff2))
1325             {
1326
1327             /* REACTION-FIELD ELECTROSTATICS */
1328             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1329
1330             /* LENNARD-JONES DISPERSION/REPULSION */
1331
1332             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1333             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1334
1335             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1336
1337             fscal            = _mm_add_ps(felec,fvdw);
1338
1339             fscal            = _mm_and_ps(fscal,cutoff_mask);
1340
1341              /* Update vectorial force */
1342             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1343             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1344             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1345
1346             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1347             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1348             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1349
1350             }
1351
1352             /**************************
1353              * CALCULATE INTERACTIONS *
1354              **************************/
1355
1356             if (gmx_mm_any_lt(rsq01,rcutoff2))
1357             {
1358
1359             /* REACTION-FIELD ELECTROSTATICS */
1360             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1361
1362             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1363
1364             fscal            = felec;
1365
1366             fscal            = _mm_and_ps(fscal,cutoff_mask);
1367
1368              /* Update vectorial force */
1369             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1370             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1371             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1372
1373             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1374             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1375             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1376
1377             }
1378
1379             /**************************
1380              * CALCULATE INTERACTIONS *
1381              **************************/
1382
1383             if (gmx_mm_any_lt(rsq02,rcutoff2))
1384             {
1385
1386             /* REACTION-FIELD ELECTROSTATICS */
1387             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1388
1389             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1390
1391             fscal            = felec;
1392
1393             fscal            = _mm_and_ps(fscal,cutoff_mask);
1394
1395              /* Update vectorial force */
1396             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1397             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1398             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1399
1400             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1401             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1402             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1403
1404             }
1405
1406             /**************************
1407              * CALCULATE INTERACTIONS *
1408              **************************/
1409
1410             if (gmx_mm_any_lt(rsq10,rcutoff2))
1411             {
1412
1413             /* REACTION-FIELD ELECTROSTATICS */
1414             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1415
1416             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1417
1418             fscal            = felec;
1419
1420             fscal            = _mm_and_ps(fscal,cutoff_mask);
1421
1422              /* Update vectorial force */
1423             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1424             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1425             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1426
1427             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1428             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1429             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1430
1431             }
1432
1433             /**************************
1434              * CALCULATE INTERACTIONS *
1435              **************************/
1436
1437             if (gmx_mm_any_lt(rsq11,rcutoff2))
1438             {
1439
1440             /* REACTION-FIELD ELECTROSTATICS */
1441             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1442
1443             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1444
1445             fscal            = felec;
1446
1447             fscal            = _mm_and_ps(fscal,cutoff_mask);
1448
1449              /* Update vectorial force */
1450             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1451             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1452             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1453
1454             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1455             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1456             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1457
1458             }
1459
1460             /**************************
1461              * CALCULATE INTERACTIONS *
1462              **************************/
1463
1464             if (gmx_mm_any_lt(rsq12,rcutoff2))
1465             {
1466
1467             /* REACTION-FIELD ELECTROSTATICS */
1468             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1469
1470             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1471
1472             fscal            = felec;
1473
1474             fscal            = _mm_and_ps(fscal,cutoff_mask);
1475
1476              /* Update vectorial force */
1477             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1478             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1479             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1480
1481             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1482             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1483             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1484
1485             }
1486
1487             /**************************
1488              * CALCULATE INTERACTIONS *
1489              **************************/
1490
1491             if (gmx_mm_any_lt(rsq20,rcutoff2))
1492             {
1493
1494             /* REACTION-FIELD ELECTROSTATICS */
1495             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1496
1497             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1498
1499             fscal            = felec;
1500
1501             fscal            = _mm_and_ps(fscal,cutoff_mask);
1502
1503              /* Update vectorial force */
1504             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1505             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1506             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1507
1508             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1509             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1510             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1511
1512             }
1513
1514             /**************************
1515              * CALCULATE INTERACTIONS *
1516              **************************/
1517
1518             if (gmx_mm_any_lt(rsq21,rcutoff2))
1519             {
1520
1521             /* REACTION-FIELD ELECTROSTATICS */
1522             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1523
1524             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1525
1526             fscal            = felec;
1527
1528             fscal            = _mm_and_ps(fscal,cutoff_mask);
1529
1530              /* Update vectorial force */
1531             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1532             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1533             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1534
1535             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1536             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1537             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1538
1539             }
1540
1541             /**************************
1542              * CALCULATE INTERACTIONS *
1543              **************************/
1544
1545             if (gmx_mm_any_lt(rsq22,rcutoff2))
1546             {
1547
1548             /* REACTION-FIELD ELECTROSTATICS */
1549             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1550
1551             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1552
1553             fscal            = felec;
1554
1555             fscal            = _mm_and_ps(fscal,cutoff_mask);
1556
1557              /* Update vectorial force */
1558             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1559             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1560             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1561
1562             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1563             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1564             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1565
1566             }
1567
1568             fjptrA             = f+j_coord_offsetA;
1569             fjptrB             = f+j_coord_offsetB;
1570             fjptrC             = f+j_coord_offsetC;
1571             fjptrD             = f+j_coord_offsetD;
1572
1573             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1574                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1575
1576             /* Inner loop uses 304 flops */
1577         }
1578
1579         if(jidx<j_index_end)
1580         {
1581
1582             /* Get j neighbor index, and coordinate index */
1583             jnrlistA         = jjnr[jidx];
1584             jnrlistB         = jjnr[jidx+1];
1585             jnrlistC         = jjnr[jidx+2];
1586             jnrlistD         = jjnr[jidx+3];
1587             /* Sign of each element will be negative for non-real atoms.
1588              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1589              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1590              */
1591             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1592             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1593             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1594             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1595             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1596             j_coord_offsetA  = DIM*jnrA;
1597             j_coord_offsetB  = DIM*jnrB;
1598             j_coord_offsetC  = DIM*jnrC;
1599             j_coord_offsetD  = DIM*jnrD;
1600
1601             /* load j atom coordinates */
1602             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1603                                               x+j_coord_offsetC,x+j_coord_offsetD,
1604                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1605
1606             /* Calculate displacement vector */
1607             dx00             = _mm_sub_ps(ix0,jx0);
1608             dy00             = _mm_sub_ps(iy0,jy0);
1609             dz00             = _mm_sub_ps(iz0,jz0);
1610             dx01             = _mm_sub_ps(ix0,jx1);
1611             dy01             = _mm_sub_ps(iy0,jy1);
1612             dz01             = _mm_sub_ps(iz0,jz1);
1613             dx02             = _mm_sub_ps(ix0,jx2);
1614             dy02             = _mm_sub_ps(iy0,jy2);
1615             dz02             = _mm_sub_ps(iz0,jz2);
1616             dx10             = _mm_sub_ps(ix1,jx0);
1617             dy10             = _mm_sub_ps(iy1,jy0);
1618             dz10             = _mm_sub_ps(iz1,jz0);
1619             dx11             = _mm_sub_ps(ix1,jx1);
1620             dy11             = _mm_sub_ps(iy1,jy1);
1621             dz11             = _mm_sub_ps(iz1,jz1);
1622             dx12             = _mm_sub_ps(ix1,jx2);
1623             dy12             = _mm_sub_ps(iy1,jy2);
1624             dz12             = _mm_sub_ps(iz1,jz2);
1625             dx20             = _mm_sub_ps(ix2,jx0);
1626             dy20             = _mm_sub_ps(iy2,jy0);
1627             dz20             = _mm_sub_ps(iz2,jz0);
1628             dx21             = _mm_sub_ps(ix2,jx1);
1629             dy21             = _mm_sub_ps(iy2,jy1);
1630             dz21             = _mm_sub_ps(iz2,jz1);
1631             dx22             = _mm_sub_ps(ix2,jx2);
1632             dy22             = _mm_sub_ps(iy2,jy2);
1633             dz22             = _mm_sub_ps(iz2,jz2);
1634
1635             /* Calculate squared distance and things based on it */
1636             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1637             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1638             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1639             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1640             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1641             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1642             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1643             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1644             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1645
1646             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1647             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1648             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1649             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1650             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1651             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1652             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1653             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1654             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1655
1656             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1657             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1658             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1659             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1660             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1661             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1662             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1663             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1664             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1665
1666             fjx0             = _mm_setzero_ps();
1667             fjy0             = _mm_setzero_ps();
1668             fjz0             = _mm_setzero_ps();
1669             fjx1             = _mm_setzero_ps();
1670             fjy1             = _mm_setzero_ps();
1671             fjz1             = _mm_setzero_ps();
1672             fjx2             = _mm_setzero_ps();
1673             fjy2             = _mm_setzero_ps();
1674             fjz2             = _mm_setzero_ps();
1675
1676             /**************************
1677              * CALCULATE INTERACTIONS *
1678              **************************/
1679
1680             if (gmx_mm_any_lt(rsq00,rcutoff2))
1681             {
1682
1683             /* REACTION-FIELD ELECTROSTATICS */
1684             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1685
1686             /* LENNARD-JONES DISPERSION/REPULSION */
1687
1688             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1689             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1690
1691             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1692
1693             fscal            = _mm_add_ps(felec,fvdw);
1694
1695             fscal            = _mm_and_ps(fscal,cutoff_mask);
1696
1697             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1698
1699              /* Update vectorial force */
1700             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1701             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1702             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1703
1704             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1705             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1706             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1707
1708             }
1709
1710             /**************************
1711              * CALCULATE INTERACTIONS *
1712              **************************/
1713
1714             if (gmx_mm_any_lt(rsq01,rcutoff2))
1715             {
1716
1717             /* REACTION-FIELD ELECTROSTATICS */
1718             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1719
1720             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1721
1722             fscal            = felec;
1723
1724             fscal            = _mm_and_ps(fscal,cutoff_mask);
1725
1726             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1727
1728              /* Update vectorial force */
1729             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1730             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1731             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1732
1733             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1734             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1735             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1736
1737             }
1738
1739             /**************************
1740              * CALCULATE INTERACTIONS *
1741              **************************/
1742
1743             if (gmx_mm_any_lt(rsq02,rcutoff2))
1744             {
1745
1746             /* REACTION-FIELD ELECTROSTATICS */
1747             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1748
1749             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1750
1751             fscal            = felec;
1752
1753             fscal            = _mm_and_ps(fscal,cutoff_mask);
1754
1755             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1756
1757              /* Update vectorial force */
1758             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1759             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1760             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1761
1762             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1763             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1764             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1765
1766             }
1767
1768             /**************************
1769              * CALCULATE INTERACTIONS *
1770              **************************/
1771
1772             if (gmx_mm_any_lt(rsq10,rcutoff2))
1773             {
1774
1775             /* REACTION-FIELD ELECTROSTATICS */
1776             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1777
1778             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1779
1780             fscal            = felec;
1781
1782             fscal            = _mm_and_ps(fscal,cutoff_mask);
1783
1784             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1785
1786              /* Update vectorial force */
1787             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1788             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1789             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1790
1791             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1792             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1793             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1794
1795             }
1796
1797             /**************************
1798              * CALCULATE INTERACTIONS *
1799              **************************/
1800
1801             if (gmx_mm_any_lt(rsq11,rcutoff2))
1802             {
1803
1804             /* REACTION-FIELD ELECTROSTATICS */
1805             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1806
1807             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1808
1809             fscal            = felec;
1810
1811             fscal            = _mm_and_ps(fscal,cutoff_mask);
1812
1813             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1814
1815              /* Update vectorial force */
1816             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1817             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1818             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1819
1820             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1821             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1822             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1823
1824             }
1825
1826             /**************************
1827              * CALCULATE INTERACTIONS *
1828              **************************/
1829
1830             if (gmx_mm_any_lt(rsq12,rcutoff2))
1831             {
1832
1833             /* REACTION-FIELD ELECTROSTATICS */
1834             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1835
1836             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1837
1838             fscal            = felec;
1839
1840             fscal            = _mm_and_ps(fscal,cutoff_mask);
1841
1842             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1843
1844              /* Update vectorial force */
1845             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1846             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1847             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1848
1849             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1850             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1851             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1852
1853             }
1854
1855             /**************************
1856              * CALCULATE INTERACTIONS *
1857              **************************/
1858
1859             if (gmx_mm_any_lt(rsq20,rcutoff2))
1860             {
1861
1862             /* REACTION-FIELD ELECTROSTATICS */
1863             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1864
1865             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1866
1867             fscal            = felec;
1868
1869             fscal            = _mm_and_ps(fscal,cutoff_mask);
1870
1871             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1872
1873              /* Update vectorial force */
1874             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1875             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1876             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1877
1878             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1879             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1880             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1881
1882             }
1883
1884             /**************************
1885              * CALCULATE INTERACTIONS *
1886              **************************/
1887
1888             if (gmx_mm_any_lt(rsq21,rcutoff2))
1889             {
1890
1891             /* REACTION-FIELD ELECTROSTATICS */
1892             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1893
1894             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1895
1896             fscal            = felec;
1897
1898             fscal            = _mm_and_ps(fscal,cutoff_mask);
1899
1900             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1901
1902              /* Update vectorial force */
1903             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1904             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1905             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1906
1907             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1908             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1909             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1910
1911             }
1912
1913             /**************************
1914              * CALCULATE INTERACTIONS *
1915              **************************/
1916
1917             if (gmx_mm_any_lt(rsq22,rcutoff2))
1918             {
1919
1920             /* REACTION-FIELD ELECTROSTATICS */
1921             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1922
1923             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1924
1925             fscal            = felec;
1926
1927             fscal            = _mm_and_ps(fscal,cutoff_mask);
1928
1929             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1930
1931              /* Update vectorial force */
1932             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1933             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1934             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1935
1936             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1937             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1938             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1939
1940             }
1941
1942             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1943             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1944             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1945             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1946
1947             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1948                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1949
1950             /* Inner loop uses 304 flops */
1951         }
1952
1953         /* End of innermost loop */
1954
1955         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1956                                               f+i_coord_offset,fshift+i_shift_offset);
1957
1958         /* Increment number of inner iterations */
1959         inneriter                  += j_index_end - j_index_start;
1960
1961         /* Outer loop uses 18 flops */
1962     }
1963
1964     /* Increment number of outer iterations */
1965     outeriter        += nri;
1966
1967     /* Update outer/inner flops */
1968
1969     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*304);
1970 }