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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  99     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 100     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 101     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 102     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 103     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 104     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 105     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 113     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 114     __m128           dummy_mask,cutoff_mask;
 115     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 116     __m128           one     = _mm_set1_ps(1.0);
 117     __m128           two     = _mm_set1_ps(2.0);
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = _mm_set1_ps(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     krf              = _mm_set1_ps(fr->ic->k_rf);
 132     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 133     crf              = _mm_set1_ps(fr->ic->c_rf);
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 141     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 142     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     jq0              = _mm_set1_ps(charge[inr+0]);
 146     jq1              = _mm_set1_ps(charge[inr+1]);
 147     jq2              = _mm_set1_ps(charge[inr+2]);
 148     vdwjidx0A        = 2*vdwtype[inr+0];
 149     qq00             = _mm_mul_ps(iq0,jq0);
 150     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 151     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 152     qq01             = _mm_mul_ps(iq0,jq1);
 153     qq02             = _mm_mul_ps(iq0,jq2);
 154     qq10             = _mm_mul_ps(iq1,jq0);
 155     qq11             = _mm_mul_ps(iq1,jq1);
 156     qq12             = _mm_mul_ps(iq1,jq2);
 157     qq20             = _mm_mul_ps(iq2,jq0);
 158     qq21             = _mm_mul_ps(iq2,jq1);
 159     qq22             = _mm_mul_ps(iq2,jq2);
 160
 161     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 162     rcutoff_scalar   = fr->rcoulomb;
 163     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 164     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 165
 166     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 167     rvdw             = _mm_set1_ps(fr->rvdw);
 168
 169     /* Avoid stupid compiler warnings */
 170     jnrA = jnrB = jnrC = jnrD = 0;
 171     j_coord_offsetA = 0;
 172     j_coord_offsetB = 0;
 173     j_coord_offsetC = 0;
 174     j_coord_offsetD = 0;
 175
 176     outeriter        = 0;
 177     inneriter        = 0;
 178
 179     for(iidx=0;iidx<4*DIM;iidx++)
 180     {
 181         scratch[iidx] = 0.0;
 182     }
 183
 184     /* Start outer loop over neighborlists */
 185     for(iidx=0; iidx<nri; iidx++)
 186     {
 187         /* Load shift vector for this list */
 188         i_shift_offset   = DIM*shiftidx[iidx];
 189
 190         /* Load limits for loop over neighbors */
 191         j_index_start    = jindex[iidx];
 192         j_index_end      = jindex[iidx+1];
 193
 194         /* Get outer coordinate index */
 195         inr              = iinr[iidx];
 196         i_coord_offset   = DIM*inr;
 197
 198         /* Load i particle coords and add shift vector */
 199         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 200                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 201
 202         fix0             = _mm_setzero_ps();
 203         fiy0             = _mm_setzero_ps();
 204         fiz0             = _mm_setzero_ps();
 205         fix1             = _mm_setzero_ps();
 206         fiy1             = _mm_setzero_ps();
 207         fiz1             = _mm_setzero_ps();
 208         fix2             = _mm_setzero_ps();
 209         fiy2             = _mm_setzero_ps();
 210         fiz2             = _mm_setzero_ps();
 211
 212         /* Reset potential sums */
 213         velecsum         = _mm_setzero_ps();
 214         vvdwsum          = _mm_setzero_ps();
 215
 216         /* Start inner kernel loop */
 217         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 218         {
 219
 220             /* Get j neighbor index, and coordinate index */
 221             jnrA             = jjnr[jidx];
 222             jnrB             = jjnr[jidx+1];
 223             jnrC             = jjnr[jidx+2];
 224             jnrD             = jjnr[jidx+3];
 225             j_coord_offsetA  = DIM*jnrA;
 226             j_coord_offsetB  = DIM*jnrB;
 227             j_coord_offsetC  = DIM*jnrC;
 228             j_coord_offsetD  = DIM*jnrD;
 229
 230             /* load j atom coordinates */
 231             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 232                                               x+j_coord_offsetC,x+j_coord_offsetD,
 233                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 234
 235             /* Calculate displacement vector */
 236             dx00             = _mm_sub_ps(ix0,jx0);
 237             dy00             = _mm_sub_ps(iy0,jy0);
 238             dz00             = _mm_sub_ps(iz0,jz0);
 239             dx01             = _mm_sub_ps(ix0,jx1);
 240             dy01             = _mm_sub_ps(iy0,jy1);
 241             dz01             = _mm_sub_ps(iz0,jz1);
 242             dx02             = _mm_sub_ps(ix0,jx2);
 243             dy02             = _mm_sub_ps(iy0,jy2);
 244             dz02             = _mm_sub_ps(iz0,jz2);
 245             dx10             = _mm_sub_ps(ix1,jx0);
 246             dy10             = _mm_sub_ps(iy1,jy0);
 247             dz10             = _mm_sub_ps(iz1,jz0);
 248             dx11             = _mm_sub_ps(ix1,jx1);
 249             dy11             = _mm_sub_ps(iy1,jy1);
 250             dz11             = _mm_sub_ps(iz1,jz1);
 251             dx12             = _mm_sub_ps(ix1,jx2);
 252             dy12             = _mm_sub_ps(iy1,jy2);
 253             dz12             = _mm_sub_ps(iz1,jz2);
 254             dx20             = _mm_sub_ps(ix2,jx0);
 255             dy20             = _mm_sub_ps(iy2,jy0);
 256             dz20             = _mm_sub_ps(iz2,jz0);
 257             dx21             = _mm_sub_ps(ix2,jx1);
 258             dy21             = _mm_sub_ps(iy2,jy1);
 259             dz21             = _mm_sub_ps(iz2,jz1);
 260             dx22             = _mm_sub_ps(ix2,jx2);
 261             dy22             = _mm_sub_ps(iy2,jy2);
 262             dz22             = _mm_sub_ps(iz2,jz2);
 263
 264             /* Calculate squared distance and things based on it */
 265             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 266             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 267             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 268             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 269             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 270             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 271             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 272             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 273             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 274
 275             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 276             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 277             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 278             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 279             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 280             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 281             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 282             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 283             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 284
 285             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 286             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 287             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 288             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 289             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 290             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 291             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 292             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 293             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 294
 295             fjx0             = _mm_setzero_ps();
 296             fjy0             = _mm_setzero_ps();
 297             fjz0             = _mm_setzero_ps();
 298             fjx1             = _mm_setzero_ps();
 299             fjy1             = _mm_setzero_ps();
 300             fjz1             = _mm_setzero_ps();
 301             fjx2             = _mm_setzero_ps();
 302             fjy2             = _mm_setzero_ps();
 303             fjz2             = _mm_setzero_ps();
 304
 305             /**************************
 306              * CALCULATE INTERACTIONS *
 307              **************************/
 308
 309             if (gmx_mm_any_lt(rsq00,rcutoff2))
 310             {
 311
 312             /* REACTION-FIELD ELECTROSTATICS */
 313             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 314             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 315
 316             /* LENNARD-JONES DISPERSION/REPULSION */
 317
 318             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 319             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 320             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 321             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 322                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 323             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 324
 325             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 326
 327             /* Update potential sum for this i atom from the interaction with this j atom. */
 328             velec            = _mm_and_ps(velec,cutoff_mask);
 329             velecsum         = _mm_add_ps(velecsum,velec);
 330             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 331             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 332
 333             fscal            = _mm_add_ps(felec,fvdw);
 334
 335             fscal            = _mm_and_ps(fscal,cutoff_mask);
 336
 337              /* Update vectorial force */
 338             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 339             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 340             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 341
 342             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 343             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 344             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 345
 346             }
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             if (gmx_mm_any_lt(rsq01,rcutoff2))
 353             {
 354
 355             /* REACTION-FIELD ELECTROSTATICS */
 356             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 357             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 358
 359             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 360
 361             /* Update potential sum for this i atom from the interaction with this j atom. */
 362             velec            = _mm_and_ps(velec,cutoff_mask);
 363             velecsum         = _mm_add_ps(velecsum,velec);
 364
 365             fscal            = felec;
 366
 367             fscal            = _mm_and_ps(fscal,cutoff_mask);
 368
 369              /* Update vectorial force */
 370             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 371             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 372             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 373
 374             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 375             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 376             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 377
 378             }
 379
 380             /**************************
 381              * CALCULATE INTERACTIONS *
 382              **************************/
 383
 384             if (gmx_mm_any_lt(rsq02,rcutoff2))
 385             {
 386
 387             /* REACTION-FIELD ELECTROSTATICS */
 388             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 389             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 390
 391             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 392
 393             /* Update potential sum for this i atom from the interaction with this j atom. */
 394             velec            = _mm_and_ps(velec,cutoff_mask);
 395             velecsum         = _mm_add_ps(velecsum,velec);
 396
 397             fscal            = felec;
 398
 399             fscal            = _mm_and_ps(fscal,cutoff_mask);
 400
 401              /* Update vectorial force */
 402             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 403             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 404             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 405
 406             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 407             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 408             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 409
 410             }
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             if (gmx_mm_any_lt(rsq10,rcutoff2))
 417             {
 418
 419             /* REACTION-FIELD ELECTROSTATICS */
 420             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 421             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 422
 423             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 424
 425             /* Update potential sum for this i atom from the interaction with this j atom. */
 426             velec            = _mm_and_ps(velec,cutoff_mask);
 427             velecsum         = _mm_add_ps(velecsum,velec);
 428
 429             fscal            = felec;
 430
 431             fscal            = _mm_and_ps(fscal,cutoff_mask);
 432
 433              /* Update vectorial force */
 434             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 435             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 436             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 437
 438             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 439             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 440             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 441
 442             }
 443
 444             /**************************
 445              * CALCULATE INTERACTIONS *
 446              **************************/
 447
 448             if (gmx_mm_any_lt(rsq11,rcutoff2))
 449             {
 450
 451             /* REACTION-FIELD ELECTROSTATICS */
 452             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 453             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 454
 455             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 456
 457             /* Update potential sum for this i atom from the interaction with this j atom. */
 458             velec            = _mm_and_ps(velec,cutoff_mask);
 459             velecsum         = _mm_add_ps(velecsum,velec);
 460
 461             fscal            = felec;
 462
 463             fscal            = _mm_and_ps(fscal,cutoff_mask);
 464
 465              /* Update vectorial force */
 466             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 467             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 468             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 469
 470             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 471             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 472             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 473
 474             }
 475
 476             /**************************
 477              * CALCULATE INTERACTIONS *
 478              **************************/
 479
 480             if (gmx_mm_any_lt(rsq12,rcutoff2))
 481             {
 482
 483             /* REACTION-FIELD ELECTROSTATICS */
 484             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 485             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 486
 487             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 488
 489             /* Update potential sum for this i atom from the interaction with this j atom. */
 490             velec            = _mm_and_ps(velec,cutoff_mask);
 491             velecsum         = _mm_add_ps(velecsum,velec);
 492
 493             fscal            = felec;
 494
 495             fscal            = _mm_and_ps(fscal,cutoff_mask);
 496
 497              /* Update vectorial force */
 498             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 499             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 500             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 501
 502             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 503             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 504             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 505
 506             }
 507
 508             /**************************
 509              * CALCULATE INTERACTIONS *
 510              **************************/
 511
 512             if (gmx_mm_any_lt(rsq20,rcutoff2))
 513             {
 514
 515             /* REACTION-FIELD ELECTROSTATICS */
 516             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 517             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 518
 519             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 520
 521             /* Update potential sum for this i atom from the interaction with this j atom. */
 522             velec            = _mm_and_ps(velec,cutoff_mask);
 523             velecsum         = _mm_add_ps(velecsum,velec);
 524
 525             fscal            = felec;
 526
 527             fscal            = _mm_and_ps(fscal,cutoff_mask);
 528
 529              /* Update vectorial force */
 530             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 531             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 532             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 533
 534             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 535             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 536             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 537
 538             }
 539
 540             /**************************
 541              * CALCULATE INTERACTIONS *
 542              **************************/
 543
 544             if (gmx_mm_any_lt(rsq21,rcutoff2))
 545             {
 546
 547             /* REACTION-FIELD ELECTROSTATICS */
 548             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 549             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 550
 551             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 552
 553             /* Update potential sum for this i atom from the interaction with this j atom. */
 554             velec            = _mm_and_ps(velec,cutoff_mask);
 555             velecsum         = _mm_add_ps(velecsum,velec);
 556
 557             fscal            = felec;
 558
 559             fscal            = _mm_and_ps(fscal,cutoff_mask);
 560
 561              /* Update vectorial force */
 562             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 563             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 564             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 565
 566             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 567             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 568             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 569
 570             }
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             if (gmx_mm_any_lt(rsq22,rcutoff2))
 577             {
 578
 579             /* REACTION-FIELD ELECTROSTATICS */
 580             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 581             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 582
 583             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 584
 585             /* Update potential sum for this i atom from the interaction with this j atom. */
 586             velec            = _mm_and_ps(velec,cutoff_mask);
 587             velecsum         = _mm_add_ps(velecsum,velec);
 588
 589             fscal            = felec;
 590
 591             fscal            = _mm_and_ps(fscal,cutoff_mask);
 592
 593              /* Update vectorial force */
 594             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 595             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 596             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 597
 598             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 599             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 600             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 601
 602             }
 603
 604             fjptrA             = f+j_coord_offsetA;
 605             fjptrB             = f+j_coord_offsetB;
 606             fjptrC             = f+j_coord_offsetC;
 607             fjptrD             = f+j_coord_offsetD;
 608
 609             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 610                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 611
 612             /* Inner loop uses 369 flops */
 613         }
 614
 615         if(jidx<j_index_end)
 616         {
 617
 618             /* Get j neighbor index, and coordinate index */
 619             jnrlistA         = jjnr[jidx];
 620             jnrlistB         = jjnr[jidx+1];
 621             jnrlistC         = jjnr[jidx+2];
 622             jnrlistD         = jjnr[jidx+3];
 623             /* Sign of each element will be negative for non-real atoms.
 624              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 625              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 626              */
 627             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 628             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 629             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 630             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 631             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 632             j_coord_offsetA  = DIM*jnrA;
 633             j_coord_offsetB  = DIM*jnrB;
 634             j_coord_offsetC  = DIM*jnrC;
 635             j_coord_offsetD  = DIM*jnrD;
 636
 637             /* load j atom coordinates */
 638             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 639                                               x+j_coord_offsetC,x+j_coord_offsetD,
 640                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 641
 642             /* Calculate displacement vector */
 643             dx00             = _mm_sub_ps(ix0,jx0);
 644             dy00             = _mm_sub_ps(iy0,jy0);
 645             dz00             = _mm_sub_ps(iz0,jz0);
 646             dx01             = _mm_sub_ps(ix0,jx1);
 647             dy01             = _mm_sub_ps(iy0,jy1);
 648             dz01             = _mm_sub_ps(iz0,jz1);
 649             dx02             = _mm_sub_ps(ix0,jx2);
 650             dy02             = _mm_sub_ps(iy0,jy2);
 651             dz02             = _mm_sub_ps(iz0,jz2);
 652             dx10             = _mm_sub_ps(ix1,jx0);
 653             dy10             = _mm_sub_ps(iy1,jy0);
 654             dz10             = _mm_sub_ps(iz1,jz0);
 655             dx11             = _mm_sub_ps(ix1,jx1);
 656             dy11             = _mm_sub_ps(iy1,jy1);
 657             dz11             = _mm_sub_ps(iz1,jz1);
 658             dx12             = _mm_sub_ps(ix1,jx2);
 659             dy12             = _mm_sub_ps(iy1,jy2);
 660             dz12             = _mm_sub_ps(iz1,jz2);
 661             dx20             = _mm_sub_ps(ix2,jx0);
 662             dy20             = _mm_sub_ps(iy2,jy0);
 663             dz20             = _mm_sub_ps(iz2,jz0);
 664             dx21             = _mm_sub_ps(ix2,jx1);
 665             dy21             = _mm_sub_ps(iy2,jy1);
 666             dz21             = _mm_sub_ps(iz2,jz1);
 667             dx22             = _mm_sub_ps(ix2,jx2);
 668             dy22             = _mm_sub_ps(iy2,jy2);
 669             dz22             = _mm_sub_ps(iz2,jz2);
 670
 671             /* Calculate squared distance and things based on it */
 672             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 673             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 674             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 675             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 676             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 677             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 678             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 679             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 680             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 681
 682             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 683             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 684             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 685             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 686             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 687             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 688             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 689             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 690             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 691
 692             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 693             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 694             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 695             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 696             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 697             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 698             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 699             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 700             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 701
 702             fjx0             = _mm_setzero_ps();
 703             fjy0             = _mm_setzero_ps();
 704             fjz0             = _mm_setzero_ps();
 705             fjx1             = _mm_setzero_ps();
 706             fjy1             = _mm_setzero_ps();
 707             fjz1             = _mm_setzero_ps();
 708             fjx2             = _mm_setzero_ps();
 709             fjy2             = _mm_setzero_ps();
 710             fjz2             = _mm_setzero_ps();
 711
 712             /**************************
 713              * CALCULATE INTERACTIONS *
 714              **************************/
 715
 716             if (gmx_mm_any_lt(rsq00,rcutoff2))
 717             {
 718
 719             /* REACTION-FIELD ELECTROSTATICS */
 720             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 721             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 722
 723             /* LENNARD-JONES DISPERSION/REPULSION */
 724
 725             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 726             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 727             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 728             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 729                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 730             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 731
 732             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 733
 734             /* Update potential sum for this i atom from the interaction with this j atom. */
 735             velec            = _mm_and_ps(velec,cutoff_mask);
 736             velec            = _mm_andnot_ps(dummy_mask,velec);
 737             velecsum         = _mm_add_ps(velecsum,velec);
 738             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 739             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 740             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 741
 742             fscal            = _mm_add_ps(felec,fvdw);
 743
 744             fscal            = _mm_and_ps(fscal,cutoff_mask);
 745
 746             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 747
 748              /* Update vectorial force */
 749             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 750             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 751             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 752
 753             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 754             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 755             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 756
 757             }
 758
 759             /**************************
 760              * CALCULATE INTERACTIONS *
 761              **************************/
 762
 763             if (gmx_mm_any_lt(rsq01,rcutoff2))
 764             {
 765
 766             /* REACTION-FIELD ELECTROSTATICS */
 767             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 768             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 769
 770             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 771
 772             /* Update potential sum for this i atom from the interaction with this j atom. */
 773             velec            = _mm_and_ps(velec,cutoff_mask);
 774             velec            = _mm_andnot_ps(dummy_mask,velec);
 775             velecsum         = _mm_add_ps(velecsum,velec);
 776
 777             fscal            = felec;
 778
 779             fscal            = _mm_and_ps(fscal,cutoff_mask);
 780
 781             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 782
 783              /* Update vectorial force */
 784             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 785             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 786             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 787
 788             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 789             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 790             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 791
 792             }
 793
 794             /**************************
 795              * CALCULATE INTERACTIONS *
 796              **************************/
 797
 798             if (gmx_mm_any_lt(rsq02,rcutoff2))
 799             {
 800
 801             /* REACTION-FIELD ELECTROSTATICS */
 802             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 803             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 804
 805             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 806
 807             /* Update potential sum for this i atom from the interaction with this j atom. */
 808             velec            = _mm_and_ps(velec,cutoff_mask);
 809             velec            = _mm_andnot_ps(dummy_mask,velec);
 810             velecsum         = _mm_add_ps(velecsum,velec);
 811
 812             fscal            = felec;
 813
 814             fscal            = _mm_and_ps(fscal,cutoff_mask);
 815
 816             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 817
 818              /* Update vectorial force */
 819             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 820             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 821             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 822
 823             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 824             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 825             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 826
 827             }
 828
 829             /**************************
 830              * CALCULATE INTERACTIONS *
 831              **************************/
 832
 833             if (gmx_mm_any_lt(rsq10,rcutoff2))
 834             {
 835
 836             /* REACTION-FIELD ELECTROSTATICS */
 837             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 838             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 839
 840             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 841
 842             /* Update potential sum for this i atom from the interaction with this j atom. */
 843             velec            = _mm_and_ps(velec,cutoff_mask);
 844             velec            = _mm_andnot_ps(dummy_mask,velec);
 845             velecsum         = _mm_add_ps(velecsum,velec);
 846
 847             fscal            = felec;
 848
 849             fscal            = _mm_and_ps(fscal,cutoff_mask);
 850
 851             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 852
 853              /* Update vectorial force */
 854             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 855             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 856             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 857
 858             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 859             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 860             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 861
 862             }
 863
 864             /**************************
 865              * CALCULATE INTERACTIONS *
 866              **************************/
 867
 868             if (gmx_mm_any_lt(rsq11,rcutoff2))
 869             {
 870
 871             /* REACTION-FIELD ELECTROSTATICS */
 872             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 873             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 874
 875             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 876
 877             /* Update potential sum for this i atom from the interaction with this j atom. */
 878             velec            = _mm_and_ps(velec,cutoff_mask);
 879             velec            = _mm_andnot_ps(dummy_mask,velec);
 880             velecsum         = _mm_add_ps(velecsum,velec);
 881
 882             fscal            = felec;
 883
 884             fscal            = _mm_and_ps(fscal,cutoff_mask);
 885
 886             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 887
 888              /* Update vectorial force */
 889             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 890             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 891             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 892
 893             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 894             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 895             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 896
 897             }
 898
 899             /**************************
 900              * CALCULATE INTERACTIONS *
 901              **************************/
 902
 903             if (gmx_mm_any_lt(rsq12,rcutoff2))
 904             {
 905
 906             /* REACTION-FIELD ELECTROSTATICS */
 907             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 908             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 909
 910             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 911
 912             /* Update potential sum for this i atom from the interaction with this j atom. */
 913             velec            = _mm_and_ps(velec,cutoff_mask);
 914             velec            = _mm_andnot_ps(dummy_mask,velec);
 915             velecsum         = _mm_add_ps(velecsum,velec);
 916
 917             fscal            = felec;
 918
 919             fscal            = _mm_and_ps(fscal,cutoff_mask);
 920
 921             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 922
 923              /* Update vectorial force */
 924             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 925             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 926             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 927
 928             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 929             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 930             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 931
 932             }
 933
 934             /**************************
 935              * CALCULATE INTERACTIONS *
 936              **************************/
 937
 938             if (gmx_mm_any_lt(rsq20,rcutoff2))
 939             {
 940
 941             /* REACTION-FIELD ELECTROSTATICS */
 942             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 943             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 944
 945             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 946
 947             /* Update potential sum for this i atom from the interaction with this j atom. */
 948             velec            = _mm_and_ps(velec,cutoff_mask);
 949             velec            = _mm_andnot_ps(dummy_mask,velec);
 950             velecsum         = _mm_add_ps(velecsum,velec);
 951
 952             fscal            = felec;
 953
 954             fscal            = _mm_and_ps(fscal,cutoff_mask);
 955
 956             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 957
 958              /* Update vectorial force */
 959             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 960             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 961             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 962
 963             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 964             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 965             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 966
 967             }
 968
 969             /**************************
 970              * CALCULATE INTERACTIONS *
 971              **************************/
 972
 973             if (gmx_mm_any_lt(rsq21,rcutoff2))
 974             {
 975
 976             /* REACTION-FIELD ELECTROSTATICS */
 977             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 978             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 979
 980             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 981
 982             /* Update potential sum for this i atom from the interaction with this j atom. */
 983             velec            = _mm_and_ps(velec,cutoff_mask);
 984             velec            = _mm_andnot_ps(dummy_mask,velec);
 985             velecsum         = _mm_add_ps(velecsum,velec);
 986
 987             fscal            = felec;
 988
 989             fscal            = _mm_and_ps(fscal,cutoff_mask);
 990
 991             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 992
 993              /* Update vectorial force */
 994             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 995             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 996             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 997
 998             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 999             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1000             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1001
1002             }
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             if (gmx_mm_any_lt(rsq22,rcutoff2))
1009             {
1010
1011             /* REACTION-FIELD ELECTROSTATICS */
1012             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1013             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1014
1015             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1016
1017             /* Update potential sum for this i atom from the interaction with this j atom. */
1018             velec            = _mm_and_ps(velec,cutoff_mask);
1019             velec            = _mm_andnot_ps(dummy_mask,velec);
1020             velecsum         = _mm_add_ps(velecsum,velec);
1021
1022             fscal            = felec;
1023
1024             fscal            = _mm_and_ps(fscal,cutoff_mask);
1025
1026             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1027
1028              /* Update vectorial force */
1029             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1030             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1031             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1032
1033             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1034             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1035             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1036
1037             }
1038
1039             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1040             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1041             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1042             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1043
1044             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1045                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1046
1047             /* Inner loop uses 369 flops */
1048         }
1049
1050         /* End of innermost loop */
1051
1052         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1053                                               f+i_coord_offset,fshift+i_shift_offset);
1054
1055         ggid                        = gid[iidx];
1056         /* Update potential energies */
1057         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1058         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1059
1060         /* Increment number of inner iterations */
1061         inneriter                  += j_index_end - j_index_start;
1062
1063         /* Outer loop uses 20 flops */
1064     }
1065
1066     /* Increment number of outer iterations */
1067     outeriter        += nri;
1068
1069     /* Update outer/inner flops */
1070
1071     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*369);
1072 }
1073 /*
1074  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_single
1075  * Electrostatics interaction: ReactionField
1076  * VdW interaction:            LennardJones
1077  * Geometry:                   Water3-Water3
1078  * Calculate force/pot:        Force
1079  */
1080 void
1081 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_single
1082                     (t_nblist                    * gmx_restrict       nlist,
1083                      rvec                        * gmx_restrict          xx,
1084                      rvec                        * gmx_restrict          ff,
1085                      t_forcerec                  * gmx_restrict          fr,
1086                      t_mdatoms                   * gmx_restrict     mdatoms,
1087                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1088                      t_nrnb                      * gmx_restrict        nrnb)
1089 {
1090     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1091      * just 0 for non-waters.
1092      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1093      * jnr indices corresponding to data put in the four positions in the SIMD register.
1094      */
1095     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1096     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1097     int              jnrA,jnrB,jnrC,jnrD;
1098     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1099     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1100     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1101     real             rcutoff_scalar;
1102     real             *shiftvec,*fshift,*x,*f;
1103     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1104     real             scratch[4*DIM];
1105     __m128           fscal,rcutoff,rcutoff2,jidxall;
1106     int              vdwioffset0;
1107     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1108     int              vdwioffset1;
1109     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1110     int              vdwioffset2;
1111     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1112     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1113     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1114     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1115     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1116     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1117     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1118     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1119     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1120     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1121     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1122     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1123     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1124     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1125     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1126     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1127     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1128     real             *charge;
1129     int              nvdwtype;
1130     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1131     int              *vdwtype;
1132     real             *vdwparam;
1133     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1134     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1135     __m128           dummy_mask,cutoff_mask;
1136     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1137     __m128           one     = _mm_set1_ps(1.0);
1138     __m128           two     = _mm_set1_ps(2.0);
1139     x                = xx[0];
1140     f                = ff[0];
1141
1142     nri              = nlist->nri;
1143     iinr             = nlist->iinr;
1144     jindex           = nlist->jindex;
1145     jjnr             = nlist->jjnr;
1146     shiftidx         = nlist->shift;
1147     gid              = nlist->gid;
1148     shiftvec         = fr->shift_vec[0];
1149     fshift           = fr->fshift[0];
1150     facel            = _mm_set1_ps(fr->epsfac);
1151     charge           = mdatoms->chargeA;
1152     krf              = _mm_set1_ps(fr->ic->k_rf);
1153     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1154     crf              = _mm_set1_ps(fr->ic->c_rf);
1155     nvdwtype         = fr->ntype;
1156     vdwparam         = fr->nbfp;
1157     vdwtype          = mdatoms->typeA;
1158
1159     /* Setup water-specific parameters */
1160     inr              = nlist->iinr[0];
1161     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1162     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1163     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1164     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1165
1166     jq0              = _mm_set1_ps(charge[inr+0]);
1167     jq1              = _mm_set1_ps(charge[inr+1]);
1168     jq2              = _mm_set1_ps(charge[inr+2]);
1169     vdwjidx0A        = 2*vdwtype[inr+0];
1170     qq00             = _mm_mul_ps(iq0,jq0);
1171     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1172     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1173     qq01             = _mm_mul_ps(iq0,jq1);
1174     qq02             = _mm_mul_ps(iq0,jq2);
1175     qq10             = _mm_mul_ps(iq1,jq0);
1176     qq11             = _mm_mul_ps(iq1,jq1);
1177     qq12             = _mm_mul_ps(iq1,jq2);
1178     qq20             = _mm_mul_ps(iq2,jq0);
1179     qq21             = _mm_mul_ps(iq2,jq1);
1180     qq22             = _mm_mul_ps(iq2,jq2);
1181
1182     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1183     rcutoff_scalar   = fr->rcoulomb;
1184     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1185     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1186
1187     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
1188     rvdw             = _mm_set1_ps(fr->rvdw);
1189
1190     /* Avoid stupid compiler warnings */
1191     jnrA = jnrB = jnrC = jnrD = 0;
1192     j_coord_offsetA = 0;
1193     j_coord_offsetB = 0;
1194     j_coord_offsetC = 0;
1195     j_coord_offsetD = 0;
1196
1197     outeriter        = 0;
1198     inneriter        = 0;
1199
1200     for(iidx=0;iidx<4*DIM;iidx++)
1201     {
1202         scratch[iidx] = 0.0;
1203     }
1204
1205     /* Start outer loop over neighborlists */
1206     for(iidx=0; iidx<nri; iidx++)
1207     {
1208         /* Load shift vector for this list */
1209         i_shift_offset   = DIM*shiftidx[iidx];
1210
1211         /* Load limits for loop over neighbors */
1212         j_index_start    = jindex[iidx];
1213         j_index_end      = jindex[iidx+1];
1214
1215         /* Get outer coordinate index */
1216         inr              = iinr[iidx];
1217         i_coord_offset   = DIM*inr;
1218
1219         /* Load i particle coords and add shift vector */
1220         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1221                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1222
1223         fix0             = _mm_setzero_ps();
1224         fiy0             = _mm_setzero_ps();
1225         fiz0             = _mm_setzero_ps();
1226         fix1             = _mm_setzero_ps();
1227         fiy1             = _mm_setzero_ps();
1228         fiz1             = _mm_setzero_ps();
1229         fix2             = _mm_setzero_ps();
1230         fiy2             = _mm_setzero_ps();
1231         fiz2             = _mm_setzero_ps();
1232
1233         /* Start inner kernel loop */
1234         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1235         {
1236
1237             /* Get j neighbor index, and coordinate index */
1238             jnrA             = jjnr[jidx];
1239             jnrB             = jjnr[jidx+1];
1240             jnrC             = jjnr[jidx+2];
1241             jnrD             = jjnr[jidx+3];
1242             j_coord_offsetA  = DIM*jnrA;
1243             j_coord_offsetB  = DIM*jnrB;
1244             j_coord_offsetC  = DIM*jnrC;
1245             j_coord_offsetD  = DIM*jnrD;
1246
1247             /* load j atom coordinates */
1248             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1249                                               x+j_coord_offsetC,x+j_coord_offsetD,
1250                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1251
1252             /* Calculate displacement vector */
1253             dx00             = _mm_sub_ps(ix0,jx0);
1254             dy00             = _mm_sub_ps(iy0,jy0);
1255             dz00             = _mm_sub_ps(iz0,jz0);
1256             dx01             = _mm_sub_ps(ix0,jx1);
1257             dy01             = _mm_sub_ps(iy0,jy1);
1258             dz01             = _mm_sub_ps(iz0,jz1);
1259             dx02             = _mm_sub_ps(ix0,jx2);
1260             dy02             = _mm_sub_ps(iy0,jy2);
1261             dz02             = _mm_sub_ps(iz0,jz2);
1262             dx10             = _mm_sub_ps(ix1,jx0);
1263             dy10             = _mm_sub_ps(iy1,jy0);
1264             dz10             = _mm_sub_ps(iz1,jz0);
1265             dx11             = _mm_sub_ps(ix1,jx1);
1266             dy11             = _mm_sub_ps(iy1,jy1);
1267             dz11             = _mm_sub_ps(iz1,jz1);
1268             dx12             = _mm_sub_ps(ix1,jx2);
1269             dy12             = _mm_sub_ps(iy1,jy2);
1270             dz12             = _mm_sub_ps(iz1,jz2);
1271             dx20             = _mm_sub_ps(ix2,jx0);
1272             dy20             = _mm_sub_ps(iy2,jy0);
1273             dz20             = _mm_sub_ps(iz2,jz0);
1274             dx21             = _mm_sub_ps(ix2,jx1);
1275             dy21             = _mm_sub_ps(iy2,jy1);
1276             dz21             = _mm_sub_ps(iz2,jz1);
1277             dx22             = _mm_sub_ps(ix2,jx2);
1278             dy22             = _mm_sub_ps(iy2,jy2);
1279             dz22             = _mm_sub_ps(iz2,jz2);
1280
1281             /* Calculate squared distance and things based on it */
1282             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1283             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1284             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1285             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1286             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1287             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1288             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1289             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1290             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1291
1292             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1293             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1294             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1295             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1296             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1297             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1298             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1299             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1300             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1301
1302             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1303             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1304             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1305             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1306             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1307             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1308             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1309             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1310             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1311
1312             fjx0             = _mm_setzero_ps();
1313             fjy0             = _mm_setzero_ps();
1314             fjz0             = _mm_setzero_ps();
1315             fjx1             = _mm_setzero_ps();
1316             fjy1             = _mm_setzero_ps();
1317             fjz1             = _mm_setzero_ps();
1318             fjx2             = _mm_setzero_ps();
1319             fjy2             = _mm_setzero_ps();
1320             fjz2             = _mm_setzero_ps();
1321
1322             /**************************
1323              * CALCULATE INTERACTIONS *
1324              **************************/
1325
1326             if (gmx_mm_any_lt(rsq00,rcutoff2))
1327             {
1328
1329             /* REACTION-FIELD ELECTROSTATICS */
1330             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1331
1332             /* LENNARD-JONES DISPERSION/REPULSION */
1333
1334             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1335             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1336
1337             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1338
1339             fscal            = _mm_add_ps(felec,fvdw);
1340
1341             fscal            = _mm_and_ps(fscal,cutoff_mask);
1342
1343              /* Update vectorial force */
1344             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1345             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1346             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1347
1348             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1349             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1350             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1351
1352             }
1353
1354             /**************************
1355              * CALCULATE INTERACTIONS *
1356              **************************/
1357
1358             if (gmx_mm_any_lt(rsq01,rcutoff2))
1359             {
1360
1361             /* REACTION-FIELD ELECTROSTATICS */
1362             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1363
1364             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1365
1366             fscal            = felec;
1367
1368             fscal            = _mm_and_ps(fscal,cutoff_mask);
1369
1370              /* Update vectorial force */
1371             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1372             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1373             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1374
1375             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1376             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1377             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1378
1379             }
1380
1381             /**************************
1382              * CALCULATE INTERACTIONS *
1383              **************************/
1384
1385             if (gmx_mm_any_lt(rsq02,rcutoff2))
1386             {
1387
1388             /* REACTION-FIELD ELECTROSTATICS */
1389             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1390
1391             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1392
1393             fscal            = felec;
1394
1395             fscal            = _mm_and_ps(fscal,cutoff_mask);
1396
1397              /* Update vectorial force */
1398             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1399             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1400             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1401
1402             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1403             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1404             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1405
1406             }
1407
1408             /**************************
1409              * CALCULATE INTERACTIONS *
1410              **************************/
1411
1412             if (gmx_mm_any_lt(rsq10,rcutoff2))
1413             {
1414
1415             /* REACTION-FIELD ELECTROSTATICS */
1416             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1417
1418             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1419
1420             fscal            = felec;
1421
1422             fscal            = _mm_and_ps(fscal,cutoff_mask);
1423
1424              /* Update vectorial force */
1425             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1426             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1427             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1428
1429             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1430             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1431             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1432
1433             }
1434
1435             /**************************
1436              * CALCULATE INTERACTIONS *
1437              **************************/
1438
1439             if (gmx_mm_any_lt(rsq11,rcutoff2))
1440             {
1441
1442             /* REACTION-FIELD ELECTROSTATICS */
1443             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1444
1445             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1446
1447             fscal            = felec;
1448
1449             fscal            = _mm_and_ps(fscal,cutoff_mask);
1450
1451              /* Update vectorial force */
1452             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1453             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1454             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1455
1456             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1457             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1458             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1459
1460             }
1461
1462             /**************************
1463              * CALCULATE INTERACTIONS *
1464              **************************/
1465
1466             if (gmx_mm_any_lt(rsq12,rcutoff2))
1467             {
1468
1469             /* REACTION-FIELD ELECTROSTATICS */
1470             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1471
1472             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1473
1474             fscal            = felec;
1475
1476             fscal            = _mm_and_ps(fscal,cutoff_mask);
1477
1478              /* Update vectorial force */
1479             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1480             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1481             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1482
1483             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1484             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1485             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1486
1487             }
1488
1489             /**************************
1490              * CALCULATE INTERACTIONS *
1491              **************************/
1492
1493             if (gmx_mm_any_lt(rsq20,rcutoff2))
1494             {
1495
1496             /* REACTION-FIELD ELECTROSTATICS */
1497             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1498
1499             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1500
1501             fscal            = felec;
1502
1503             fscal            = _mm_and_ps(fscal,cutoff_mask);
1504
1505              /* Update vectorial force */
1506             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1507             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1508             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1509
1510             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1511             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1512             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1513
1514             }
1515
1516             /**************************
1517              * CALCULATE INTERACTIONS *
1518              **************************/
1519
1520             if (gmx_mm_any_lt(rsq21,rcutoff2))
1521             {
1522
1523             /* REACTION-FIELD ELECTROSTATICS */
1524             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1525
1526             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1527
1528             fscal            = felec;
1529
1530             fscal            = _mm_and_ps(fscal,cutoff_mask);
1531
1532              /* Update vectorial force */
1533             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1534             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1535             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1536
1537             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1538             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1539             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1540
1541             }
1542
1543             /**************************
1544              * CALCULATE INTERACTIONS *
1545              **************************/
1546
1547             if (gmx_mm_any_lt(rsq22,rcutoff2))
1548             {
1549
1550             /* REACTION-FIELD ELECTROSTATICS */
1551             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1552
1553             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1554
1555             fscal            = felec;
1556
1557             fscal            = _mm_and_ps(fscal,cutoff_mask);
1558
1559              /* Update vectorial force */
1560             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1561             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1562             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1563
1564             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1565             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1566             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1567
1568             }
1569
1570             fjptrA             = f+j_coord_offsetA;
1571             fjptrB             = f+j_coord_offsetB;
1572             fjptrC             = f+j_coord_offsetC;
1573             fjptrD             = f+j_coord_offsetD;
1574
1575             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1576                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1577
1578             /* Inner loop uses 304 flops */
1579         }
1580
1581         if(jidx<j_index_end)
1582         {
1583
1584             /* Get j neighbor index, and coordinate index */
1585             jnrlistA         = jjnr[jidx];
1586             jnrlistB         = jjnr[jidx+1];
1587             jnrlistC         = jjnr[jidx+2];
1588             jnrlistD         = jjnr[jidx+3];
1589             /* Sign of each element will be negative for non-real atoms.
1590              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1591              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1592              */
1593             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1594             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1595             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1596             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1597             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1598             j_coord_offsetA  = DIM*jnrA;
1599             j_coord_offsetB  = DIM*jnrB;
1600             j_coord_offsetC  = DIM*jnrC;
1601             j_coord_offsetD  = DIM*jnrD;
1602
1603             /* load j atom coordinates */
1604             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1605                                               x+j_coord_offsetC,x+j_coord_offsetD,
1606                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1607
1608             /* Calculate displacement vector */
1609             dx00             = _mm_sub_ps(ix0,jx0);
1610             dy00             = _mm_sub_ps(iy0,jy0);
1611             dz00             = _mm_sub_ps(iz0,jz0);
1612             dx01             = _mm_sub_ps(ix0,jx1);
1613             dy01             = _mm_sub_ps(iy0,jy1);
1614             dz01             = _mm_sub_ps(iz0,jz1);
1615             dx02             = _mm_sub_ps(ix0,jx2);
1616             dy02             = _mm_sub_ps(iy0,jy2);
1617             dz02             = _mm_sub_ps(iz0,jz2);
1618             dx10             = _mm_sub_ps(ix1,jx0);
1619             dy10             = _mm_sub_ps(iy1,jy0);
1620             dz10             = _mm_sub_ps(iz1,jz0);
1621             dx11             = _mm_sub_ps(ix1,jx1);
1622             dy11             = _mm_sub_ps(iy1,jy1);
1623             dz11             = _mm_sub_ps(iz1,jz1);
1624             dx12             = _mm_sub_ps(ix1,jx2);
1625             dy12             = _mm_sub_ps(iy1,jy2);
1626             dz12             = _mm_sub_ps(iz1,jz2);
1627             dx20             = _mm_sub_ps(ix2,jx0);
1628             dy20             = _mm_sub_ps(iy2,jy0);
1629             dz20             = _mm_sub_ps(iz2,jz0);
1630             dx21             = _mm_sub_ps(ix2,jx1);
1631             dy21             = _mm_sub_ps(iy2,jy1);
1632             dz21             = _mm_sub_ps(iz2,jz1);
1633             dx22             = _mm_sub_ps(ix2,jx2);
1634             dy22             = _mm_sub_ps(iy2,jy2);
1635             dz22             = _mm_sub_ps(iz2,jz2);
1636
1637             /* Calculate squared distance and things based on it */
1638             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1639             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1640             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1641             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1642             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1643             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1644             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1645             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1646             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1647
1648             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1649             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1650             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1651             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1652             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1653             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1654             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1655             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1656             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1657
1658             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1659             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1660             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1661             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1662             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1663             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1664             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1665             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1666             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1667
1668             fjx0             = _mm_setzero_ps();
1669             fjy0             = _mm_setzero_ps();
1670             fjz0             = _mm_setzero_ps();
1671             fjx1             = _mm_setzero_ps();
1672             fjy1             = _mm_setzero_ps();
1673             fjz1             = _mm_setzero_ps();
1674             fjx2             = _mm_setzero_ps();
1675             fjy2             = _mm_setzero_ps();
1676             fjz2             = _mm_setzero_ps();
1677
1678             /**************************
1679              * CALCULATE INTERACTIONS *
1680              **************************/
1681
1682             if (gmx_mm_any_lt(rsq00,rcutoff2))
1683             {
1684
1685             /* REACTION-FIELD ELECTROSTATICS */
1686             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1687
1688             /* LENNARD-JONES DISPERSION/REPULSION */
1689
1690             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1691             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1692
1693             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1694
1695             fscal            = _mm_add_ps(felec,fvdw);
1696
1697             fscal            = _mm_and_ps(fscal,cutoff_mask);
1698
1699             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1700
1701              /* Update vectorial force */
1702             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1703             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1704             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1705
1706             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1707             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1708             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1709
1710             }
1711
1712             /**************************
1713              * CALCULATE INTERACTIONS *
1714              **************************/
1715
1716             if (gmx_mm_any_lt(rsq01,rcutoff2))
1717             {
1718
1719             /* REACTION-FIELD ELECTROSTATICS */
1720             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1721
1722             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1723
1724             fscal            = felec;
1725
1726             fscal            = _mm_and_ps(fscal,cutoff_mask);
1727
1728             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1729
1730              /* Update vectorial force */
1731             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1732             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1733             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1734
1735             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1736             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1737             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1738
1739             }
1740
1741             /**************************
1742              * CALCULATE INTERACTIONS *
1743              **************************/
1744
1745             if (gmx_mm_any_lt(rsq02,rcutoff2))
1746             {
1747
1748             /* REACTION-FIELD ELECTROSTATICS */
1749             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1750
1751             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1752
1753             fscal            = felec;
1754
1755             fscal            = _mm_and_ps(fscal,cutoff_mask);
1756
1757             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1758
1759              /* Update vectorial force */
1760             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1761             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1762             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1763
1764             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1765             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1766             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1767
1768             }
1769
1770             /**************************
1771              * CALCULATE INTERACTIONS *
1772              **************************/
1773
1774             if (gmx_mm_any_lt(rsq10,rcutoff2))
1775             {
1776
1777             /* REACTION-FIELD ELECTROSTATICS */
1778             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1779
1780             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1781
1782             fscal            = felec;
1783
1784             fscal            = _mm_and_ps(fscal,cutoff_mask);
1785
1786             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1787
1788              /* Update vectorial force */
1789             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1790             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1791             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1792
1793             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1794             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1795             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1796
1797             }
1798
1799             /**************************
1800              * CALCULATE INTERACTIONS *
1801              **************************/
1802
1803             if (gmx_mm_any_lt(rsq11,rcutoff2))
1804             {
1805
1806             /* REACTION-FIELD ELECTROSTATICS */
1807             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1808
1809             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1810
1811             fscal            = felec;
1812
1813             fscal            = _mm_and_ps(fscal,cutoff_mask);
1814
1815             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1816
1817              /* Update vectorial force */
1818             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1819             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1820             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1821
1822             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1823             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1824             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1825
1826             }
1827
1828             /**************************
1829              * CALCULATE INTERACTIONS *
1830              **************************/
1831
1832             if (gmx_mm_any_lt(rsq12,rcutoff2))
1833             {
1834
1835             /* REACTION-FIELD ELECTROSTATICS */
1836             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1837
1838             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1839
1840             fscal            = felec;
1841
1842             fscal            = _mm_and_ps(fscal,cutoff_mask);
1843
1844             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1845
1846              /* Update vectorial force */
1847             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1848             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1849             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1850
1851             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1852             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1853             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1854
1855             }
1856
1857             /**************************
1858              * CALCULATE INTERACTIONS *
1859              **************************/
1860
1861             if (gmx_mm_any_lt(rsq20,rcutoff2))
1862             {
1863
1864             /* REACTION-FIELD ELECTROSTATICS */
1865             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1866
1867             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1868
1869             fscal            = felec;
1870
1871             fscal            = _mm_and_ps(fscal,cutoff_mask);
1872
1873             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1874
1875              /* Update vectorial force */
1876             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1877             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1878             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1879
1880             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1881             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1882             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1883
1884             }
1885
1886             /**************************
1887              * CALCULATE INTERACTIONS *
1888              **************************/
1889
1890             if (gmx_mm_any_lt(rsq21,rcutoff2))
1891             {
1892
1893             /* REACTION-FIELD ELECTROSTATICS */
1894             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1895
1896             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1897
1898             fscal            = felec;
1899
1900             fscal            = _mm_and_ps(fscal,cutoff_mask);
1901
1902             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1903
1904              /* Update vectorial force */
1905             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1906             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1907             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1908
1909             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1910             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1911             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1912
1913             }
1914
1915             /**************************
1916              * CALCULATE INTERACTIONS *
1917              **************************/
1918
1919             if (gmx_mm_any_lt(rsq22,rcutoff2))
1920             {
1921
1922             /* REACTION-FIELD ELECTROSTATICS */
1923             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1924
1925             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1926
1927             fscal            = felec;
1928
1929             fscal            = _mm_and_ps(fscal,cutoff_mask);
1930
1931             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1932
1933              /* Update vectorial force */
1934             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1935             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1936             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1937
1938             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1939             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1940             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1941
1942             }
1943
1944             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1945             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1946             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1947             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1948
1949             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1950                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1951
1952             /* Inner loop uses 304 flops */
1953         }
1954
1955         /* End of innermost loop */
1956
1957         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1958                                               f+i_coord_offset,fshift+i_shift_offset);
1959
1960         /* Increment number of inner iterations */
1961         inneriter                  += j_index_end - j_index_start;
1962
1963         /* Outer loop uses 18 flops */
1964     }
1965
1966     /* Increment number of outer iterations */
1967     outeriter        += nri;
1968
1969     /* Update outer/inner flops */
1970
1971     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*304);
1972 }