src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwCSTab_GeomW3W3_sse2_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 sse2_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_sse2_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse2_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            CubicSplineTable
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse2_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 SSE, 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           tx,ty,tz,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     __m128i          vfitab;
 113     __m128i          ifour       = _mm_set1_epi32(4);
 114     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 115     real             *vftab;
 116     __m128           dummy_mask,cutoff_mask;
 117     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 118     __m128           one     = _mm_set1_ps(1.0);
 119     __m128           two     = _mm_set1_ps(2.0);
 120     x                = xx[0];
 121     f                = ff[0];
 122
 123     nri              = nlist->nri;
 124     iinr             = nlist->iinr;
 125     jindex           = nlist->jindex;
 126     jjnr             = nlist->jjnr;
 127     shiftidx         = nlist->shift;
 128     gid              = nlist->gid;
 129     shiftvec         = fr->shift_vec[0];
 130     fshift           = fr->fshift[0];
 131     facel            = _mm_set1_ps(fr->epsfac);
 132     charge           = mdatoms->chargeA;
 133     krf              = _mm_set1_ps(fr->ic->k_rf);
 134     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 135     crf              = _mm_set1_ps(fr->ic->c_rf);
 136     nvdwtype         = fr->ntype;
 137     vdwparam         = fr->nbfp;
 138     vdwtype          = mdatoms->typeA;
 139
 140     vftab            = kernel_data->table_vdw->data;
 141     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 146     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 147     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     jq0              = _mm_set1_ps(charge[inr+0]);
 151     jq1              = _mm_set1_ps(charge[inr+1]);
 152     jq2              = _mm_set1_ps(charge[inr+2]);
 153     vdwjidx0A        = 2*vdwtype[inr+0];
 154     qq00             = _mm_mul_ps(iq0,jq0);
 155     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 156     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 157     qq01             = _mm_mul_ps(iq0,jq1);
 158     qq02             = _mm_mul_ps(iq0,jq2);
 159     qq10             = _mm_mul_ps(iq1,jq0);
 160     qq11             = _mm_mul_ps(iq1,jq1);
 161     qq12             = _mm_mul_ps(iq1,jq2);
 162     qq20             = _mm_mul_ps(iq2,jq0);
 163     qq21             = _mm_mul_ps(iq2,jq1);
 164     qq22             = _mm_mul_ps(iq2,jq2);
 165
 166     /* Avoid stupid compiler warnings */
 167     jnrA = jnrB = jnrC = jnrD = 0;
 168     j_coord_offsetA = 0;
 169     j_coord_offsetB = 0;
 170     j_coord_offsetC = 0;
 171     j_coord_offsetD = 0;
 172
 173     outeriter        = 0;
 174     inneriter        = 0;
 175
 176     for(iidx=0;iidx<4*DIM;iidx++)
 177     {
 178         scratch[iidx] = 0.0;
 179     }
 180
 181     /* Start outer loop over neighborlists */
 182     for(iidx=0; iidx<nri; iidx++)
 183     {
 184         /* Load shift vector for this list */
 185         i_shift_offset   = DIM*shiftidx[iidx];
 186
 187         /* Load limits for loop over neighbors */
 188         j_index_start    = jindex[iidx];
 189         j_index_end      = jindex[iidx+1];
 190
 191         /* Get outer coordinate index */
 192         inr              = iinr[iidx];
 193         i_coord_offset   = DIM*inr;
 194
 195         /* Load i particle coords and add shift vector */
 196         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 197                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 198
 199         fix0             = _mm_setzero_ps();
 200         fiy0             = _mm_setzero_ps();
 201         fiz0             = _mm_setzero_ps();
 202         fix1             = _mm_setzero_ps();
 203         fiy1             = _mm_setzero_ps();
 204         fiz1             = _mm_setzero_ps();
 205         fix2             = _mm_setzero_ps();
 206         fiy2             = _mm_setzero_ps();
 207         fiz2             = _mm_setzero_ps();
 208
 209         /* Reset potential sums */
 210         velecsum         = _mm_setzero_ps();
 211         vvdwsum          = _mm_setzero_ps();
 212
 213         /* Start inner kernel loop */
 214         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 215         {
 216
 217             /* Get j neighbor index, and coordinate index */
 218             jnrA             = jjnr[jidx];
 219             jnrB             = jjnr[jidx+1];
 220             jnrC             = jjnr[jidx+2];
 221             jnrD             = jjnr[jidx+3];
 222             j_coord_offsetA  = DIM*jnrA;
 223             j_coord_offsetB  = DIM*jnrB;
 224             j_coord_offsetC  = DIM*jnrC;
 225             j_coord_offsetD  = DIM*jnrD;
 226
 227             /* load j atom coordinates */
 228             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 229                                               x+j_coord_offsetC,x+j_coord_offsetD,
 230                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _mm_sub_ps(ix0,jx0);
 234             dy00             = _mm_sub_ps(iy0,jy0);
 235             dz00             = _mm_sub_ps(iz0,jz0);
 236             dx01             = _mm_sub_ps(ix0,jx1);
 237             dy01             = _mm_sub_ps(iy0,jy1);
 238             dz01             = _mm_sub_ps(iz0,jz1);
 239             dx02             = _mm_sub_ps(ix0,jx2);
 240             dy02             = _mm_sub_ps(iy0,jy2);
 241             dz02             = _mm_sub_ps(iz0,jz2);
 242             dx10             = _mm_sub_ps(ix1,jx0);
 243             dy10             = _mm_sub_ps(iy1,jy0);
 244             dz10             = _mm_sub_ps(iz1,jz0);
 245             dx11             = _mm_sub_ps(ix1,jx1);
 246             dy11             = _mm_sub_ps(iy1,jy1);
 247             dz11             = _mm_sub_ps(iz1,jz1);
 248             dx12             = _mm_sub_ps(ix1,jx2);
 249             dy12             = _mm_sub_ps(iy1,jy2);
 250             dz12             = _mm_sub_ps(iz1,jz2);
 251             dx20             = _mm_sub_ps(ix2,jx0);
 252             dy20             = _mm_sub_ps(iy2,jy0);
 253             dz20             = _mm_sub_ps(iz2,jz0);
 254             dx21             = _mm_sub_ps(ix2,jx1);
 255             dy21             = _mm_sub_ps(iy2,jy1);
 256             dz21             = _mm_sub_ps(iz2,jz1);
 257             dx22             = _mm_sub_ps(ix2,jx2);
 258             dy22             = _mm_sub_ps(iy2,jy2);
 259             dz22             = _mm_sub_ps(iz2,jz2);
 260
 261             /* Calculate squared distance and things based on it */
 262             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 263             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 264             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 265             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 266             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 267             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 268             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 269             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 270             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 271
 272             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 273             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 274             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 275             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 276             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 277             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 278             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 279             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 280             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 281
 282             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 283             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 284             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 285             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 286             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 287             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 288             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 289             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 290             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 291
 292             fjx0             = _mm_setzero_ps();
 293             fjy0             = _mm_setzero_ps();
 294             fjz0             = _mm_setzero_ps();
 295             fjx1             = _mm_setzero_ps();
 296             fjy1             = _mm_setzero_ps();
 297             fjz1             = _mm_setzero_ps();
 298             fjx2             = _mm_setzero_ps();
 299             fjy2             = _mm_setzero_ps();
 300             fjz2             = _mm_setzero_ps();
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             r00              = _mm_mul_ps(rsq00,rinv00);
 307
 308             /* Calculate table index by multiplying r with table scale and truncate to integer */
 309             rt               = _mm_mul_ps(r00,vftabscale);
 310             vfitab           = _mm_cvttps_epi32(rt);
 311             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 312             vfitab           = _mm_slli_epi32(vfitab,3);
 313
 314             /* REACTION-FIELD ELECTROSTATICS */
 315             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 316             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 317
 318             /* CUBIC SPLINE TABLE DISPERSION */
 319             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 320             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 321             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 322             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 323             _MM_TRANSPOSE4_PS(Y,F,G,H);
 324             Heps             = _mm_mul_ps(vfeps,H);
 325             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 326             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 327             vvdw6            = _mm_mul_ps(c6_00,VV);
 328             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 329             fvdw6            = _mm_mul_ps(c6_00,FF);
 330
 331             /* CUBIC SPLINE TABLE REPULSION */
 332             vfitab           = _mm_add_epi32(vfitab,ifour);
 333             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 334             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 335             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 336             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 337             _MM_TRANSPOSE4_PS(Y,F,G,H);
 338             Heps             = _mm_mul_ps(vfeps,H);
 339             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 340             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 341             vvdw12           = _mm_mul_ps(c12_00,VV);
 342             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 343             fvdw12           = _mm_mul_ps(c12_00,FF);
 344             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 345             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 346
 347             /* Update potential sum for this i atom from the interaction with this j atom. */
 348             velecsum         = _mm_add_ps(velecsum,velec);
 349             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 350
 351             fscal            = _mm_add_ps(felec,fvdw);
 352
 353             /* Calculate temporary vectorial force */
 354             tx               = _mm_mul_ps(fscal,dx00);
 355             ty               = _mm_mul_ps(fscal,dy00);
 356             tz               = _mm_mul_ps(fscal,dz00);
 357
 358             /* Update vectorial force */
 359             fix0             = _mm_add_ps(fix0,tx);
 360             fiy0             = _mm_add_ps(fiy0,ty);
 361             fiz0             = _mm_add_ps(fiz0,tz);
 362
 363             fjx0             = _mm_add_ps(fjx0,tx);
 364             fjy0             = _mm_add_ps(fjy0,ty);
 365             fjz0             = _mm_add_ps(fjz0,tz);
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             /* REACTION-FIELD ELECTROSTATICS */
 372             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 373             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 374
 375             /* Update potential sum for this i atom from the interaction with this j atom. */
 376             velecsum         = _mm_add_ps(velecsum,velec);
 377
 378             fscal            = felec;
 379
 380             /* Calculate temporary vectorial force */
 381             tx               = _mm_mul_ps(fscal,dx01);
 382             ty               = _mm_mul_ps(fscal,dy01);
 383             tz               = _mm_mul_ps(fscal,dz01);
 384
 385             /* Update vectorial force */
 386             fix0             = _mm_add_ps(fix0,tx);
 387             fiy0             = _mm_add_ps(fiy0,ty);
 388             fiz0             = _mm_add_ps(fiz0,tz);
 389
 390             fjx1             = _mm_add_ps(fjx1,tx);
 391             fjy1             = _mm_add_ps(fjy1,ty);
 392             fjz1             = _mm_add_ps(fjz1,tz);
 393
 394             /**************************
 395              * CALCULATE INTERACTIONS *
 396              **************************/
 397
 398             /* REACTION-FIELD ELECTROSTATICS */
 399             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 400             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 401
 402             /* Update potential sum for this i atom from the interaction with this j atom. */
 403             velecsum         = _mm_add_ps(velecsum,velec);
 404
 405             fscal            = felec;
 406
 407             /* Calculate temporary vectorial force */
 408             tx               = _mm_mul_ps(fscal,dx02);
 409             ty               = _mm_mul_ps(fscal,dy02);
 410             tz               = _mm_mul_ps(fscal,dz02);
 411
 412             /* Update vectorial force */
 413             fix0             = _mm_add_ps(fix0,tx);
 414             fiy0             = _mm_add_ps(fiy0,ty);
 415             fiz0             = _mm_add_ps(fiz0,tz);
 416
 417             fjx2             = _mm_add_ps(fjx2,tx);
 418             fjy2             = _mm_add_ps(fjy2,ty);
 419             fjz2             = _mm_add_ps(fjz2,tz);
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             /* REACTION-FIELD ELECTROSTATICS */
 426             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 427             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 428
 429             /* Update potential sum for this i atom from the interaction with this j atom. */
 430             velecsum         = _mm_add_ps(velecsum,velec);
 431
 432             fscal            = felec;
 433
 434             /* Calculate temporary vectorial force */
 435             tx               = _mm_mul_ps(fscal,dx10);
 436             ty               = _mm_mul_ps(fscal,dy10);
 437             tz               = _mm_mul_ps(fscal,dz10);
 438
 439             /* Update vectorial force */
 440             fix1             = _mm_add_ps(fix1,tx);
 441             fiy1             = _mm_add_ps(fiy1,ty);
 442             fiz1             = _mm_add_ps(fiz1,tz);
 443
 444             fjx0             = _mm_add_ps(fjx0,tx);
 445             fjy0             = _mm_add_ps(fjy0,ty);
 446             fjz0             = _mm_add_ps(fjz0,tz);
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             /* REACTION-FIELD ELECTROSTATICS */
 453             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 454             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 455
 456             /* Update potential sum for this i atom from the interaction with this j atom. */
 457             velecsum         = _mm_add_ps(velecsum,velec);
 458
 459             fscal            = felec;
 460
 461             /* Calculate temporary vectorial force */
 462             tx               = _mm_mul_ps(fscal,dx11);
 463             ty               = _mm_mul_ps(fscal,dy11);
 464             tz               = _mm_mul_ps(fscal,dz11);
 465
 466             /* Update vectorial force */
 467             fix1             = _mm_add_ps(fix1,tx);
 468             fiy1             = _mm_add_ps(fiy1,ty);
 469             fiz1             = _mm_add_ps(fiz1,tz);
 470
 471             fjx1             = _mm_add_ps(fjx1,tx);
 472             fjy1             = _mm_add_ps(fjy1,ty);
 473             fjz1             = _mm_add_ps(fjz1,tz);
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             /* REACTION-FIELD ELECTROSTATICS */
 480             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 481             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 482
 483             /* Update potential sum for this i atom from the interaction with this j atom. */
 484             velecsum         = _mm_add_ps(velecsum,velec);
 485
 486             fscal            = felec;
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = _mm_mul_ps(fscal,dx12);
 490             ty               = _mm_mul_ps(fscal,dy12);
 491             tz               = _mm_mul_ps(fscal,dz12);
 492
 493             /* Update vectorial force */
 494             fix1             = _mm_add_ps(fix1,tx);
 495             fiy1             = _mm_add_ps(fiy1,ty);
 496             fiz1             = _mm_add_ps(fiz1,tz);
 497
 498             fjx2             = _mm_add_ps(fjx2,tx);
 499             fjy2             = _mm_add_ps(fjy2,ty);
 500             fjz2             = _mm_add_ps(fjz2,tz);
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             /* REACTION-FIELD ELECTROSTATICS */
 507             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 508             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 509
 510             /* Update potential sum for this i atom from the interaction with this j atom. */
 511             velecsum         = _mm_add_ps(velecsum,velec);
 512
 513             fscal            = felec;
 514
 515             /* Calculate temporary vectorial force */
 516             tx               = _mm_mul_ps(fscal,dx20);
 517             ty               = _mm_mul_ps(fscal,dy20);
 518             tz               = _mm_mul_ps(fscal,dz20);
 519
 520             /* Update vectorial force */
 521             fix2             = _mm_add_ps(fix2,tx);
 522             fiy2             = _mm_add_ps(fiy2,ty);
 523             fiz2             = _mm_add_ps(fiz2,tz);
 524
 525             fjx0             = _mm_add_ps(fjx0,tx);
 526             fjy0             = _mm_add_ps(fjy0,ty);
 527             fjz0             = _mm_add_ps(fjz0,tz);
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             /* REACTION-FIELD ELECTROSTATICS */
 534             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 535             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 536
 537             /* Update potential sum for this i atom from the interaction with this j atom. */
 538             velecsum         = _mm_add_ps(velecsum,velec);
 539
 540             fscal            = felec;
 541
 542             /* Calculate temporary vectorial force */
 543             tx               = _mm_mul_ps(fscal,dx21);
 544             ty               = _mm_mul_ps(fscal,dy21);
 545             tz               = _mm_mul_ps(fscal,dz21);
 546
 547             /* Update vectorial force */
 548             fix2             = _mm_add_ps(fix2,tx);
 549             fiy2             = _mm_add_ps(fiy2,ty);
 550             fiz2             = _mm_add_ps(fiz2,tz);
 551
 552             fjx1             = _mm_add_ps(fjx1,tx);
 553             fjy1             = _mm_add_ps(fjy1,ty);
 554             fjz1             = _mm_add_ps(fjz1,tz);
 555
 556             /**************************
 557              * CALCULATE INTERACTIONS *
 558              **************************/
 559
 560             /* REACTION-FIELD ELECTROSTATICS */
 561             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 562             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 563
 564             /* Update potential sum for this i atom from the interaction with this j atom. */
 565             velecsum         = _mm_add_ps(velecsum,velec);
 566
 567             fscal            = felec;
 568
 569             /* Calculate temporary vectorial force */
 570             tx               = _mm_mul_ps(fscal,dx22);
 571             ty               = _mm_mul_ps(fscal,dy22);
 572             tz               = _mm_mul_ps(fscal,dz22);
 573
 574             /* Update vectorial force */
 575             fix2             = _mm_add_ps(fix2,tx);
 576             fiy2             = _mm_add_ps(fiy2,ty);
 577             fiz2             = _mm_add_ps(fiz2,tz);
 578
 579             fjx2             = _mm_add_ps(fjx2,tx);
 580             fjy2             = _mm_add_ps(fjy2,ty);
 581             fjz2             = _mm_add_ps(fjz2,tz);
 582
 583             fjptrA             = f+j_coord_offsetA;
 584             fjptrB             = f+j_coord_offsetB;
 585             fjptrC             = f+j_coord_offsetC;
 586             fjptrD             = f+j_coord_offsetD;
 587
 588             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 589                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 590
 591             /* Inner loop uses 323 flops */
 592         }
 593
 594         if(jidx<j_index_end)
 595         {
 596
 597             /* Get j neighbor index, and coordinate index */
 598             jnrlistA         = jjnr[jidx];
 599             jnrlistB         = jjnr[jidx+1];
 600             jnrlistC         = jjnr[jidx+2];
 601             jnrlistD         = jjnr[jidx+3];
 602             /* Sign of each element will be negative for non-real atoms.
 603              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 604              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 605              */
 606             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 607             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 608             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 609             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 610             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 611             j_coord_offsetA  = DIM*jnrA;
 612             j_coord_offsetB  = DIM*jnrB;
 613             j_coord_offsetC  = DIM*jnrC;
 614             j_coord_offsetD  = DIM*jnrD;
 615
 616             /* load j atom coordinates */
 617             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 618                                               x+j_coord_offsetC,x+j_coord_offsetD,
 619                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 620
 621             /* Calculate displacement vector */
 622             dx00             = _mm_sub_ps(ix0,jx0);
 623             dy00             = _mm_sub_ps(iy0,jy0);
 624             dz00             = _mm_sub_ps(iz0,jz0);
 625             dx01             = _mm_sub_ps(ix0,jx1);
 626             dy01             = _mm_sub_ps(iy0,jy1);
 627             dz01             = _mm_sub_ps(iz0,jz1);
 628             dx02             = _mm_sub_ps(ix0,jx2);
 629             dy02             = _mm_sub_ps(iy0,jy2);
 630             dz02             = _mm_sub_ps(iz0,jz2);
 631             dx10             = _mm_sub_ps(ix1,jx0);
 632             dy10             = _mm_sub_ps(iy1,jy0);
 633             dz10             = _mm_sub_ps(iz1,jz0);
 634             dx11             = _mm_sub_ps(ix1,jx1);
 635             dy11             = _mm_sub_ps(iy1,jy1);
 636             dz11             = _mm_sub_ps(iz1,jz1);
 637             dx12             = _mm_sub_ps(ix1,jx2);
 638             dy12             = _mm_sub_ps(iy1,jy2);
 639             dz12             = _mm_sub_ps(iz1,jz2);
 640             dx20             = _mm_sub_ps(ix2,jx0);
 641             dy20             = _mm_sub_ps(iy2,jy0);
 642             dz20             = _mm_sub_ps(iz2,jz0);
 643             dx21             = _mm_sub_ps(ix2,jx1);
 644             dy21             = _mm_sub_ps(iy2,jy1);
 645             dz21             = _mm_sub_ps(iz2,jz1);
 646             dx22             = _mm_sub_ps(ix2,jx2);
 647             dy22             = _mm_sub_ps(iy2,jy2);
 648             dz22             = _mm_sub_ps(iz2,jz2);
 649
 650             /* Calculate squared distance and things based on it */
 651             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 652             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 653             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 654             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 655             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 656             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 657             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 658             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 659             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 660
 661             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 662             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 663             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 664             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 665             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 666             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 667             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 668             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 669             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 670
 671             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 672             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 673             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 674             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 675             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 676             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 677             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 678             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 679             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 680
 681             fjx0             = _mm_setzero_ps();
 682             fjy0             = _mm_setzero_ps();
 683             fjz0             = _mm_setzero_ps();
 684             fjx1             = _mm_setzero_ps();
 685             fjy1             = _mm_setzero_ps();
 686             fjz1             = _mm_setzero_ps();
 687             fjx2             = _mm_setzero_ps();
 688             fjy2             = _mm_setzero_ps();
 689             fjz2             = _mm_setzero_ps();
 690
 691             /**************************
 692              * CALCULATE INTERACTIONS *
 693              **************************/
 694
 695             r00              = _mm_mul_ps(rsq00,rinv00);
 696             r00              = _mm_andnot_ps(dummy_mask,r00);
 697
 698             /* Calculate table index by multiplying r with table scale and truncate to integer */
 699             rt               = _mm_mul_ps(r00,vftabscale);
 700             vfitab           = _mm_cvttps_epi32(rt);
 701             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 702             vfitab           = _mm_slli_epi32(vfitab,3);
 703
 704             /* REACTION-FIELD ELECTROSTATICS */
 705             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 706             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 707
 708             /* CUBIC SPLINE TABLE DISPERSION */
 709             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 710             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 711             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 712             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 713             _MM_TRANSPOSE4_PS(Y,F,G,H);
 714             Heps             = _mm_mul_ps(vfeps,H);
 715             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 716             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 717             vvdw6            = _mm_mul_ps(c6_00,VV);
 718             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 719             fvdw6            = _mm_mul_ps(c6_00,FF);
 720
 721             /* CUBIC SPLINE TABLE REPULSION */
 722             vfitab           = _mm_add_epi32(vfitab,ifour);
 723             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 724             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 725             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 726             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 727             _MM_TRANSPOSE4_PS(Y,F,G,H);
 728             Heps             = _mm_mul_ps(vfeps,H);
 729             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 730             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 731             vvdw12           = _mm_mul_ps(c12_00,VV);
 732             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 733             fvdw12           = _mm_mul_ps(c12_00,FF);
 734             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 735             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 736
 737             /* Update potential sum for this i atom from the interaction with this j atom. */
 738             velec            = _mm_andnot_ps(dummy_mask,velec);
 739             velecsum         = _mm_add_ps(velecsum,velec);
 740             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 741             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 742
 743             fscal            = _mm_add_ps(felec,fvdw);
 744
 745             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 746
 747             /* Calculate temporary vectorial force */
 748             tx               = _mm_mul_ps(fscal,dx00);
 749             ty               = _mm_mul_ps(fscal,dy00);
 750             tz               = _mm_mul_ps(fscal,dz00);
 751
 752             /* Update vectorial force */
 753             fix0             = _mm_add_ps(fix0,tx);
 754             fiy0             = _mm_add_ps(fiy0,ty);
 755             fiz0             = _mm_add_ps(fiz0,tz);
 756
 757             fjx0             = _mm_add_ps(fjx0,tx);
 758             fjy0             = _mm_add_ps(fjy0,ty);
 759             fjz0             = _mm_add_ps(fjz0,tz);
 760
 761             /**************************
 762              * CALCULATE INTERACTIONS *
 763              **************************/
 764
 765             /* REACTION-FIELD ELECTROSTATICS */
 766             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 767             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 768
 769             /* Update potential sum for this i atom from the interaction with this j atom. */
 770             velec            = _mm_andnot_ps(dummy_mask,velec);
 771             velecsum         = _mm_add_ps(velecsum,velec);
 772
 773             fscal            = felec;
 774
 775             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 776
 777             /* Calculate temporary vectorial force */
 778             tx               = _mm_mul_ps(fscal,dx01);
 779             ty               = _mm_mul_ps(fscal,dy01);
 780             tz               = _mm_mul_ps(fscal,dz01);
 781
 782             /* Update vectorial force */
 783             fix0             = _mm_add_ps(fix0,tx);
 784             fiy0             = _mm_add_ps(fiy0,ty);
 785             fiz0             = _mm_add_ps(fiz0,tz);
 786
 787             fjx1             = _mm_add_ps(fjx1,tx);
 788             fjy1             = _mm_add_ps(fjy1,ty);
 789             fjz1             = _mm_add_ps(fjz1,tz);
 790
 791             /**************************
 792              * CALCULATE INTERACTIONS *
 793              **************************/
 794
 795             /* REACTION-FIELD ELECTROSTATICS */
 796             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 797             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 798
 799             /* Update potential sum for this i atom from the interaction with this j atom. */
 800             velec            = _mm_andnot_ps(dummy_mask,velec);
 801             velecsum         = _mm_add_ps(velecsum,velec);
 802
 803             fscal            = felec;
 804
 805             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 806
 807             /* Calculate temporary vectorial force */
 808             tx               = _mm_mul_ps(fscal,dx02);
 809             ty               = _mm_mul_ps(fscal,dy02);
 810             tz               = _mm_mul_ps(fscal,dz02);
 811
 812             /* Update vectorial force */
 813             fix0             = _mm_add_ps(fix0,tx);
 814             fiy0             = _mm_add_ps(fiy0,ty);
 815             fiz0             = _mm_add_ps(fiz0,tz);
 816
 817             fjx2             = _mm_add_ps(fjx2,tx);
 818             fjy2             = _mm_add_ps(fjy2,ty);
 819             fjz2             = _mm_add_ps(fjz2,tz);
 820
 821             /**************************
 822              * CALCULATE INTERACTIONS *
 823              **************************/
 824
 825             /* REACTION-FIELD ELECTROSTATICS */
 826             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 827             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 828
 829             /* Update potential sum for this i atom from the interaction with this j atom. */
 830             velec            = _mm_andnot_ps(dummy_mask,velec);
 831             velecsum         = _mm_add_ps(velecsum,velec);
 832
 833             fscal            = felec;
 834
 835             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 836
 837             /* Calculate temporary vectorial force */
 838             tx               = _mm_mul_ps(fscal,dx10);
 839             ty               = _mm_mul_ps(fscal,dy10);
 840             tz               = _mm_mul_ps(fscal,dz10);
 841
 842             /* Update vectorial force */
 843             fix1             = _mm_add_ps(fix1,tx);
 844             fiy1             = _mm_add_ps(fiy1,ty);
 845             fiz1             = _mm_add_ps(fiz1,tz);
 846
 847             fjx0             = _mm_add_ps(fjx0,tx);
 848             fjy0             = _mm_add_ps(fjy0,ty);
 849             fjz0             = _mm_add_ps(fjz0,tz);
 850
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             /* REACTION-FIELD ELECTROSTATICS */
 856             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 857             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 858
 859             /* Update potential sum for this i atom from the interaction with this j atom. */
 860             velec            = _mm_andnot_ps(dummy_mask,velec);
 861             velecsum         = _mm_add_ps(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 866
 867             /* Calculate temporary vectorial force */
 868             tx               = _mm_mul_ps(fscal,dx11);
 869             ty               = _mm_mul_ps(fscal,dy11);
 870             tz               = _mm_mul_ps(fscal,dz11);
 871
 872             /* Update vectorial force */
 873             fix1             = _mm_add_ps(fix1,tx);
 874             fiy1             = _mm_add_ps(fiy1,ty);
 875             fiz1             = _mm_add_ps(fiz1,tz);
 876
 877             fjx1             = _mm_add_ps(fjx1,tx);
 878             fjy1             = _mm_add_ps(fjy1,ty);
 879             fjz1             = _mm_add_ps(fjz1,tz);
 880
 881             /**************************
 882              * CALCULATE INTERACTIONS *
 883              **************************/
 884
 885             /* REACTION-FIELD ELECTROSTATICS */
 886             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 887             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 888
 889             /* Update potential sum for this i atom from the interaction with this j atom. */
 890             velec            = _mm_andnot_ps(dummy_mask,velec);
 891             velecsum         = _mm_add_ps(velecsum,velec);
 892
 893             fscal            = felec;
 894
 895             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 896
 897             /* Calculate temporary vectorial force */
 898             tx               = _mm_mul_ps(fscal,dx12);
 899             ty               = _mm_mul_ps(fscal,dy12);
 900             tz               = _mm_mul_ps(fscal,dz12);
 901
 902             /* Update vectorial force */
 903             fix1             = _mm_add_ps(fix1,tx);
 904             fiy1             = _mm_add_ps(fiy1,ty);
 905             fiz1             = _mm_add_ps(fiz1,tz);
 906
 907             fjx2             = _mm_add_ps(fjx2,tx);
 908             fjy2             = _mm_add_ps(fjy2,ty);
 909             fjz2             = _mm_add_ps(fjz2,tz);
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             /* REACTION-FIELD ELECTROSTATICS */
 916             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 917             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 918
 919             /* Update potential sum for this i atom from the interaction with this j atom. */
 920             velec            = _mm_andnot_ps(dummy_mask,velec);
 921             velecsum         = _mm_add_ps(velecsum,velec);
 922
 923             fscal            = felec;
 924
 925             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 926
 927             /* Calculate temporary vectorial force */
 928             tx               = _mm_mul_ps(fscal,dx20);
 929             ty               = _mm_mul_ps(fscal,dy20);
 930             tz               = _mm_mul_ps(fscal,dz20);
 931
 932             /* Update vectorial force */
 933             fix2             = _mm_add_ps(fix2,tx);
 934             fiy2             = _mm_add_ps(fiy2,ty);
 935             fiz2             = _mm_add_ps(fiz2,tz);
 936
 937             fjx0             = _mm_add_ps(fjx0,tx);
 938             fjy0             = _mm_add_ps(fjy0,ty);
 939             fjz0             = _mm_add_ps(fjz0,tz);
 940
 941             /**************************
 942              * CALCULATE INTERACTIONS *
 943              **************************/
 944
 945             /* REACTION-FIELD ELECTROSTATICS */
 946             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 947             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 948
 949             /* Update potential sum for this i atom from the interaction with this j atom. */
 950             velec            = _mm_andnot_ps(dummy_mask,velec);
 951             velecsum         = _mm_add_ps(velecsum,velec);
 952
 953             fscal            = felec;
 954
 955             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 956
 957             /* Calculate temporary vectorial force */
 958             tx               = _mm_mul_ps(fscal,dx21);
 959             ty               = _mm_mul_ps(fscal,dy21);
 960             tz               = _mm_mul_ps(fscal,dz21);
 961
 962             /* Update vectorial force */
 963             fix2             = _mm_add_ps(fix2,tx);
 964             fiy2             = _mm_add_ps(fiy2,ty);
 965             fiz2             = _mm_add_ps(fiz2,tz);
 966
 967             fjx1             = _mm_add_ps(fjx1,tx);
 968             fjy1             = _mm_add_ps(fjy1,ty);
 969             fjz1             = _mm_add_ps(fjz1,tz);
 970
 971             /**************************
 972              * CALCULATE INTERACTIONS *
 973              **************************/
 974
 975             /* REACTION-FIELD ELECTROSTATICS */
 976             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 977             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 978
 979             /* Update potential sum for this i atom from the interaction with this j atom. */
 980             velec            = _mm_andnot_ps(dummy_mask,velec);
 981             velecsum         = _mm_add_ps(velecsum,velec);
 982
 983             fscal            = felec;
 984
 985             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = _mm_mul_ps(fscal,dx22);
 989             ty               = _mm_mul_ps(fscal,dy22);
 990             tz               = _mm_mul_ps(fscal,dz22);
 991
 992             /* Update vectorial force */
 993             fix2             = _mm_add_ps(fix2,tx);
 994             fiy2             = _mm_add_ps(fiy2,ty);
 995             fiz2             = _mm_add_ps(fiz2,tz);
 996
 997             fjx2             = _mm_add_ps(fjx2,tx);
 998             fjy2             = _mm_add_ps(fjy2,ty);
 999             fjz2             = _mm_add_ps(fjz2,tz);
1000
1001             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1002             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1003             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1004             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1005
1006             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1007                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1008
1009             /* Inner loop uses 324 flops */
1010         }
1011
1012         /* End of innermost loop */
1013
1014         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1015                                               f+i_coord_offset,fshift+i_shift_offset);
1016
1017         ggid                        = gid[iidx];
1018         /* Update potential energies */
1019         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1020         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1021
1022         /* Increment number of inner iterations */
1023         inneriter                  += j_index_end - j_index_start;
1024
1025         /* Outer loop uses 20 flops */
1026     }
1027
1028     /* Increment number of outer iterations */
1029     outeriter        += nri;
1030
1031     /* Update outer/inner flops */
1032
1033     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*324);
1034 }
1035 /*
1036  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse2_single
1037  * Electrostatics interaction: ReactionField
1038  * VdW interaction:            CubicSplineTable
1039  * Geometry:                   Water3-Water3
1040  * Calculate force/pot:        Force
1041  */
1042 void
1043 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse2_single
1044                     (t_nblist                    * gmx_restrict       nlist,
1045                      rvec                        * gmx_restrict          xx,
1046                      rvec                        * gmx_restrict          ff,
1047                      t_forcerec                  * gmx_restrict          fr,
1048                      t_mdatoms                   * gmx_restrict     mdatoms,
1049                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1050                      t_nrnb                      * gmx_restrict        nrnb)
1051 {
1052     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1053      * just 0 for non-waters.
1054      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1055      * jnr indices corresponding to data put in the four positions in the SIMD register.
1056      */
1057     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1058     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1059     int              jnrA,jnrB,jnrC,jnrD;
1060     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1061     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1062     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1063     real             rcutoff_scalar;
1064     real             *shiftvec,*fshift,*x,*f;
1065     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1066     real             scratch[4*DIM];
1067     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1068     int              vdwioffset0;
1069     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1070     int              vdwioffset1;
1071     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1072     int              vdwioffset2;
1073     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1074     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1075     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1076     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1077     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1078     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1079     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1080     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1081     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1082     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1083     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1084     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1085     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1086     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1087     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1088     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1089     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1090     real             *charge;
1091     int              nvdwtype;
1092     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1093     int              *vdwtype;
1094     real             *vdwparam;
1095     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1096     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1097     __m128i          vfitab;
1098     __m128i          ifour       = _mm_set1_epi32(4);
1099     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1100     real             *vftab;
1101     __m128           dummy_mask,cutoff_mask;
1102     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1103     __m128           one     = _mm_set1_ps(1.0);
1104     __m128           two     = _mm_set1_ps(2.0);
1105     x                = xx[0];
1106     f                = ff[0];
1107
1108     nri              = nlist->nri;
1109     iinr             = nlist->iinr;
1110     jindex           = nlist->jindex;
1111     jjnr             = nlist->jjnr;
1112     shiftidx         = nlist->shift;
1113     gid              = nlist->gid;
1114     shiftvec         = fr->shift_vec[0];
1115     fshift           = fr->fshift[0];
1116     facel            = _mm_set1_ps(fr->epsfac);
1117     charge           = mdatoms->chargeA;
1118     krf              = _mm_set1_ps(fr->ic->k_rf);
1119     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1120     crf              = _mm_set1_ps(fr->ic->c_rf);
1121     nvdwtype         = fr->ntype;
1122     vdwparam         = fr->nbfp;
1123     vdwtype          = mdatoms->typeA;
1124
1125     vftab            = kernel_data->table_vdw->data;
1126     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1127
1128     /* Setup water-specific parameters */
1129     inr              = nlist->iinr[0];
1130     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1131     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1132     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1134
1135     jq0              = _mm_set1_ps(charge[inr+0]);
1136     jq1              = _mm_set1_ps(charge[inr+1]);
1137     jq2              = _mm_set1_ps(charge[inr+2]);
1138     vdwjidx0A        = 2*vdwtype[inr+0];
1139     qq00             = _mm_mul_ps(iq0,jq0);
1140     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1141     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1142     qq01             = _mm_mul_ps(iq0,jq1);
1143     qq02             = _mm_mul_ps(iq0,jq2);
1144     qq10             = _mm_mul_ps(iq1,jq0);
1145     qq11             = _mm_mul_ps(iq1,jq1);
1146     qq12             = _mm_mul_ps(iq1,jq2);
1147     qq20             = _mm_mul_ps(iq2,jq0);
1148     qq21             = _mm_mul_ps(iq2,jq1);
1149     qq22             = _mm_mul_ps(iq2,jq2);
1150
1151     /* Avoid stupid compiler warnings */
1152     jnrA = jnrB = jnrC = jnrD = 0;
1153     j_coord_offsetA = 0;
1154     j_coord_offsetB = 0;
1155     j_coord_offsetC = 0;
1156     j_coord_offsetD = 0;
1157
1158     outeriter        = 0;
1159     inneriter        = 0;
1160
1161     for(iidx=0;iidx<4*DIM;iidx++)
1162     {
1163         scratch[iidx] = 0.0;
1164     }
1165
1166     /* Start outer loop over neighborlists */
1167     for(iidx=0; iidx<nri; iidx++)
1168     {
1169         /* Load shift vector for this list */
1170         i_shift_offset   = DIM*shiftidx[iidx];
1171
1172         /* Load limits for loop over neighbors */
1173         j_index_start    = jindex[iidx];
1174         j_index_end      = jindex[iidx+1];
1175
1176         /* Get outer coordinate index */
1177         inr              = iinr[iidx];
1178         i_coord_offset   = DIM*inr;
1179
1180         /* Load i particle coords and add shift vector */
1181         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1182                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1183
1184         fix0             = _mm_setzero_ps();
1185         fiy0             = _mm_setzero_ps();
1186         fiz0             = _mm_setzero_ps();
1187         fix1             = _mm_setzero_ps();
1188         fiy1             = _mm_setzero_ps();
1189         fiz1             = _mm_setzero_ps();
1190         fix2             = _mm_setzero_ps();
1191         fiy2             = _mm_setzero_ps();
1192         fiz2             = _mm_setzero_ps();
1193
1194         /* Start inner kernel loop */
1195         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1196         {
1197
1198             /* Get j neighbor index, and coordinate index */
1199             jnrA             = jjnr[jidx];
1200             jnrB             = jjnr[jidx+1];
1201             jnrC             = jjnr[jidx+2];
1202             jnrD             = jjnr[jidx+3];
1203             j_coord_offsetA  = DIM*jnrA;
1204             j_coord_offsetB  = DIM*jnrB;
1205             j_coord_offsetC  = DIM*jnrC;
1206             j_coord_offsetD  = DIM*jnrD;
1207
1208             /* load j atom coordinates */
1209             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1210                                               x+j_coord_offsetC,x+j_coord_offsetD,
1211                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1212
1213             /* Calculate displacement vector */
1214             dx00             = _mm_sub_ps(ix0,jx0);
1215             dy00             = _mm_sub_ps(iy0,jy0);
1216             dz00             = _mm_sub_ps(iz0,jz0);
1217             dx01             = _mm_sub_ps(ix0,jx1);
1218             dy01             = _mm_sub_ps(iy0,jy1);
1219             dz01             = _mm_sub_ps(iz0,jz1);
1220             dx02             = _mm_sub_ps(ix0,jx2);
1221             dy02             = _mm_sub_ps(iy0,jy2);
1222             dz02             = _mm_sub_ps(iz0,jz2);
1223             dx10             = _mm_sub_ps(ix1,jx0);
1224             dy10             = _mm_sub_ps(iy1,jy0);
1225             dz10             = _mm_sub_ps(iz1,jz0);
1226             dx11             = _mm_sub_ps(ix1,jx1);
1227             dy11             = _mm_sub_ps(iy1,jy1);
1228             dz11             = _mm_sub_ps(iz1,jz1);
1229             dx12             = _mm_sub_ps(ix1,jx2);
1230             dy12             = _mm_sub_ps(iy1,jy2);
1231             dz12             = _mm_sub_ps(iz1,jz2);
1232             dx20             = _mm_sub_ps(ix2,jx0);
1233             dy20             = _mm_sub_ps(iy2,jy0);
1234             dz20             = _mm_sub_ps(iz2,jz0);
1235             dx21             = _mm_sub_ps(ix2,jx1);
1236             dy21             = _mm_sub_ps(iy2,jy1);
1237             dz21             = _mm_sub_ps(iz2,jz1);
1238             dx22             = _mm_sub_ps(ix2,jx2);
1239             dy22             = _mm_sub_ps(iy2,jy2);
1240             dz22             = _mm_sub_ps(iz2,jz2);
1241
1242             /* Calculate squared distance and things based on it */
1243             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1244             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1245             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1246             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1247             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1248             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1249             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1250             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1251             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1252
1253             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1254             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1255             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1256             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1257             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1258             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1259             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1260             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1261             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1262
1263             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1264             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1265             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1266             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1267             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1268             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1269             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1270             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1271             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1272
1273             fjx0             = _mm_setzero_ps();
1274             fjy0             = _mm_setzero_ps();
1275             fjz0             = _mm_setzero_ps();
1276             fjx1             = _mm_setzero_ps();
1277             fjy1             = _mm_setzero_ps();
1278             fjz1             = _mm_setzero_ps();
1279             fjx2             = _mm_setzero_ps();
1280             fjy2             = _mm_setzero_ps();
1281             fjz2             = _mm_setzero_ps();
1282
1283             /**************************
1284              * CALCULATE INTERACTIONS *
1285              **************************/
1286
1287             r00              = _mm_mul_ps(rsq00,rinv00);
1288
1289             /* Calculate table index by multiplying r with table scale and truncate to integer */
1290             rt               = _mm_mul_ps(r00,vftabscale);
1291             vfitab           = _mm_cvttps_epi32(rt);
1292             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1293             vfitab           = _mm_slli_epi32(vfitab,3);
1294
1295             /* REACTION-FIELD ELECTROSTATICS */
1296             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1297
1298             /* CUBIC SPLINE TABLE DISPERSION */
1299             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1300             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1301             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1302             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1303             _MM_TRANSPOSE4_PS(Y,F,G,H);
1304             Heps             = _mm_mul_ps(vfeps,H);
1305             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1306             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1307             fvdw6            = _mm_mul_ps(c6_00,FF);
1308
1309             /* CUBIC SPLINE TABLE REPULSION */
1310             vfitab           = _mm_add_epi32(vfitab,ifour);
1311             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1312             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1313             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1314             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1315             _MM_TRANSPOSE4_PS(Y,F,G,H);
1316             Heps             = _mm_mul_ps(vfeps,H);
1317             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1318             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1319             fvdw12           = _mm_mul_ps(c12_00,FF);
1320             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1321
1322             fscal            = _mm_add_ps(felec,fvdw);
1323
1324             /* Calculate temporary vectorial force */
1325             tx               = _mm_mul_ps(fscal,dx00);
1326             ty               = _mm_mul_ps(fscal,dy00);
1327             tz               = _mm_mul_ps(fscal,dz00);
1328
1329             /* Update vectorial force */
1330             fix0             = _mm_add_ps(fix0,tx);
1331             fiy0             = _mm_add_ps(fiy0,ty);
1332             fiz0             = _mm_add_ps(fiz0,tz);
1333
1334             fjx0             = _mm_add_ps(fjx0,tx);
1335             fjy0             = _mm_add_ps(fjy0,ty);
1336             fjz0             = _mm_add_ps(fjz0,tz);
1337
1338             /**************************
1339              * CALCULATE INTERACTIONS *
1340              **************************/
1341
1342             /* REACTION-FIELD ELECTROSTATICS */
1343             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1344
1345             fscal            = felec;
1346
1347             /* Calculate temporary vectorial force */
1348             tx               = _mm_mul_ps(fscal,dx01);
1349             ty               = _mm_mul_ps(fscal,dy01);
1350             tz               = _mm_mul_ps(fscal,dz01);
1351
1352             /* Update vectorial force */
1353             fix0             = _mm_add_ps(fix0,tx);
1354             fiy0             = _mm_add_ps(fiy0,ty);
1355             fiz0             = _mm_add_ps(fiz0,tz);
1356
1357             fjx1             = _mm_add_ps(fjx1,tx);
1358             fjy1             = _mm_add_ps(fjy1,ty);
1359             fjz1             = _mm_add_ps(fjz1,tz);
1360
1361             /**************************
1362              * CALCULATE INTERACTIONS *
1363              **************************/
1364
1365             /* REACTION-FIELD ELECTROSTATICS */
1366             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1367
1368             fscal            = felec;
1369
1370             /* Calculate temporary vectorial force */
1371             tx               = _mm_mul_ps(fscal,dx02);
1372             ty               = _mm_mul_ps(fscal,dy02);
1373             tz               = _mm_mul_ps(fscal,dz02);
1374
1375             /* Update vectorial force */
1376             fix0             = _mm_add_ps(fix0,tx);
1377             fiy0             = _mm_add_ps(fiy0,ty);
1378             fiz0             = _mm_add_ps(fiz0,tz);
1379
1380             fjx2             = _mm_add_ps(fjx2,tx);
1381             fjy2             = _mm_add_ps(fjy2,ty);
1382             fjz2             = _mm_add_ps(fjz2,tz);
1383
1384             /**************************
1385              * CALCULATE INTERACTIONS *
1386              **************************/
1387
1388             /* REACTION-FIELD ELECTROSTATICS */
1389             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1390
1391             fscal            = felec;
1392
1393             /* Calculate temporary vectorial force */
1394             tx               = _mm_mul_ps(fscal,dx10);
1395             ty               = _mm_mul_ps(fscal,dy10);
1396             tz               = _mm_mul_ps(fscal,dz10);
1397
1398             /* Update vectorial force */
1399             fix1             = _mm_add_ps(fix1,tx);
1400             fiy1             = _mm_add_ps(fiy1,ty);
1401             fiz1             = _mm_add_ps(fiz1,tz);
1402
1403             fjx0             = _mm_add_ps(fjx0,tx);
1404             fjy0             = _mm_add_ps(fjy0,ty);
1405             fjz0             = _mm_add_ps(fjz0,tz);
1406
1407             /**************************
1408              * CALCULATE INTERACTIONS *
1409              **************************/
1410
1411             /* REACTION-FIELD ELECTROSTATICS */
1412             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1413
1414             fscal            = felec;
1415
1416             /* Calculate temporary vectorial force */
1417             tx               = _mm_mul_ps(fscal,dx11);
1418             ty               = _mm_mul_ps(fscal,dy11);
1419             tz               = _mm_mul_ps(fscal,dz11);
1420
1421             /* Update vectorial force */
1422             fix1             = _mm_add_ps(fix1,tx);
1423             fiy1             = _mm_add_ps(fiy1,ty);
1424             fiz1             = _mm_add_ps(fiz1,tz);
1425
1426             fjx1             = _mm_add_ps(fjx1,tx);
1427             fjy1             = _mm_add_ps(fjy1,ty);
1428             fjz1             = _mm_add_ps(fjz1,tz);
1429
1430             /**************************
1431              * CALCULATE INTERACTIONS *
1432              **************************/
1433
1434             /* REACTION-FIELD ELECTROSTATICS */
1435             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1436
1437             fscal            = felec;
1438
1439             /* Calculate temporary vectorial force */
1440             tx               = _mm_mul_ps(fscal,dx12);
1441             ty               = _mm_mul_ps(fscal,dy12);
1442             tz               = _mm_mul_ps(fscal,dz12);
1443
1444             /* Update vectorial force */
1445             fix1             = _mm_add_ps(fix1,tx);
1446             fiy1             = _mm_add_ps(fiy1,ty);
1447             fiz1             = _mm_add_ps(fiz1,tz);
1448
1449             fjx2             = _mm_add_ps(fjx2,tx);
1450             fjy2             = _mm_add_ps(fjy2,ty);
1451             fjz2             = _mm_add_ps(fjz2,tz);
1452
1453             /**************************
1454              * CALCULATE INTERACTIONS *
1455              **************************/
1456
1457             /* REACTION-FIELD ELECTROSTATICS */
1458             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1459
1460             fscal            = felec;
1461
1462             /* Calculate temporary vectorial force */
1463             tx               = _mm_mul_ps(fscal,dx20);
1464             ty               = _mm_mul_ps(fscal,dy20);
1465             tz               = _mm_mul_ps(fscal,dz20);
1466
1467             /* Update vectorial force */
1468             fix2             = _mm_add_ps(fix2,tx);
1469             fiy2             = _mm_add_ps(fiy2,ty);
1470             fiz2             = _mm_add_ps(fiz2,tz);
1471
1472             fjx0             = _mm_add_ps(fjx0,tx);
1473             fjy0             = _mm_add_ps(fjy0,ty);
1474             fjz0             = _mm_add_ps(fjz0,tz);
1475
1476             /**************************
1477              * CALCULATE INTERACTIONS *
1478              **************************/
1479
1480             /* REACTION-FIELD ELECTROSTATICS */
1481             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1482
1483             fscal            = felec;
1484
1485             /* Calculate temporary vectorial force */
1486             tx               = _mm_mul_ps(fscal,dx21);
1487             ty               = _mm_mul_ps(fscal,dy21);
1488             tz               = _mm_mul_ps(fscal,dz21);
1489
1490             /* Update vectorial force */
1491             fix2             = _mm_add_ps(fix2,tx);
1492             fiy2             = _mm_add_ps(fiy2,ty);
1493             fiz2             = _mm_add_ps(fiz2,tz);
1494
1495             fjx1             = _mm_add_ps(fjx1,tx);
1496             fjy1             = _mm_add_ps(fjy1,ty);
1497             fjz1             = _mm_add_ps(fjz1,tz);
1498
1499             /**************************
1500              * CALCULATE INTERACTIONS *
1501              **************************/
1502
1503             /* REACTION-FIELD ELECTROSTATICS */
1504             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1505
1506             fscal            = felec;
1507
1508             /* Calculate temporary vectorial force */
1509             tx               = _mm_mul_ps(fscal,dx22);
1510             ty               = _mm_mul_ps(fscal,dy22);
1511             tz               = _mm_mul_ps(fscal,dz22);
1512
1513             /* Update vectorial force */
1514             fix2             = _mm_add_ps(fix2,tx);
1515             fiy2             = _mm_add_ps(fiy2,ty);
1516             fiz2             = _mm_add_ps(fiz2,tz);
1517
1518             fjx2             = _mm_add_ps(fjx2,tx);
1519             fjy2             = _mm_add_ps(fjy2,ty);
1520             fjz2             = _mm_add_ps(fjz2,tz);
1521
1522             fjptrA             = f+j_coord_offsetA;
1523             fjptrB             = f+j_coord_offsetB;
1524             fjptrC             = f+j_coord_offsetC;
1525             fjptrD             = f+j_coord_offsetD;
1526
1527             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1528                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1529
1530             /* Inner loop uses 270 flops */
1531         }
1532
1533         if(jidx<j_index_end)
1534         {
1535
1536             /* Get j neighbor index, and coordinate index */
1537             jnrlistA         = jjnr[jidx];
1538             jnrlistB         = jjnr[jidx+1];
1539             jnrlistC         = jjnr[jidx+2];
1540             jnrlistD         = jjnr[jidx+3];
1541             /* Sign of each element will be negative for non-real atoms.
1542              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1543              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1544              */
1545             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1546             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1547             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1548             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1549             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1550             j_coord_offsetA  = DIM*jnrA;
1551             j_coord_offsetB  = DIM*jnrB;
1552             j_coord_offsetC  = DIM*jnrC;
1553             j_coord_offsetD  = DIM*jnrD;
1554
1555             /* load j atom coordinates */
1556             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1557                                               x+j_coord_offsetC,x+j_coord_offsetD,
1558                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1559
1560             /* Calculate displacement vector */
1561             dx00             = _mm_sub_ps(ix0,jx0);
1562             dy00             = _mm_sub_ps(iy0,jy0);
1563             dz00             = _mm_sub_ps(iz0,jz0);
1564             dx01             = _mm_sub_ps(ix0,jx1);
1565             dy01             = _mm_sub_ps(iy0,jy1);
1566             dz01             = _mm_sub_ps(iz0,jz1);
1567             dx02             = _mm_sub_ps(ix0,jx2);
1568             dy02             = _mm_sub_ps(iy0,jy2);
1569             dz02             = _mm_sub_ps(iz0,jz2);
1570             dx10             = _mm_sub_ps(ix1,jx0);
1571             dy10             = _mm_sub_ps(iy1,jy0);
1572             dz10             = _mm_sub_ps(iz1,jz0);
1573             dx11             = _mm_sub_ps(ix1,jx1);
1574             dy11             = _mm_sub_ps(iy1,jy1);
1575             dz11             = _mm_sub_ps(iz1,jz1);
1576             dx12             = _mm_sub_ps(ix1,jx2);
1577             dy12             = _mm_sub_ps(iy1,jy2);
1578             dz12             = _mm_sub_ps(iz1,jz2);
1579             dx20             = _mm_sub_ps(ix2,jx0);
1580             dy20             = _mm_sub_ps(iy2,jy0);
1581             dz20             = _mm_sub_ps(iz2,jz0);
1582             dx21             = _mm_sub_ps(ix2,jx1);
1583             dy21             = _mm_sub_ps(iy2,jy1);
1584             dz21             = _mm_sub_ps(iz2,jz1);
1585             dx22             = _mm_sub_ps(ix2,jx2);
1586             dy22             = _mm_sub_ps(iy2,jy2);
1587             dz22             = _mm_sub_ps(iz2,jz2);
1588
1589             /* Calculate squared distance and things based on it */
1590             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1591             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1592             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1593             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1594             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1595             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1596             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1597             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1598             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1599
1600             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1601             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1602             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1603             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1604             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1605             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1606             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1607             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1608             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1609
1610             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1611             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1612             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1613             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1614             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1615             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1616             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1617             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1618             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1619
1620             fjx0             = _mm_setzero_ps();
1621             fjy0             = _mm_setzero_ps();
1622             fjz0             = _mm_setzero_ps();
1623             fjx1             = _mm_setzero_ps();
1624             fjy1             = _mm_setzero_ps();
1625             fjz1             = _mm_setzero_ps();
1626             fjx2             = _mm_setzero_ps();
1627             fjy2             = _mm_setzero_ps();
1628             fjz2             = _mm_setzero_ps();
1629
1630             /**************************
1631              * CALCULATE INTERACTIONS *
1632              **************************/
1633
1634             r00              = _mm_mul_ps(rsq00,rinv00);
1635             r00              = _mm_andnot_ps(dummy_mask,r00);
1636
1637             /* Calculate table index by multiplying r with table scale and truncate to integer */
1638             rt               = _mm_mul_ps(r00,vftabscale);
1639             vfitab           = _mm_cvttps_epi32(rt);
1640             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1641             vfitab           = _mm_slli_epi32(vfitab,3);
1642
1643             /* REACTION-FIELD ELECTROSTATICS */
1644             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1645
1646             /* CUBIC SPLINE TABLE DISPERSION */
1647             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1648             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1649             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1650             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1651             _MM_TRANSPOSE4_PS(Y,F,G,H);
1652             Heps             = _mm_mul_ps(vfeps,H);
1653             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1654             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1655             fvdw6            = _mm_mul_ps(c6_00,FF);
1656
1657             /* CUBIC SPLINE TABLE REPULSION */
1658             vfitab           = _mm_add_epi32(vfitab,ifour);
1659             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1660             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1661             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1662             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1663             _MM_TRANSPOSE4_PS(Y,F,G,H);
1664             Heps             = _mm_mul_ps(vfeps,H);
1665             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1666             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1667             fvdw12           = _mm_mul_ps(c12_00,FF);
1668             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1669
1670             fscal            = _mm_add_ps(felec,fvdw);
1671
1672             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1673
1674             /* Calculate temporary vectorial force */
1675             tx               = _mm_mul_ps(fscal,dx00);
1676             ty               = _mm_mul_ps(fscal,dy00);
1677             tz               = _mm_mul_ps(fscal,dz00);
1678
1679             /* Update vectorial force */
1680             fix0             = _mm_add_ps(fix0,tx);
1681             fiy0             = _mm_add_ps(fiy0,ty);
1682             fiz0             = _mm_add_ps(fiz0,tz);
1683
1684             fjx0             = _mm_add_ps(fjx0,tx);
1685             fjy0             = _mm_add_ps(fjy0,ty);
1686             fjz0             = _mm_add_ps(fjz0,tz);
1687
1688             /**************************
1689              * CALCULATE INTERACTIONS *
1690              **************************/
1691
1692             /* REACTION-FIELD ELECTROSTATICS */
1693             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1694
1695             fscal            = felec;
1696
1697             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1698
1699             /* Calculate temporary vectorial force */
1700             tx               = _mm_mul_ps(fscal,dx01);
1701             ty               = _mm_mul_ps(fscal,dy01);
1702             tz               = _mm_mul_ps(fscal,dz01);
1703
1704             /* Update vectorial force */
1705             fix0             = _mm_add_ps(fix0,tx);
1706             fiy0             = _mm_add_ps(fiy0,ty);
1707             fiz0             = _mm_add_ps(fiz0,tz);
1708
1709             fjx1             = _mm_add_ps(fjx1,tx);
1710             fjy1             = _mm_add_ps(fjy1,ty);
1711             fjz1             = _mm_add_ps(fjz1,tz);
1712
1713             /**************************
1714              * CALCULATE INTERACTIONS *
1715              **************************/
1716
1717             /* REACTION-FIELD ELECTROSTATICS */
1718             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1719
1720             fscal            = felec;
1721
1722             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1723
1724             /* Calculate temporary vectorial force */
1725             tx               = _mm_mul_ps(fscal,dx02);
1726             ty               = _mm_mul_ps(fscal,dy02);
1727             tz               = _mm_mul_ps(fscal,dz02);
1728
1729             /* Update vectorial force */
1730             fix0             = _mm_add_ps(fix0,tx);
1731             fiy0             = _mm_add_ps(fiy0,ty);
1732             fiz0             = _mm_add_ps(fiz0,tz);
1733
1734             fjx2             = _mm_add_ps(fjx2,tx);
1735             fjy2             = _mm_add_ps(fjy2,ty);
1736             fjz2             = _mm_add_ps(fjz2,tz);
1737
1738             /**************************
1739              * CALCULATE INTERACTIONS *
1740              **************************/
1741
1742             /* REACTION-FIELD ELECTROSTATICS */
1743             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1744
1745             fscal            = felec;
1746
1747             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1748
1749             /* Calculate temporary vectorial force */
1750             tx               = _mm_mul_ps(fscal,dx10);
1751             ty               = _mm_mul_ps(fscal,dy10);
1752             tz               = _mm_mul_ps(fscal,dz10);
1753
1754             /* Update vectorial force */
1755             fix1             = _mm_add_ps(fix1,tx);
1756             fiy1             = _mm_add_ps(fiy1,ty);
1757             fiz1             = _mm_add_ps(fiz1,tz);
1758
1759             fjx0             = _mm_add_ps(fjx0,tx);
1760             fjy0             = _mm_add_ps(fjy0,ty);
1761             fjz0             = _mm_add_ps(fjz0,tz);
1762
1763             /**************************
1764              * CALCULATE INTERACTIONS *
1765              **************************/
1766
1767             /* REACTION-FIELD ELECTROSTATICS */
1768             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1769
1770             fscal            = felec;
1771
1772             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1773
1774             /* Calculate temporary vectorial force */
1775             tx               = _mm_mul_ps(fscal,dx11);
1776             ty               = _mm_mul_ps(fscal,dy11);
1777             tz               = _mm_mul_ps(fscal,dz11);
1778
1779             /* Update vectorial force */
1780             fix1             = _mm_add_ps(fix1,tx);
1781             fiy1             = _mm_add_ps(fiy1,ty);
1782             fiz1             = _mm_add_ps(fiz1,tz);
1783
1784             fjx1             = _mm_add_ps(fjx1,tx);
1785             fjy1             = _mm_add_ps(fjy1,ty);
1786             fjz1             = _mm_add_ps(fjz1,tz);
1787
1788             /**************************
1789              * CALCULATE INTERACTIONS *
1790              **************************/
1791
1792             /* REACTION-FIELD ELECTROSTATICS */
1793             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1794
1795             fscal            = felec;
1796
1797             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1798
1799             /* Calculate temporary vectorial force */
1800             tx               = _mm_mul_ps(fscal,dx12);
1801             ty               = _mm_mul_ps(fscal,dy12);
1802             tz               = _mm_mul_ps(fscal,dz12);
1803
1804             /* Update vectorial force */
1805             fix1             = _mm_add_ps(fix1,tx);
1806             fiy1             = _mm_add_ps(fiy1,ty);
1807             fiz1             = _mm_add_ps(fiz1,tz);
1808
1809             fjx2             = _mm_add_ps(fjx2,tx);
1810             fjy2             = _mm_add_ps(fjy2,ty);
1811             fjz2             = _mm_add_ps(fjz2,tz);
1812
1813             /**************************
1814              * CALCULATE INTERACTIONS *
1815              **************************/
1816
1817             /* REACTION-FIELD ELECTROSTATICS */
1818             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1819
1820             fscal            = felec;
1821
1822             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1823
1824             /* Calculate temporary vectorial force */
1825             tx               = _mm_mul_ps(fscal,dx20);
1826             ty               = _mm_mul_ps(fscal,dy20);
1827             tz               = _mm_mul_ps(fscal,dz20);
1828
1829             /* Update vectorial force */
1830             fix2             = _mm_add_ps(fix2,tx);
1831             fiy2             = _mm_add_ps(fiy2,ty);
1832             fiz2             = _mm_add_ps(fiz2,tz);
1833
1834             fjx0             = _mm_add_ps(fjx0,tx);
1835             fjy0             = _mm_add_ps(fjy0,ty);
1836             fjz0             = _mm_add_ps(fjz0,tz);
1837
1838             /**************************
1839              * CALCULATE INTERACTIONS *
1840              **************************/
1841
1842             /* REACTION-FIELD ELECTROSTATICS */
1843             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1844
1845             fscal            = felec;
1846
1847             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1848
1849             /* Calculate temporary vectorial force */
1850             tx               = _mm_mul_ps(fscal,dx21);
1851             ty               = _mm_mul_ps(fscal,dy21);
1852             tz               = _mm_mul_ps(fscal,dz21);
1853
1854             /* Update vectorial force */
1855             fix2             = _mm_add_ps(fix2,tx);
1856             fiy2             = _mm_add_ps(fiy2,ty);
1857             fiz2             = _mm_add_ps(fiz2,tz);
1858
1859             fjx1             = _mm_add_ps(fjx1,tx);
1860             fjy1             = _mm_add_ps(fjy1,ty);
1861             fjz1             = _mm_add_ps(fjz1,tz);
1862
1863             /**************************
1864              * CALCULATE INTERACTIONS *
1865              **************************/
1866
1867             /* REACTION-FIELD ELECTROSTATICS */
1868             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1869
1870             fscal            = felec;
1871
1872             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1873
1874             /* Calculate temporary vectorial force */
1875             tx               = _mm_mul_ps(fscal,dx22);
1876             ty               = _mm_mul_ps(fscal,dy22);
1877             tz               = _mm_mul_ps(fscal,dz22);
1878
1879             /* Update vectorial force */
1880             fix2             = _mm_add_ps(fix2,tx);
1881             fiy2             = _mm_add_ps(fiy2,ty);
1882             fiz2             = _mm_add_ps(fiz2,tz);
1883
1884             fjx2             = _mm_add_ps(fjx2,tx);
1885             fjy2             = _mm_add_ps(fjy2,ty);
1886             fjz2             = _mm_add_ps(fjz2,tz);
1887
1888             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1889             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1890             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1891             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1892
1893             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1894                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1895
1896             /* Inner loop uses 271 flops */
1897         }
1898
1899         /* End of innermost loop */
1900
1901         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1902                                               f+i_coord_offset,fshift+i_shift_offset);
1903
1904         /* Increment number of inner iterations */
1905         inneriter                  += j_index_end - j_index_start;
1906
1907         /* Outer loop uses 18 flops */
1908     }
1909
1910     /* Increment number of outer iterations */
1911     outeriter        += nri;
1912
1913     /* Update outer/inner flops */
1914
1915     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*271);
1916 }