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, 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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse2_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_sse2_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  99     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 100     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 101     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 102     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 103     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 104     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 105     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 113     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 114     __m128i          vfitab;
 115     __m128i          ifour       = _mm_set1_epi32(4);
 116     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 117     real             *vftab;
 118     __m128           dummy_mask,cutoff_mask;
 119     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 120     __m128           one     = _mm_set1_ps(1.0);
 121     __m128           two     = _mm_set1_ps(2.0);
 122     x                = xx[0];
 123     f                = ff[0];
 124
 125     nri              = nlist->nri;
 126     iinr             = nlist->iinr;
 127     jindex           = nlist->jindex;
 128     jjnr             = nlist->jjnr;
 129     shiftidx         = nlist->shift;
 130     gid              = nlist->gid;
 131     shiftvec         = fr->shift_vec[0];
 132     fshift           = fr->fshift[0];
 133     facel            = _mm_set1_ps(fr->epsfac);
 134     charge           = mdatoms->chargeA;
 135     krf              = _mm_set1_ps(fr->ic->k_rf);
 136     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 137     crf              = _mm_set1_ps(fr->ic->c_rf);
 138     nvdwtype         = fr->ntype;
 139     vdwparam         = fr->nbfp;
 140     vdwtype          = mdatoms->typeA;
 141
 142     vftab            = kernel_data->table_vdw->data;
 143     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 144
 145     /* Setup water-specific parameters */
 146     inr              = nlist->iinr[0];
 147     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 148     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 149     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 150     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 151
 152     jq0              = _mm_set1_ps(charge[inr+0]);
 153     jq1              = _mm_set1_ps(charge[inr+1]);
 154     jq2              = _mm_set1_ps(charge[inr+2]);
 155     vdwjidx0A        = 2*vdwtype[inr+0];
 156     qq00             = _mm_mul_ps(iq0,jq0);
 157     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 158     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 159     qq01             = _mm_mul_ps(iq0,jq1);
 160     qq02             = _mm_mul_ps(iq0,jq2);
 161     qq10             = _mm_mul_ps(iq1,jq0);
 162     qq11             = _mm_mul_ps(iq1,jq1);
 163     qq12             = _mm_mul_ps(iq1,jq2);
 164     qq20             = _mm_mul_ps(iq2,jq0);
 165     qq21             = _mm_mul_ps(iq2,jq1);
 166     qq22             = _mm_mul_ps(iq2,jq2);
 167
 168     /* Avoid stupid compiler warnings */
 169     jnrA = jnrB = jnrC = jnrD = 0;
 170     j_coord_offsetA = 0;
 171     j_coord_offsetB = 0;
 172     j_coord_offsetC = 0;
 173     j_coord_offsetD = 0;
 174
 175     outeriter        = 0;
 176     inneriter        = 0;
 177
 178     for(iidx=0;iidx<4*DIM;iidx++)
 179     {
 180         scratch[iidx] = 0.0;
 181     }
 182
 183     /* Start outer loop over neighborlists */
 184     for(iidx=0; iidx<nri; iidx++)
 185     {
 186         /* Load shift vector for this list */
 187         i_shift_offset   = DIM*shiftidx[iidx];
 188
 189         /* Load limits for loop over neighbors */
 190         j_index_start    = jindex[iidx];
 191         j_index_end      = jindex[iidx+1];
 192
 193         /* Get outer coordinate index */
 194         inr              = iinr[iidx];
 195         i_coord_offset   = DIM*inr;
 196
 197         /* Load i particle coords and add shift vector */
 198         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 199                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 200
 201         fix0             = _mm_setzero_ps();
 202         fiy0             = _mm_setzero_ps();
 203         fiz0             = _mm_setzero_ps();
 204         fix1             = _mm_setzero_ps();
 205         fiy1             = _mm_setzero_ps();
 206         fiz1             = _mm_setzero_ps();
 207         fix2             = _mm_setzero_ps();
 208         fiy2             = _mm_setzero_ps();
 209         fiz2             = _mm_setzero_ps();
 210
 211         /* Reset potential sums */
 212         velecsum         = _mm_setzero_ps();
 213         vvdwsum          = _mm_setzero_ps();
 214
 215         /* Start inner kernel loop */
 216         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 217         {
 218
 219             /* Get j neighbor index, and coordinate index */
 220             jnrA             = jjnr[jidx];
 221             jnrB             = jjnr[jidx+1];
 222             jnrC             = jjnr[jidx+2];
 223             jnrD             = jjnr[jidx+3];
 224             j_coord_offsetA  = DIM*jnrA;
 225             j_coord_offsetB  = DIM*jnrB;
 226             j_coord_offsetC  = DIM*jnrC;
 227             j_coord_offsetD  = DIM*jnrD;
 228
 229             /* load j atom coordinates */
 230             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 231                                               x+j_coord_offsetC,x+j_coord_offsetD,
 232                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 233
 234             /* Calculate displacement vector */
 235             dx00             = _mm_sub_ps(ix0,jx0);
 236             dy00             = _mm_sub_ps(iy0,jy0);
 237             dz00             = _mm_sub_ps(iz0,jz0);
 238             dx01             = _mm_sub_ps(ix0,jx1);
 239             dy01             = _mm_sub_ps(iy0,jy1);
 240             dz01             = _mm_sub_ps(iz0,jz1);
 241             dx02             = _mm_sub_ps(ix0,jx2);
 242             dy02             = _mm_sub_ps(iy0,jy2);
 243             dz02             = _mm_sub_ps(iz0,jz2);
 244             dx10             = _mm_sub_ps(ix1,jx0);
 245             dy10             = _mm_sub_ps(iy1,jy0);
 246             dz10             = _mm_sub_ps(iz1,jz0);
 247             dx11             = _mm_sub_ps(ix1,jx1);
 248             dy11             = _mm_sub_ps(iy1,jy1);
 249             dz11             = _mm_sub_ps(iz1,jz1);
 250             dx12             = _mm_sub_ps(ix1,jx2);
 251             dy12             = _mm_sub_ps(iy1,jy2);
 252             dz12             = _mm_sub_ps(iz1,jz2);
 253             dx20             = _mm_sub_ps(ix2,jx0);
 254             dy20             = _mm_sub_ps(iy2,jy0);
 255             dz20             = _mm_sub_ps(iz2,jz0);
 256             dx21             = _mm_sub_ps(ix2,jx1);
 257             dy21             = _mm_sub_ps(iy2,jy1);
 258             dz21             = _mm_sub_ps(iz2,jz1);
 259             dx22             = _mm_sub_ps(ix2,jx2);
 260             dy22             = _mm_sub_ps(iy2,jy2);
 261             dz22             = _mm_sub_ps(iz2,jz2);
 262
 263             /* Calculate squared distance and things based on it */
 264             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 265             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 266             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 267             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 268             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 269             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 270             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 271             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 272             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 273
 274             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 275             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 276             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 277             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 278             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 279             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 280             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 281             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 282             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 283
 284             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 285             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 286             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 287             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 288             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 289             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 290             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 291             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 292             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 293
 294             fjx0             = _mm_setzero_ps();
 295             fjy0             = _mm_setzero_ps();
 296             fjz0             = _mm_setzero_ps();
 297             fjx1             = _mm_setzero_ps();
 298             fjy1             = _mm_setzero_ps();
 299             fjz1             = _mm_setzero_ps();
 300             fjx2             = _mm_setzero_ps();
 301             fjy2             = _mm_setzero_ps();
 302             fjz2             = _mm_setzero_ps();
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             r00              = _mm_mul_ps(rsq00,rinv00);
 309
 310             /* Calculate table index by multiplying r with table scale and truncate to integer */
 311             rt               = _mm_mul_ps(r00,vftabscale);
 312             vfitab           = _mm_cvttps_epi32(rt);
 313             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 314             vfitab           = _mm_slli_epi32(vfitab,3);
 315
 316             /* REACTION-FIELD ELECTROSTATICS */
 317             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 318             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 319
 320             /* CUBIC SPLINE TABLE DISPERSION */
 321             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 322             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 323             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 324             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 325             _MM_TRANSPOSE4_PS(Y,F,G,H);
 326             Heps             = _mm_mul_ps(vfeps,H);
 327             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 328             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 329             vvdw6            = _mm_mul_ps(c6_00,VV);
 330             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 331             fvdw6            = _mm_mul_ps(c6_00,FF);
 332
 333             /* CUBIC SPLINE TABLE REPULSION */
 334             vfitab           = _mm_add_epi32(vfitab,ifour);
 335             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 336             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 337             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 338             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 339             _MM_TRANSPOSE4_PS(Y,F,G,H);
 340             Heps             = _mm_mul_ps(vfeps,H);
 341             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 342             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 343             vvdw12           = _mm_mul_ps(c12_00,VV);
 344             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 345             fvdw12           = _mm_mul_ps(c12_00,FF);
 346             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 347             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velecsum         = _mm_add_ps(velecsum,velec);
 351             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 352
 353             fscal            = _mm_add_ps(felec,fvdw);
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = _mm_mul_ps(fscal,dx00);
 357             ty               = _mm_mul_ps(fscal,dy00);
 358             tz               = _mm_mul_ps(fscal,dz00);
 359
 360             /* Update vectorial force */
 361             fix0             = _mm_add_ps(fix0,tx);
 362             fiy0             = _mm_add_ps(fiy0,ty);
 363             fiz0             = _mm_add_ps(fiz0,tz);
 364
 365             fjx0             = _mm_add_ps(fjx0,tx);
 366             fjy0             = _mm_add_ps(fjy0,ty);
 367             fjz0             = _mm_add_ps(fjz0,tz);
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             /* REACTION-FIELD ELECTROSTATICS */
 374             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 375             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 376
 377             /* Update potential sum for this i atom from the interaction with this j atom. */
 378             velecsum         = _mm_add_ps(velecsum,velec);
 379
 380             fscal            = felec;
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = _mm_mul_ps(fscal,dx01);
 384             ty               = _mm_mul_ps(fscal,dy01);
 385             tz               = _mm_mul_ps(fscal,dz01);
 386
 387             /* Update vectorial force */
 388             fix0             = _mm_add_ps(fix0,tx);
 389             fiy0             = _mm_add_ps(fiy0,ty);
 390             fiz0             = _mm_add_ps(fiz0,tz);
 391
 392             fjx1             = _mm_add_ps(fjx1,tx);
 393             fjy1             = _mm_add_ps(fjy1,ty);
 394             fjz1             = _mm_add_ps(fjz1,tz);
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             /* REACTION-FIELD ELECTROSTATICS */
 401             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 402             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 403
 404             /* Update potential sum for this i atom from the interaction with this j atom. */
 405             velecsum         = _mm_add_ps(velecsum,velec);
 406
 407             fscal            = felec;
 408
 409             /* Calculate temporary vectorial force */
 410             tx               = _mm_mul_ps(fscal,dx02);
 411             ty               = _mm_mul_ps(fscal,dy02);
 412             tz               = _mm_mul_ps(fscal,dz02);
 413
 414             /* Update vectorial force */
 415             fix0             = _mm_add_ps(fix0,tx);
 416             fiy0             = _mm_add_ps(fiy0,ty);
 417             fiz0             = _mm_add_ps(fiz0,tz);
 418
 419             fjx2             = _mm_add_ps(fjx2,tx);
 420             fjy2             = _mm_add_ps(fjy2,ty);
 421             fjz2             = _mm_add_ps(fjz2,tz);
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             /* REACTION-FIELD ELECTROSTATICS */
 428             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 429             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 430
 431             /* Update potential sum for this i atom from the interaction with this j atom. */
 432             velecsum         = _mm_add_ps(velecsum,velec);
 433
 434             fscal            = felec;
 435
 436             /* Calculate temporary vectorial force */
 437             tx               = _mm_mul_ps(fscal,dx10);
 438             ty               = _mm_mul_ps(fscal,dy10);
 439             tz               = _mm_mul_ps(fscal,dz10);
 440
 441             /* Update vectorial force */
 442             fix1             = _mm_add_ps(fix1,tx);
 443             fiy1             = _mm_add_ps(fiy1,ty);
 444             fiz1             = _mm_add_ps(fiz1,tz);
 445
 446             fjx0             = _mm_add_ps(fjx0,tx);
 447             fjy0             = _mm_add_ps(fjy0,ty);
 448             fjz0             = _mm_add_ps(fjz0,tz);
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             /* REACTION-FIELD ELECTROSTATICS */
 455             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 456             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 457
 458             /* Update potential sum for this i atom from the interaction with this j atom. */
 459             velecsum         = _mm_add_ps(velecsum,velec);
 460
 461             fscal            = felec;
 462
 463             /* Calculate temporary vectorial force */
 464             tx               = _mm_mul_ps(fscal,dx11);
 465             ty               = _mm_mul_ps(fscal,dy11);
 466             tz               = _mm_mul_ps(fscal,dz11);
 467
 468             /* Update vectorial force */
 469             fix1             = _mm_add_ps(fix1,tx);
 470             fiy1             = _mm_add_ps(fiy1,ty);
 471             fiz1             = _mm_add_ps(fiz1,tz);
 472
 473             fjx1             = _mm_add_ps(fjx1,tx);
 474             fjy1             = _mm_add_ps(fjy1,ty);
 475             fjz1             = _mm_add_ps(fjz1,tz);
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             /* REACTION-FIELD ELECTROSTATICS */
 482             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 483             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 484
 485             /* Update potential sum for this i atom from the interaction with this j atom. */
 486             velecsum         = _mm_add_ps(velecsum,velec);
 487
 488             fscal            = felec;
 489
 490             /* Calculate temporary vectorial force */
 491             tx               = _mm_mul_ps(fscal,dx12);
 492             ty               = _mm_mul_ps(fscal,dy12);
 493             tz               = _mm_mul_ps(fscal,dz12);
 494
 495             /* Update vectorial force */
 496             fix1             = _mm_add_ps(fix1,tx);
 497             fiy1             = _mm_add_ps(fiy1,ty);
 498             fiz1             = _mm_add_ps(fiz1,tz);
 499
 500             fjx2             = _mm_add_ps(fjx2,tx);
 501             fjy2             = _mm_add_ps(fjy2,ty);
 502             fjz2             = _mm_add_ps(fjz2,tz);
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             /* REACTION-FIELD ELECTROSTATICS */
 509             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 510             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 511
 512             /* Update potential sum for this i atom from the interaction with this j atom. */
 513             velecsum         = _mm_add_ps(velecsum,velec);
 514
 515             fscal            = felec;
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = _mm_mul_ps(fscal,dx20);
 519             ty               = _mm_mul_ps(fscal,dy20);
 520             tz               = _mm_mul_ps(fscal,dz20);
 521
 522             /* Update vectorial force */
 523             fix2             = _mm_add_ps(fix2,tx);
 524             fiy2             = _mm_add_ps(fiy2,ty);
 525             fiz2             = _mm_add_ps(fiz2,tz);
 526
 527             fjx0             = _mm_add_ps(fjx0,tx);
 528             fjy0             = _mm_add_ps(fjy0,ty);
 529             fjz0             = _mm_add_ps(fjz0,tz);
 530
 531             /**************************
 532              * CALCULATE INTERACTIONS *
 533              **************************/
 534
 535             /* REACTION-FIELD ELECTROSTATICS */
 536             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 537             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 538
 539             /* Update potential sum for this i atom from the interaction with this j atom. */
 540             velecsum         = _mm_add_ps(velecsum,velec);
 541
 542             fscal            = felec;
 543
 544             /* Calculate temporary vectorial force */
 545             tx               = _mm_mul_ps(fscal,dx21);
 546             ty               = _mm_mul_ps(fscal,dy21);
 547             tz               = _mm_mul_ps(fscal,dz21);
 548
 549             /* Update vectorial force */
 550             fix2             = _mm_add_ps(fix2,tx);
 551             fiy2             = _mm_add_ps(fiy2,ty);
 552             fiz2             = _mm_add_ps(fiz2,tz);
 553
 554             fjx1             = _mm_add_ps(fjx1,tx);
 555             fjy1             = _mm_add_ps(fjy1,ty);
 556             fjz1             = _mm_add_ps(fjz1,tz);
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             /* REACTION-FIELD ELECTROSTATICS */
 563             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 564             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 565
 566             /* Update potential sum for this i atom from the interaction with this j atom. */
 567             velecsum         = _mm_add_ps(velecsum,velec);
 568
 569             fscal            = felec;
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = _mm_mul_ps(fscal,dx22);
 573             ty               = _mm_mul_ps(fscal,dy22);
 574             tz               = _mm_mul_ps(fscal,dz22);
 575
 576             /* Update vectorial force */
 577             fix2             = _mm_add_ps(fix2,tx);
 578             fiy2             = _mm_add_ps(fiy2,ty);
 579             fiz2             = _mm_add_ps(fiz2,tz);
 580
 581             fjx2             = _mm_add_ps(fjx2,tx);
 582             fjy2             = _mm_add_ps(fjy2,ty);
 583             fjz2             = _mm_add_ps(fjz2,tz);
 584
 585             fjptrA             = f+j_coord_offsetA;
 586             fjptrB             = f+j_coord_offsetB;
 587             fjptrC             = f+j_coord_offsetC;
 588             fjptrD             = f+j_coord_offsetD;
 589
 590             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 591                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 592
 593             /* Inner loop uses 323 flops */
 594         }
 595
 596         if(jidx<j_index_end)
 597         {
 598
 599             /* Get j neighbor index, and coordinate index */
 600             jnrlistA         = jjnr[jidx];
 601             jnrlistB         = jjnr[jidx+1];
 602             jnrlistC         = jjnr[jidx+2];
 603             jnrlistD         = jjnr[jidx+3];
 604             /* Sign of each element will be negative for non-real atoms.
 605              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 606              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 607              */
 608             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 609             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 610             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 611             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 612             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 613             j_coord_offsetA  = DIM*jnrA;
 614             j_coord_offsetB  = DIM*jnrB;
 615             j_coord_offsetC  = DIM*jnrC;
 616             j_coord_offsetD  = DIM*jnrD;
 617
 618             /* load j atom coordinates */
 619             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 620                                               x+j_coord_offsetC,x+j_coord_offsetD,
 621                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 622
 623             /* Calculate displacement vector */
 624             dx00             = _mm_sub_ps(ix0,jx0);
 625             dy00             = _mm_sub_ps(iy0,jy0);
 626             dz00             = _mm_sub_ps(iz0,jz0);
 627             dx01             = _mm_sub_ps(ix0,jx1);
 628             dy01             = _mm_sub_ps(iy0,jy1);
 629             dz01             = _mm_sub_ps(iz0,jz1);
 630             dx02             = _mm_sub_ps(ix0,jx2);
 631             dy02             = _mm_sub_ps(iy0,jy2);
 632             dz02             = _mm_sub_ps(iz0,jz2);
 633             dx10             = _mm_sub_ps(ix1,jx0);
 634             dy10             = _mm_sub_ps(iy1,jy0);
 635             dz10             = _mm_sub_ps(iz1,jz0);
 636             dx11             = _mm_sub_ps(ix1,jx1);
 637             dy11             = _mm_sub_ps(iy1,jy1);
 638             dz11             = _mm_sub_ps(iz1,jz1);
 639             dx12             = _mm_sub_ps(ix1,jx2);
 640             dy12             = _mm_sub_ps(iy1,jy2);
 641             dz12             = _mm_sub_ps(iz1,jz2);
 642             dx20             = _mm_sub_ps(ix2,jx0);
 643             dy20             = _mm_sub_ps(iy2,jy0);
 644             dz20             = _mm_sub_ps(iz2,jz0);
 645             dx21             = _mm_sub_ps(ix2,jx1);
 646             dy21             = _mm_sub_ps(iy2,jy1);
 647             dz21             = _mm_sub_ps(iz2,jz1);
 648             dx22             = _mm_sub_ps(ix2,jx2);
 649             dy22             = _mm_sub_ps(iy2,jy2);
 650             dz22             = _mm_sub_ps(iz2,jz2);
 651
 652             /* Calculate squared distance and things based on it */
 653             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 654             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 655             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 656             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 657             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 658             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 659             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 660             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 661             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 662
 663             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 664             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 665             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 666             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 667             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 668             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 669             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 670             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 671             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 672
 673             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 674             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 675             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 676             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 677             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 678             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 679             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 680             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 681             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 682
 683             fjx0             = _mm_setzero_ps();
 684             fjy0             = _mm_setzero_ps();
 685             fjz0             = _mm_setzero_ps();
 686             fjx1             = _mm_setzero_ps();
 687             fjy1             = _mm_setzero_ps();
 688             fjz1             = _mm_setzero_ps();
 689             fjx2             = _mm_setzero_ps();
 690             fjy2             = _mm_setzero_ps();
 691             fjz2             = _mm_setzero_ps();
 692
 693             /**************************
 694              * CALCULATE INTERACTIONS *
 695              **************************/
 696
 697             r00              = _mm_mul_ps(rsq00,rinv00);
 698             r00              = _mm_andnot_ps(dummy_mask,r00);
 699
 700             /* Calculate table index by multiplying r with table scale and truncate to integer */
 701             rt               = _mm_mul_ps(r00,vftabscale);
 702             vfitab           = _mm_cvttps_epi32(rt);
 703             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 704             vfitab           = _mm_slli_epi32(vfitab,3);
 705
 706             /* REACTION-FIELD ELECTROSTATICS */
 707             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 708             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 709
 710             /* CUBIC SPLINE TABLE DISPERSION */
 711             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 712             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 713             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 714             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 715             _MM_TRANSPOSE4_PS(Y,F,G,H);
 716             Heps             = _mm_mul_ps(vfeps,H);
 717             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 718             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 719             vvdw6            = _mm_mul_ps(c6_00,VV);
 720             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 721             fvdw6            = _mm_mul_ps(c6_00,FF);
 722
 723             /* CUBIC SPLINE TABLE REPULSION */
 724             vfitab           = _mm_add_epi32(vfitab,ifour);
 725             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 726             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 727             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 728             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 729             _MM_TRANSPOSE4_PS(Y,F,G,H);
 730             Heps             = _mm_mul_ps(vfeps,H);
 731             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 732             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 733             vvdw12           = _mm_mul_ps(c12_00,VV);
 734             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 735             fvdw12           = _mm_mul_ps(c12_00,FF);
 736             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 737             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 738
 739             /* Update potential sum for this i atom from the interaction with this j atom. */
 740             velec            = _mm_andnot_ps(dummy_mask,velec);
 741             velecsum         = _mm_add_ps(velecsum,velec);
 742             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 743             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 744
 745             fscal            = _mm_add_ps(felec,fvdw);
 746
 747             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 748
 749             /* Calculate temporary vectorial force */
 750             tx               = _mm_mul_ps(fscal,dx00);
 751             ty               = _mm_mul_ps(fscal,dy00);
 752             tz               = _mm_mul_ps(fscal,dz00);
 753
 754             /* Update vectorial force */
 755             fix0             = _mm_add_ps(fix0,tx);
 756             fiy0             = _mm_add_ps(fiy0,ty);
 757             fiz0             = _mm_add_ps(fiz0,tz);
 758
 759             fjx0             = _mm_add_ps(fjx0,tx);
 760             fjy0             = _mm_add_ps(fjy0,ty);
 761             fjz0             = _mm_add_ps(fjz0,tz);
 762
 763             /**************************
 764              * CALCULATE INTERACTIONS *
 765              **************************/
 766
 767             /* REACTION-FIELD ELECTROSTATICS */
 768             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 769             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 770
 771             /* Update potential sum for this i atom from the interaction with this j atom. */
 772             velec            = _mm_andnot_ps(dummy_mask,velec);
 773             velecsum         = _mm_add_ps(velecsum,velec);
 774
 775             fscal            = felec;
 776
 777             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 778
 779             /* Calculate temporary vectorial force */
 780             tx               = _mm_mul_ps(fscal,dx01);
 781             ty               = _mm_mul_ps(fscal,dy01);
 782             tz               = _mm_mul_ps(fscal,dz01);
 783
 784             /* Update vectorial force */
 785             fix0             = _mm_add_ps(fix0,tx);
 786             fiy0             = _mm_add_ps(fiy0,ty);
 787             fiz0             = _mm_add_ps(fiz0,tz);
 788
 789             fjx1             = _mm_add_ps(fjx1,tx);
 790             fjy1             = _mm_add_ps(fjy1,ty);
 791             fjz1             = _mm_add_ps(fjz1,tz);
 792
 793             /**************************
 794              * CALCULATE INTERACTIONS *
 795              **************************/
 796
 797             /* REACTION-FIELD ELECTROSTATICS */
 798             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 799             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 800
 801             /* Update potential sum for this i atom from the interaction with this j atom. */
 802             velec            = _mm_andnot_ps(dummy_mask,velec);
 803             velecsum         = _mm_add_ps(velecsum,velec);
 804
 805             fscal            = felec;
 806
 807             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 808
 809             /* Calculate temporary vectorial force */
 810             tx               = _mm_mul_ps(fscal,dx02);
 811             ty               = _mm_mul_ps(fscal,dy02);
 812             tz               = _mm_mul_ps(fscal,dz02);
 813
 814             /* Update vectorial force */
 815             fix0             = _mm_add_ps(fix0,tx);
 816             fiy0             = _mm_add_ps(fiy0,ty);
 817             fiz0             = _mm_add_ps(fiz0,tz);
 818
 819             fjx2             = _mm_add_ps(fjx2,tx);
 820             fjy2             = _mm_add_ps(fjy2,ty);
 821             fjz2             = _mm_add_ps(fjz2,tz);
 822
 823             /**************************
 824              * CALCULATE INTERACTIONS *
 825              **************************/
 826
 827             /* REACTION-FIELD ELECTROSTATICS */
 828             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 829             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 830
 831             /* Update potential sum for this i atom from the interaction with this j atom. */
 832             velec            = _mm_andnot_ps(dummy_mask,velec);
 833             velecsum         = _mm_add_ps(velecsum,velec);
 834
 835             fscal            = felec;
 836
 837             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 838
 839             /* Calculate temporary vectorial force */
 840             tx               = _mm_mul_ps(fscal,dx10);
 841             ty               = _mm_mul_ps(fscal,dy10);
 842             tz               = _mm_mul_ps(fscal,dz10);
 843
 844             /* Update vectorial force */
 845             fix1             = _mm_add_ps(fix1,tx);
 846             fiy1             = _mm_add_ps(fiy1,ty);
 847             fiz1             = _mm_add_ps(fiz1,tz);
 848
 849             fjx0             = _mm_add_ps(fjx0,tx);
 850             fjy0             = _mm_add_ps(fjy0,ty);
 851             fjz0             = _mm_add_ps(fjz0,tz);
 852
 853             /**************************
 854              * CALCULATE INTERACTIONS *
 855              **************************/
 856
 857             /* REACTION-FIELD ELECTROSTATICS */
 858             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 859             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 860
 861             /* Update potential sum for this i atom from the interaction with this j atom. */
 862             velec            = _mm_andnot_ps(dummy_mask,velec);
 863             velecsum         = _mm_add_ps(velecsum,velec);
 864
 865             fscal            = felec;
 866
 867             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 868
 869             /* Calculate temporary vectorial force */
 870             tx               = _mm_mul_ps(fscal,dx11);
 871             ty               = _mm_mul_ps(fscal,dy11);
 872             tz               = _mm_mul_ps(fscal,dz11);
 873
 874             /* Update vectorial force */
 875             fix1             = _mm_add_ps(fix1,tx);
 876             fiy1             = _mm_add_ps(fiy1,ty);
 877             fiz1             = _mm_add_ps(fiz1,tz);
 878
 879             fjx1             = _mm_add_ps(fjx1,tx);
 880             fjy1             = _mm_add_ps(fjy1,ty);
 881             fjz1             = _mm_add_ps(fjz1,tz);
 882
 883             /**************************
 884              * CALCULATE INTERACTIONS *
 885              **************************/
 886
 887             /* REACTION-FIELD ELECTROSTATICS */
 888             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 889             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 890
 891             /* Update potential sum for this i atom from the interaction with this j atom. */
 892             velec            = _mm_andnot_ps(dummy_mask,velec);
 893             velecsum         = _mm_add_ps(velecsum,velec);
 894
 895             fscal            = felec;
 896
 897             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 898
 899             /* Calculate temporary vectorial force */
 900             tx               = _mm_mul_ps(fscal,dx12);
 901             ty               = _mm_mul_ps(fscal,dy12);
 902             tz               = _mm_mul_ps(fscal,dz12);
 903
 904             /* Update vectorial force */
 905             fix1             = _mm_add_ps(fix1,tx);
 906             fiy1             = _mm_add_ps(fiy1,ty);
 907             fiz1             = _mm_add_ps(fiz1,tz);
 908
 909             fjx2             = _mm_add_ps(fjx2,tx);
 910             fjy2             = _mm_add_ps(fjy2,ty);
 911             fjz2             = _mm_add_ps(fjz2,tz);
 912
 913             /**************************
 914              * CALCULATE INTERACTIONS *
 915              **************************/
 916
 917             /* REACTION-FIELD ELECTROSTATICS */
 918             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 919             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 920
 921             /* Update potential sum for this i atom from the interaction with this j atom. */
 922             velec            = _mm_andnot_ps(dummy_mask,velec);
 923             velecsum         = _mm_add_ps(velecsum,velec);
 924
 925             fscal            = felec;
 926
 927             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 928
 929             /* Calculate temporary vectorial force */
 930             tx               = _mm_mul_ps(fscal,dx20);
 931             ty               = _mm_mul_ps(fscal,dy20);
 932             tz               = _mm_mul_ps(fscal,dz20);
 933
 934             /* Update vectorial force */
 935             fix2             = _mm_add_ps(fix2,tx);
 936             fiy2             = _mm_add_ps(fiy2,ty);
 937             fiz2             = _mm_add_ps(fiz2,tz);
 938
 939             fjx0             = _mm_add_ps(fjx0,tx);
 940             fjy0             = _mm_add_ps(fjy0,ty);
 941             fjz0             = _mm_add_ps(fjz0,tz);
 942
 943             /**************************
 944              * CALCULATE INTERACTIONS *
 945              **************************/
 946
 947             /* REACTION-FIELD ELECTROSTATICS */
 948             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 949             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 950
 951             /* Update potential sum for this i atom from the interaction with this j atom. */
 952             velec            = _mm_andnot_ps(dummy_mask,velec);
 953             velecsum         = _mm_add_ps(velecsum,velec);
 954
 955             fscal            = felec;
 956
 957             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 958
 959             /* Calculate temporary vectorial force */
 960             tx               = _mm_mul_ps(fscal,dx21);
 961             ty               = _mm_mul_ps(fscal,dy21);
 962             tz               = _mm_mul_ps(fscal,dz21);
 963
 964             /* Update vectorial force */
 965             fix2             = _mm_add_ps(fix2,tx);
 966             fiy2             = _mm_add_ps(fiy2,ty);
 967             fiz2             = _mm_add_ps(fiz2,tz);
 968
 969             fjx1             = _mm_add_ps(fjx1,tx);
 970             fjy1             = _mm_add_ps(fjy1,ty);
 971             fjz1             = _mm_add_ps(fjz1,tz);
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             /* REACTION-FIELD ELECTROSTATICS */
 978             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 979             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 980
 981             /* Update potential sum for this i atom from the interaction with this j atom. */
 982             velec            = _mm_andnot_ps(dummy_mask,velec);
 983             velecsum         = _mm_add_ps(velecsum,velec);
 984
 985             fscal            = felec;
 986
 987             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 988
 989             /* Calculate temporary vectorial force */
 990             tx               = _mm_mul_ps(fscal,dx22);
 991             ty               = _mm_mul_ps(fscal,dy22);
 992             tz               = _mm_mul_ps(fscal,dz22);
 993
 994             /* Update vectorial force */
 995             fix2             = _mm_add_ps(fix2,tx);
 996             fiy2             = _mm_add_ps(fiy2,ty);
 997             fiz2             = _mm_add_ps(fiz2,tz);
 998
 999             fjx2             = _mm_add_ps(fjx2,tx);
1000             fjy2             = _mm_add_ps(fjy2,ty);
1001             fjz2             = _mm_add_ps(fjz2,tz);
1002
1003             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1004             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1005             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1006             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1007
1008             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1009                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1010
1011             /* Inner loop uses 324 flops */
1012         }
1013
1014         /* End of innermost loop */
1015
1016         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1017                                               f+i_coord_offset,fshift+i_shift_offset);
1018
1019         ggid                        = gid[iidx];
1020         /* Update potential energies */
1021         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1022         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1023
1024         /* Increment number of inner iterations */
1025         inneriter                  += j_index_end - j_index_start;
1026
1027         /* Outer loop uses 20 flops */
1028     }
1029
1030     /* Increment number of outer iterations */
1031     outeriter        += nri;
1032
1033     /* Update outer/inner flops */
1034
1035     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*324);
1036 }
1037 /*
1038  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse2_single
1039  * Electrostatics interaction: ReactionField
1040  * VdW interaction:            CubicSplineTable
1041  * Geometry:                   Water3-Water3
1042  * Calculate force/pot:        Force
1043  */
1044 void
1045 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_sse2_single
1046                     (t_nblist                    * gmx_restrict       nlist,
1047                      rvec                        * gmx_restrict          xx,
1048                      rvec                        * gmx_restrict          ff,
1049                      t_forcerec                  * gmx_restrict          fr,
1050                      t_mdatoms                   * gmx_restrict     mdatoms,
1051                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1052                      t_nrnb                      * gmx_restrict        nrnb)
1053 {
1054     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1055      * just 0 for non-waters.
1056      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1057      * jnr indices corresponding to data put in the four positions in the SIMD register.
1058      */
1059     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1060     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1061     int              jnrA,jnrB,jnrC,jnrD;
1062     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1063     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1064     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1065     real             rcutoff_scalar;
1066     real             *shiftvec,*fshift,*x,*f;
1067     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1068     real             scratch[4*DIM];
1069     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1070     int              vdwioffset0;
1071     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1072     int              vdwioffset1;
1073     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1074     int              vdwioffset2;
1075     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1076     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1077     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1078     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1079     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1080     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1081     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1082     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1083     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1084     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1085     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1086     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1087     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1088     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1089     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1090     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1091     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1092     real             *charge;
1093     int              nvdwtype;
1094     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1095     int              *vdwtype;
1096     real             *vdwparam;
1097     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1098     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1099     __m128i          vfitab;
1100     __m128i          ifour       = _mm_set1_epi32(4);
1101     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1102     real             *vftab;
1103     __m128           dummy_mask,cutoff_mask;
1104     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1105     __m128           one     = _mm_set1_ps(1.0);
1106     __m128           two     = _mm_set1_ps(2.0);
1107     x                = xx[0];
1108     f                = ff[0];
1109
1110     nri              = nlist->nri;
1111     iinr             = nlist->iinr;
1112     jindex           = nlist->jindex;
1113     jjnr             = nlist->jjnr;
1114     shiftidx         = nlist->shift;
1115     gid              = nlist->gid;
1116     shiftvec         = fr->shift_vec[0];
1117     fshift           = fr->fshift[0];
1118     facel            = _mm_set1_ps(fr->epsfac);
1119     charge           = mdatoms->chargeA;
1120     krf              = _mm_set1_ps(fr->ic->k_rf);
1121     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1122     crf              = _mm_set1_ps(fr->ic->c_rf);
1123     nvdwtype         = fr->ntype;
1124     vdwparam         = fr->nbfp;
1125     vdwtype          = mdatoms->typeA;
1126
1127     vftab            = kernel_data->table_vdw->data;
1128     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1129
1130     /* Setup water-specific parameters */
1131     inr              = nlist->iinr[0];
1132     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1133     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1134     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1135     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1136
1137     jq0              = _mm_set1_ps(charge[inr+0]);
1138     jq1              = _mm_set1_ps(charge[inr+1]);
1139     jq2              = _mm_set1_ps(charge[inr+2]);
1140     vdwjidx0A        = 2*vdwtype[inr+0];
1141     qq00             = _mm_mul_ps(iq0,jq0);
1142     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1143     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1144     qq01             = _mm_mul_ps(iq0,jq1);
1145     qq02             = _mm_mul_ps(iq0,jq2);
1146     qq10             = _mm_mul_ps(iq1,jq0);
1147     qq11             = _mm_mul_ps(iq1,jq1);
1148     qq12             = _mm_mul_ps(iq1,jq2);
1149     qq20             = _mm_mul_ps(iq2,jq0);
1150     qq21             = _mm_mul_ps(iq2,jq1);
1151     qq22             = _mm_mul_ps(iq2,jq2);
1152
1153     /* Avoid stupid compiler warnings */
1154     jnrA = jnrB = jnrC = jnrD = 0;
1155     j_coord_offsetA = 0;
1156     j_coord_offsetB = 0;
1157     j_coord_offsetC = 0;
1158     j_coord_offsetD = 0;
1159
1160     outeriter        = 0;
1161     inneriter        = 0;
1162
1163     for(iidx=0;iidx<4*DIM;iidx++)
1164     {
1165         scratch[iidx] = 0.0;
1166     }
1167
1168     /* Start outer loop over neighborlists */
1169     for(iidx=0; iidx<nri; iidx++)
1170     {
1171         /* Load shift vector for this list */
1172         i_shift_offset   = DIM*shiftidx[iidx];
1173
1174         /* Load limits for loop over neighbors */
1175         j_index_start    = jindex[iidx];
1176         j_index_end      = jindex[iidx+1];
1177
1178         /* Get outer coordinate index */
1179         inr              = iinr[iidx];
1180         i_coord_offset   = DIM*inr;
1181
1182         /* Load i particle coords and add shift vector */
1183         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1184                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1185
1186         fix0             = _mm_setzero_ps();
1187         fiy0             = _mm_setzero_ps();
1188         fiz0             = _mm_setzero_ps();
1189         fix1             = _mm_setzero_ps();
1190         fiy1             = _mm_setzero_ps();
1191         fiz1             = _mm_setzero_ps();
1192         fix2             = _mm_setzero_ps();
1193         fiy2             = _mm_setzero_ps();
1194         fiz2             = _mm_setzero_ps();
1195
1196         /* Start inner kernel loop */
1197         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1198         {
1199
1200             /* Get j neighbor index, and coordinate index */
1201             jnrA             = jjnr[jidx];
1202             jnrB             = jjnr[jidx+1];
1203             jnrC             = jjnr[jidx+2];
1204             jnrD             = jjnr[jidx+3];
1205             j_coord_offsetA  = DIM*jnrA;
1206             j_coord_offsetB  = DIM*jnrB;
1207             j_coord_offsetC  = DIM*jnrC;
1208             j_coord_offsetD  = DIM*jnrD;
1209
1210             /* load j atom coordinates */
1211             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1212                                               x+j_coord_offsetC,x+j_coord_offsetD,
1213                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1214
1215             /* Calculate displacement vector */
1216             dx00             = _mm_sub_ps(ix0,jx0);
1217             dy00             = _mm_sub_ps(iy0,jy0);
1218             dz00             = _mm_sub_ps(iz0,jz0);
1219             dx01             = _mm_sub_ps(ix0,jx1);
1220             dy01             = _mm_sub_ps(iy0,jy1);
1221             dz01             = _mm_sub_ps(iz0,jz1);
1222             dx02             = _mm_sub_ps(ix0,jx2);
1223             dy02             = _mm_sub_ps(iy0,jy2);
1224             dz02             = _mm_sub_ps(iz0,jz2);
1225             dx10             = _mm_sub_ps(ix1,jx0);
1226             dy10             = _mm_sub_ps(iy1,jy0);
1227             dz10             = _mm_sub_ps(iz1,jz0);
1228             dx11             = _mm_sub_ps(ix1,jx1);
1229             dy11             = _mm_sub_ps(iy1,jy1);
1230             dz11             = _mm_sub_ps(iz1,jz1);
1231             dx12             = _mm_sub_ps(ix1,jx2);
1232             dy12             = _mm_sub_ps(iy1,jy2);
1233             dz12             = _mm_sub_ps(iz1,jz2);
1234             dx20             = _mm_sub_ps(ix2,jx0);
1235             dy20             = _mm_sub_ps(iy2,jy0);
1236             dz20             = _mm_sub_ps(iz2,jz0);
1237             dx21             = _mm_sub_ps(ix2,jx1);
1238             dy21             = _mm_sub_ps(iy2,jy1);
1239             dz21             = _mm_sub_ps(iz2,jz1);
1240             dx22             = _mm_sub_ps(ix2,jx2);
1241             dy22             = _mm_sub_ps(iy2,jy2);
1242             dz22             = _mm_sub_ps(iz2,jz2);
1243
1244             /* Calculate squared distance and things based on it */
1245             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1246             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1247             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1248             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1249             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1250             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1251             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1252             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1253             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1254
1255             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1256             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1257             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1258             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1259             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1260             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1261             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1262             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1263             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1264
1265             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1266             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1267             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1268             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1269             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1270             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1271             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1272             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1273             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1274
1275             fjx0             = _mm_setzero_ps();
1276             fjy0             = _mm_setzero_ps();
1277             fjz0             = _mm_setzero_ps();
1278             fjx1             = _mm_setzero_ps();
1279             fjy1             = _mm_setzero_ps();
1280             fjz1             = _mm_setzero_ps();
1281             fjx2             = _mm_setzero_ps();
1282             fjy2             = _mm_setzero_ps();
1283             fjz2             = _mm_setzero_ps();
1284
1285             /**************************
1286              * CALCULATE INTERACTIONS *
1287              **************************/
1288
1289             r00              = _mm_mul_ps(rsq00,rinv00);
1290
1291             /* Calculate table index by multiplying r with table scale and truncate to integer */
1292             rt               = _mm_mul_ps(r00,vftabscale);
1293             vfitab           = _mm_cvttps_epi32(rt);
1294             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1295             vfitab           = _mm_slli_epi32(vfitab,3);
1296
1297             /* REACTION-FIELD ELECTROSTATICS */
1298             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1299
1300             /* CUBIC SPLINE TABLE DISPERSION */
1301             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1302             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1303             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1304             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1305             _MM_TRANSPOSE4_PS(Y,F,G,H);
1306             Heps             = _mm_mul_ps(vfeps,H);
1307             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1308             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1309             fvdw6            = _mm_mul_ps(c6_00,FF);
1310
1311             /* CUBIC SPLINE TABLE REPULSION */
1312             vfitab           = _mm_add_epi32(vfitab,ifour);
1313             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1314             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1315             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1316             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1317             _MM_TRANSPOSE4_PS(Y,F,G,H);
1318             Heps             = _mm_mul_ps(vfeps,H);
1319             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1320             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1321             fvdw12           = _mm_mul_ps(c12_00,FF);
1322             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1323
1324             fscal            = _mm_add_ps(felec,fvdw);
1325
1326             /* Calculate temporary vectorial force */
1327             tx               = _mm_mul_ps(fscal,dx00);
1328             ty               = _mm_mul_ps(fscal,dy00);
1329             tz               = _mm_mul_ps(fscal,dz00);
1330
1331             /* Update vectorial force */
1332             fix0             = _mm_add_ps(fix0,tx);
1333             fiy0             = _mm_add_ps(fiy0,ty);
1334             fiz0             = _mm_add_ps(fiz0,tz);
1335
1336             fjx0             = _mm_add_ps(fjx0,tx);
1337             fjy0             = _mm_add_ps(fjy0,ty);
1338             fjz0             = _mm_add_ps(fjz0,tz);
1339
1340             /**************************
1341              * CALCULATE INTERACTIONS *
1342              **************************/
1343
1344             /* REACTION-FIELD ELECTROSTATICS */
1345             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1346
1347             fscal            = felec;
1348
1349             /* Calculate temporary vectorial force */
1350             tx               = _mm_mul_ps(fscal,dx01);
1351             ty               = _mm_mul_ps(fscal,dy01);
1352             tz               = _mm_mul_ps(fscal,dz01);
1353
1354             /* Update vectorial force */
1355             fix0             = _mm_add_ps(fix0,tx);
1356             fiy0             = _mm_add_ps(fiy0,ty);
1357             fiz0             = _mm_add_ps(fiz0,tz);
1358
1359             fjx1             = _mm_add_ps(fjx1,tx);
1360             fjy1             = _mm_add_ps(fjy1,ty);
1361             fjz1             = _mm_add_ps(fjz1,tz);
1362
1363             /**************************
1364              * CALCULATE INTERACTIONS *
1365              **************************/
1366
1367             /* REACTION-FIELD ELECTROSTATICS */
1368             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1369
1370             fscal            = felec;
1371
1372             /* Calculate temporary vectorial force */
1373             tx               = _mm_mul_ps(fscal,dx02);
1374             ty               = _mm_mul_ps(fscal,dy02);
1375             tz               = _mm_mul_ps(fscal,dz02);
1376
1377             /* Update vectorial force */
1378             fix0             = _mm_add_ps(fix0,tx);
1379             fiy0             = _mm_add_ps(fiy0,ty);
1380             fiz0             = _mm_add_ps(fiz0,tz);
1381
1382             fjx2             = _mm_add_ps(fjx2,tx);
1383             fjy2             = _mm_add_ps(fjy2,ty);
1384             fjz2             = _mm_add_ps(fjz2,tz);
1385
1386             /**************************
1387              * CALCULATE INTERACTIONS *
1388              **************************/
1389
1390             /* REACTION-FIELD ELECTROSTATICS */
1391             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1392
1393             fscal            = felec;
1394
1395             /* Calculate temporary vectorial force */
1396             tx               = _mm_mul_ps(fscal,dx10);
1397             ty               = _mm_mul_ps(fscal,dy10);
1398             tz               = _mm_mul_ps(fscal,dz10);
1399
1400             /* Update vectorial force */
1401             fix1             = _mm_add_ps(fix1,tx);
1402             fiy1             = _mm_add_ps(fiy1,ty);
1403             fiz1             = _mm_add_ps(fiz1,tz);
1404
1405             fjx0             = _mm_add_ps(fjx0,tx);
1406             fjy0             = _mm_add_ps(fjy0,ty);
1407             fjz0             = _mm_add_ps(fjz0,tz);
1408
1409             /**************************
1410              * CALCULATE INTERACTIONS *
1411              **************************/
1412
1413             /* REACTION-FIELD ELECTROSTATICS */
1414             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1415
1416             fscal            = felec;
1417
1418             /* Calculate temporary vectorial force */
1419             tx               = _mm_mul_ps(fscal,dx11);
1420             ty               = _mm_mul_ps(fscal,dy11);
1421             tz               = _mm_mul_ps(fscal,dz11);
1422
1423             /* Update vectorial force */
1424             fix1             = _mm_add_ps(fix1,tx);
1425             fiy1             = _mm_add_ps(fiy1,ty);
1426             fiz1             = _mm_add_ps(fiz1,tz);
1427
1428             fjx1             = _mm_add_ps(fjx1,tx);
1429             fjy1             = _mm_add_ps(fjy1,ty);
1430             fjz1             = _mm_add_ps(fjz1,tz);
1431
1432             /**************************
1433              * CALCULATE INTERACTIONS *
1434              **************************/
1435
1436             /* REACTION-FIELD ELECTROSTATICS */
1437             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1438
1439             fscal            = felec;
1440
1441             /* Calculate temporary vectorial force */
1442             tx               = _mm_mul_ps(fscal,dx12);
1443             ty               = _mm_mul_ps(fscal,dy12);
1444             tz               = _mm_mul_ps(fscal,dz12);
1445
1446             /* Update vectorial force */
1447             fix1             = _mm_add_ps(fix1,tx);
1448             fiy1             = _mm_add_ps(fiy1,ty);
1449             fiz1             = _mm_add_ps(fiz1,tz);
1450
1451             fjx2             = _mm_add_ps(fjx2,tx);
1452             fjy2             = _mm_add_ps(fjy2,ty);
1453             fjz2             = _mm_add_ps(fjz2,tz);
1454
1455             /**************************
1456              * CALCULATE INTERACTIONS *
1457              **************************/
1458
1459             /* REACTION-FIELD ELECTROSTATICS */
1460             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1461
1462             fscal            = felec;
1463
1464             /* Calculate temporary vectorial force */
1465             tx               = _mm_mul_ps(fscal,dx20);
1466             ty               = _mm_mul_ps(fscal,dy20);
1467             tz               = _mm_mul_ps(fscal,dz20);
1468
1469             /* Update vectorial force */
1470             fix2             = _mm_add_ps(fix2,tx);
1471             fiy2             = _mm_add_ps(fiy2,ty);
1472             fiz2             = _mm_add_ps(fiz2,tz);
1473
1474             fjx0             = _mm_add_ps(fjx0,tx);
1475             fjy0             = _mm_add_ps(fjy0,ty);
1476             fjz0             = _mm_add_ps(fjz0,tz);
1477
1478             /**************************
1479              * CALCULATE INTERACTIONS *
1480              **************************/
1481
1482             /* REACTION-FIELD ELECTROSTATICS */
1483             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1484
1485             fscal            = felec;
1486
1487             /* Calculate temporary vectorial force */
1488             tx               = _mm_mul_ps(fscal,dx21);
1489             ty               = _mm_mul_ps(fscal,dy21);
1490             tz               = _mm_mul_ps(fscal,dz21);
1491
1492             /* Update vectorial force */
1493             fix2             = _mm_add_ps(fix2,tx);
1494             fiy2             = _mm_add_ps(fiy2,ty);
1495             fiz2             = _mm_add_ps(fiz2,tz);
1496
1497             fjx1             = _mm_add_ps(fjx1,tx);
1498             fjy1             = _mm_add_ps(fjy1,ty);
1499             fjz1             = _mm_add_ps(fjz1,tz);
1500
1501             /**************************
1502              * CALCULATE INTERACTIONS *
1503              **************************/
1504
1505             /* REACTION-FIELD ELECTROSTATICS */
1506             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1507
1508             fscal            = felec;
1509
1510             /* Calculate temporary vectorial force */
1511             tx               = _mm_mul_ps(fscal,dx22);
1512             ty               = _mm_mul_ps(fscal,dy22);
1513             tz               = _mm_mul_ps(fscal,dz22);
1514
1515             /* Update vectorial force */
1516             fix2             = _mm_add_ps(fix2,tx);
1517             fiy2             = _mm_add_ps(fiy2,ty);
1518             fiz2             = _mm_add_ps(fiz2,tz);
1519
1520             fjx2             = _mm_add_ps(fjx2,tx);
1521             fjy2             = _mm_add_ps(fjy2,ty);
1522             fjz2             = _mm_add_ps(fjz2,tz);
1523
1524             fjptrA             = f+j_coord_offsetA;
1525             fjptrB             = f+j_coord_offsetB;
1526             fjptrC             = f+j_coord_offsetC;
1527             fjptrD             = f+j_coord_offsetD;
1528
1529             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1530                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1531
1532             /* Inner loop uses 270 flops */
1533         }
1534
1535         if(jidx<j_index_end)
1536         {
1537
1538             /* Get j neighbor index, and coordinate index */
1539             jnrlistA         = jjnr[jidx];
1540             jnrlistB         = jjnr[jidx+1];
1541             jnrlistC         = jjnr[jidx+2];
1542             jnrlistD         = jjnr[jidx+3];
1543             /* Sign of each element will be negative for non-real atoms.
1544              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1545              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1546              */
1547             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1548             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1549             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1550             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1551             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1552             j_coord_offsetA  = DIM*jnrA;
1553             j_coord_offsetB  = DIM*jnrB;
1554             j_coord_offsetC  = DIM*jnrC;
1555             j_coord_offsetD  = DIM*jnrD;
1556
1557             /* load j atom coordinates */
1558             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1559                                               x+j_coord_offsetC,x+j_coord_offsetD,
1560                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1561
1562             /* Calculate displacement vector */
1563             dx00             = _mm_sub_ps(ix0,jx0);
1564             dy00             = _mm_sub_ps(iy0,jy0);
1565             dz00             = _mm_sub_ps(iz0,jz0);
1566             dx01             = _mm_sub_ps(ix0,jx1);
1567             dy01             = _mm_sub_ps(iy0,jy1);
1568             dz01             = _mm_sub_ps(iz0,jz1);
1569             dx02             = _mm_sub_ps(ix0,jx2);
1570             dy02             = _mm_sub_ps(iy0,jy2);
1571             dz02             = _mm_sub_ps(iz0,jz2);
1572             dx10             = _mm_sub_ps(ix1,jx0);
1573             dy10             = _mm_sub_ps(iy1,jy0);
1574             dz10             = _mm_sub_ps(iz1,jz0);
1575             dx11             = _mm_sub_ps(ix1,jx1);
1576             dy11             = _mm_sub_ps(iy1,jy1);
1577             dz11             = _mm_sub_ps(iz1,jz1);
1578             dx12             = _mm_sub_ps(ix1,jx2);
1579             dy12             = _mm_sub_ps(iy1,jy2);
1580             dz12             = _mm_sub_ps(iz1,jz2);
1581             dx20             = _mm_sub_ps(ix2,jx0);
1582             dy20             = _mm_sub_ps(iy2,jy0);
1583             dz20             = _mm_sub_ps(iz2,jz0);
1584             dx21             = _mm_sub_ps(ix2,jx1);
1585             dy21             = _mm_sub_ps(iy2,jy1);
1586             dz21             = _mm_sub_ps(iz2,jz1);
1587             dx22             = _mm_sub_ps(ix2,jx2);
1588             dy22             = _mm_sub_ps(iy2,jy2);
1589             dz22             = _mm_sub_ps(iz2,jz2);
1590
1591             /* Calculate squared distance and things based on it */
1592             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1593             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1594             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1595             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1596             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1597             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1598             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1599             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1600             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1601
1602             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1603             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1604             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1605             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1606             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1607             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1608             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1609             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1610             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1611
1612             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1613             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1614             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1615             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1616             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1617             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1618             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1619             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1620             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1621
1622             fjx0             = _mm_setzero_ps();
1623             fjy0             = _mm_setzero_ps();
1624             fjz0             = _mm_setzero_ps();
1625             fjx1             = _mm_setzero_ps();
1626             fjy1             = _mm_setzero_ps();
1627             fjz1             = _mm_setzero_ps();
1628             fjx2             = _mm_setzero_ps();
1629             fjy2             = _mm_setzero_ps();
1630             fjz2             = _mm_setzero_ps();
1631
1632             /**************************
1633              * CALCULATE INTERACTIONS *
1634              **************************/
1635
1636             r00              = _mm_mul_ps(rsq00,rinv00);
1637             r00              = _mm_andnot_ps(dummy_mask,r00);
1638
1639             /* Calculate table index by multiplying r with table scale and truncate to integer */
1640             rt               = _mm_mul_ps(r00,vftabscale);
1641             vfitab           = _mm_cvttps_epi32(rt);
1642             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1643             vfitab           = _mm_slli_epi32(vfitab,3);
1644
1645             /* REACTION-FIELD ELECTROSTATICS */
1646             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1647
1648             /* CUBIC SPLINE TABLE DISPERSION */
1649             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1650             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1651             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1652             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1653             _MM_TRANSPOSE4_PS(Y,F,G,H);
1654             Heps             = _mm_mul_ps(vfeps,H);
1655             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1656             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1657             fvdw6            = _mm_mul_ps(c6_00,FF);
1658
1659             /* CUBIC SPLINE TABLE REPULSION */
1660             vfitab           = _mm_add_epi32(vfitab,ifour);
1661             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1662             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1663             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1664             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1665             _MM_TRANSPOSE4_PS(Y,F,G,H);
1666             Heps             = _mm_mul_ps(vfeps,H);
1667             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1668             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1669             fvdw12           = _mm_mul_ps(c12_00,FF);
1670             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1671
1672             fscal            = _mm_add_ps(felec,fvdw);
1673
1674             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1675
1676             /* Calculate temporary vectorial force */
1677             tx               = _mm_mul_ps(fscal,dx00);
1678             ty               = _mm_mul_ps(fscal,dy00);
1679             tz               = _mm_mul_ps(fscal,dz00);
1680
1681             /* Update vectorial force */
1682             fix0             = _mm_add_ps(fix0,tx);
1683             fiy0             = _mm_add_ps(fiy0,ty);
1684             fiz0             = _mm_add_ps(fiz0,tz);
1685
1686             fjx0             = _mm_add_ps(fjx0,tx);
1687             fjy0             = _mm_add_ps(fjy0,ty);
1688             fjz0             = _mm_add_ps(fjz0,tz);
1689
1690             /**************************
1691              * CALCULATE INTERACTIONS *
1692              **************************/
1693
1694             /* REACTION-FIELD ELECTROSTATICS */
1695             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1696
1697             fscal            = felec;
1698
1699             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1700
1701             /* Calculate temporary vectorial force */
1702             tx               = _mm_mul_ps(fscal,dx01);
1703             ty               = _mm_mul_ps(fscal,dy01);
1704             tz               = _mm_mul_ps(fscal,dz01);
1705
1706             /* Update vectorial force */
1707             fix0             = _mm_add_ps(fix0,tx);
1708             fiy0             = _mm_add_ps(fiy0,ty);
1709             fiz0             = _mm_add_ps(fiz0,tz);
1710
1711             fjx1             = _mm_add_ps(fjx1,tx);
1712             fjy1             = _mm_add_ps(fjy1,ty);
1713             fjz1             = _mm_add_ps(fjz1,tz);
1714
1715             /**************************
1716              * CALCULATE INTERACTIONS *
1717              **************************/
1718
1719             /* REACTION-FIELD ELECTROSTATICS */
1720             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1721
1722             fscal            = felec;
1723
1724             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1725
1726             /* Calculate temporary vectorial force */
1727             tx               = _mm_mul_ps(fscal,dx02);
1728             ty               = _mm_mul_ps(fscal,dy02);
1729             tz               = _mm_mul_ps(fscal,dz02);
1730
1731             /* Update vectorial force */
1732             fix0             = _mm_add_ps(fix0,tx);
1733             fiy0             = _mm_add_ps(fiy0,ty);
1734             fiz0             = _mm_add_ps(fiz0,tz);
1735
1736             fjx2             = _mm_add_ps(fjx2,tx);
1737             fjy2             = _mm_add_ps(fjy2,ty);
1738             fjz2             = _mm_add_ps(fjz2,tz);
1739
1740             /**************************
1741              * CALCULATE INTERACTIONS *
1742              **************************/
1743
1744             /* REACTION-FIELD ELECTROSTATICS */
1745             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1746
1747             fscal            = felec;
1748
1749             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1750
1751             /* Calculate temporary vectorial force */
1752             tx               = _mm_mul_ps(fscal,dx10);
1753             ty               = _mm_mul_ps(fscal,dy10);
1754             tz               = _mm_mul_ps(fscal,dz10);
1755
1756             /* Update vectorial force */
1757             fix1             = _mm_add_ps(fix1,tx);
1758             fiy1             = _mm_add_ps(fiy1,ty);
1759             fiz1             = _mm_add_ps(fiz1,tz);
1760
1761             fjx0             = _mm_add_ps(fjx0,tx);
1762             fjy0             = _mm_add_ps(fjy0,ty);
1763             fjz0             = _mm_add_ps(fjz0,tz);
1764
1765             /**************************
1766              * CALCULATE INTERACTIONS *
1767              **************************/
1768
1769             /* REACTION-FIELD ELECTROSTATICS */
1770             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1771
1772             fscal            = felec;
1773
1774             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1775
1776             /* Calculate temporary vectorial force */
1777             tx               = _mm_mul_ps(fscal,dx11);
1778             ty               = _mm_mul_ps(fscal,dy11);
1779             tz               = _mm_mul_ps(fscal,dz11);
1780
1781             /* Update vectorial force */
1782             fix1             = _mm_add_ps(fix1,tx);
1783             fiy1             = _mm_add_ps(fiy1,ty);
1784             fiz1             = _mm_add_ps(fiz1,tz);
1785
1786             fjx1             = _mm_add_ps(fjx1,tx);
1787             fjy1             = _mm_add_ps(fjy1,ty);
1788             fjz1             = _mm_add_ps(fjz1,tz);
1789
1790             /**************************
1791              * CALCULATE INTERACTIONS *
1792              **************************/
1793
1794             /* REACTION-FIELD ELECTROSTATICS */
1795             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1796
1797             fscal            = felec;
1798
1799             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1800
1801             /* Calculate temporary vectorial force */
1802             tx               = _mm_mul_ps(fscal,dx12);
1803             ty               = _mm_mul_ps(fscal,dy12);
1804             tz               = _mm_mul_ps(fscal,dz12);
1805
1806             /* Update vectorial force */
1807             fix1             = _mm_add_ps(fix1,tx);
1808             fiy1             = _mm_add_ps(fiy1,ty);
1809             fiz1             = _mm_add_ps(fiz1,tz);
1810
1811             fjx2             = _mm_add_ps(fjx2,tx);
1812             fjy2             = _mm_add_ps(fjy2,ty);
1813             fjz2             = _mm_add_ps(fjz2,tz);
1814
1815             /**************************
1816              * CALCULATE INTERACTIONS *
1817              **************************/
1818
1819             /* REACTION-FIELD ELECTROSTATICS */
1820             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1821
1822             fscal            = felec;
1823
1824             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1825
1826             /* Calculate temporary vectorial force */
1827             tx               = _mm_mul_ps(fscal,dx20);
1828             ty               = _mm_mul_ps(fscal,dy20);
1829             tz               = _mm_mul_ps(fscal,dz20);
1830
1831             /* Update vectorial force */
1832             fix2             = _mm_add_ps(fix2,tx);
1833             fiy2             = _mm_add_ps(fiy2,ty);
1834             fiz2             = _mm_add_ps(fiz2,tz);
1835
1836             fjx0             = _mm_add_ps(fjx0,tx);
1837             fjy0             = _mm_add_ps(fjy0,ty);
1838             fjz0             = _mm_add_ps(fjz0,tz);
1839
1840             /**************************
1841              * CALCULATE INTERACTIONS *
1842              **************************/
1843
1844             /* REACTION-FIELD ELECTROSTATICS */
1845             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1846
1847             fscal            = felec;
1848
1849             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1850
1851             /* Calculate temporary vectorial force */
1852             tx               = _mm_mul_ps(fscal,dx21);
1853             ty               = _mm_mul_ps(fscal,dy21);
1854             tz               = _mm_mul_ps(fscal,dz21);
1855
1856             /* Update vectorial force */
1857             fix2             = _mm_add_ps(fix2,tx);
1858             fiy2             = _mm_add_ps(fiy2,ty);
1859             fiz2             = _mm_add_ps(fiz2,tz);
1860
1861             fjx1             = _mm_add_ps(fjx1,tx);
1862             fjy1             = _mm_add_ps(fjy1,ty);
1863             fjz1             = _mm_add_ps(fjz1,tz);
1864
1865             /**************************
1866              * CALCULATE INTERACTIONS *
1867              **************************/
1868
1869             /* REACTION-FIELD ELECTROSTATICS */
1870             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1871
1872             fscal            = felec;
1873
1874             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1875
1876             /* Calculate temporary vectorial force */
1877             tx               = _mm_mul_ps(fscal,dx22);
1878             ty               = _mm_mul_ps(fscal,dy22);
1879             tz               = _mm_mul_ps(fscal,dz22);
1880
1881             /* Update vectorial force */
1882             fix2             = _mm_add_ps(fix2,tx);
1883             fiy2             = _mm_add_ps(fiy2,ty);
1884             fiz2             = _mm_add_ps(fiz2,tz);
1885
1886             fjx2             = _mm_add_ps(fjx2,tx);
1887             fjy2             = _mm_add_ps(fjy2,ty);
1888             fjz2             = _mm_add_ps(fjz2,tz);
1889
1890             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1891             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1892             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1893             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1894
1895             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1896                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1897
1898             /* Inner loop uses 271 flops */
1899         }
1900
1901         /* End of innermost loop */
1902
1903         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1904                                               f+i_coord_offset,fshift+i_shift_offset);
1905
1906         /* Increment number of inner iterations */
1907         inneriter                  += j_index_end - j_index_start;
1908
1909         /* Outer loop uses 18 flops */
1910     }
1911
1912     /* Increment number of outer iterations */
1913     outeriter        += nri;
1914
1915     /* Update outer/inner flops */
1916
1917     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*271);
1918 }