src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwLJ_GeomW4W4_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sse2_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomW4W4_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              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  96     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  97     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  98     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  99     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 100     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 101     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 102     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 105     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 108     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 109     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 110     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 111     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 112     real             *charge;
 113     int              nvdwtype;
 114     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 115     int              *vdwtype;
 116     real             *vdwparam;
 117     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 118     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 119     __m128           dummy_mask,cutoff_mask;
 120     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 121     __m128           one     = _mm_set1_ps(1.0);
 122     __m128           two     = _mm_set1_ps(2.0);
 123     x                = xx[0];
 124     f                = ff[0];
 125
 126     nri              = nlist->nri;
 127     iinr             = nlist->iinr;
 128     jindex           = nlist->jindex;
 129     jjnr             = nlist->jjnr;
 130     shiftidx         = nlist->shift;
 131     gid              = nlist->gid;
 132     shiftvec         = fr->shift_vec[0];
 133     fshift           = fr->fshift[0];
 134     facel            = _mm_set1_ps(fr->epsfac);
 135     charge           = mdatoms->chargeA;
 136     krf              = _mm_set1_ps(fr->ic->k_rf);
 137     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 138     crf              = _mm_set1_ps(fr->ic->c_rf);
 139     nvdwtype         = fr->ntype;
 140     vdwparam         = fr->nbfp;
 141     vdwtype          = mdatoms->typeA;
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 146     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 147     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     jq1              = _mm_set1_ps(charge[inr+1]);
 151     jq2              = _mm_set1_ps(charge[inr+2]);
 152     jq3              = _mm_set1_ps(charge[inr+3]);
 153     vdwjidx0A        = 2*vdwtype[inr+0];
 154     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq11             = _mm_mul_ps(iq1,jq1);
 157     qq12             = _mm_mul_ps(iq1,jq2);
 158     qq13             = _mm_mul_ps(iq1,jq3);
 159     qq21             = _mm_mul_ps(iq2,jq1);
 160     qq22             = _mm_mul_ps(iq2,jq2);
 161     qq23             = _mm_mul_ps(iq2,jq3);
 162     qq31             = _mm_mul_ps(iq3,jq1);
 163     qq32             = _mm_mul_ps(iq3,jq2);
 164     qq33             = _mm_mul_ps(iq3,jq3);
 165
 166     /* Avoid stupid compiler warnings */
 167     jnrA = jnrB = jnrC = jnrD = 0;
 168     j_coord_offsetA = 0;
 169     j_coord_offsetB = 0;
 170     j_coord_offsetC = 0;
 171     j_coord_offsetD = 0;
 172
 173     outeriter        = 0;
 174     inneriter        = 0;
 175
 176     for(iidx=0;iidx<4*DIM;iidx++)
 177     {
 178         scratch[iidx] = 0.0;
 179     }
 180
 181     /* Start outer loop over neighborlists */
 182     for(iidx=0; iidx<nri; iidx++)
 183     {
 184         /* Load shift vector for this list */
 185         i_shift_offset   = DIM*shiftidx[iidx];
 186
 187         /* Load limits for loop over neighbors */
 188         j_index_start    = jindex[iidx];
 189         j_index_end      = jindex[iidx+1];
 190
 191         /* Get outer coordinate index */
 192         inr              = iinr[iidx];
 193         i_coord_offset   = DIM*inr;
 194
 195         /* Load i particle coords and add shift vector */
 196         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 197                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 198
 199         fix0             = _mm_setzero_ps();
 200         fiy0             = _mm_setzero_ps();
 201         fiz0             = _mm_setzero_ps();
 202         fix1             = _mm_setzero_ps();
 203         fiy1             = _mm_setzero_ps();
 204         fiz1             = _mm_setzero_ps();
 205         fix2             = _mm_setzero_ps();
 206         fiy2             = _mm_setzero_ps();
 207         fiz2             = _mm_setzero_ps();
 208         fix3             = _mm_setzero_ps();
 209         fiy3             = _mm_setzero_ps();
 210         fiz3             = _mm_setzero_ps();
 211
 212         /* Reset potential sums */
 213         velecsum         = _mm_setzero_ps();
 214         vvdwsum          = _mm_setzero_ps();
 215
 216         /* Start inner kernel loop */
 217         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 218         {
 219
 220             /* Get j neighbor index, and coordinate index */
 221             jnrA             = jjnr[jidx];
 222             jnrB             = jjnr[jidx+1];
 223             jnrC             = jjnr[jidx+2];
 224             jnrD             = jjnr[jidx+3];
 225             j_coord_offsetA  = DIM*jnrA;
 226             j_coord_offsetB  = DIM*jnrB;
 227             j_coord_offsetC  = DIM*jnrC;
 228             j_coord_offsetD  = DIM*jnrD;
 229
 230             /* load j atom coordinates */
 231             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 232                                               x+j_coord_offsetC,x+j_coord_offsetD,
 233                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 234                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 235
 236             /* Calculate displacement vector */
 237             dx00             = _mm_sub_ps(ix0,jx0);
 238             dy00             = _mm_sub_ps(iy0,jy0);
 239             dz00             = _mm_sub_ps(iz0,jz0);
 240             dx11             = _mm_sub_ps(ix1,jx1);
 241             dy11             = _mm_sub_ps(iy1,jy1);
 242             dz11             = _mm_sub_ps(iz1,jz1);
 243             dx12             = _mm_sub_ps(ix1,jx2);
 244             dy12             = _mm_sub_ps(iy1,jy2);
 245             dz12             = _mm_sub_ps(iz1,jz2);
 246             dx13             = _mm_sub_ps(ix1,jx3);
 247             dy13             = _mm_sub_ps(iy1,jy3);
 248             dz13             = _mm_sub_ps(iz1,jz3);
 249             dx21             = _mm_sub_ps(ix2,jx1);
 250             dy21             = _mm_sub_ps(iy2,jy1);
 251             dz21             = _mm_sub_ps(iz2,jz1);
 252             dx22             = _mm_sub_ps(ix2,jx2);
 253             dy22             = _mm_sub_ps(iy2,jy2);
 254             dz22             = _mm_sub_ps(iz2,jz2);
 255             dx23             = _mm_sub_ps(ix2,jx3);
 256             dy23             = _mm_sub_ps(iy2,jy3);
 257             dz23             = _mm_sub_ps(iz2,jz3);
 258             dx31             = _mm_sub_ps(ix3,jx1);
 259             dy31             = _mm_sub_ps(iy3,jy1);
 260             dz31             = _mm_sub_ps(iz3,jz1);
 261             dx32             = _mm_sub_ps(ix3,jx2);
 262             dy32             = _mm_sub_ps(iy3,jy2);
 263             dz32             = _mm_sub_ps(iz3,jz2);
 264             dx33             = _mm_sub_ps(ix3,jx3);
 265             dy33             = _mm_sub_ps(iy3,jy3);
 266             dz33             = _mm_sub_ps(iz3,jz3);
 267
 268             /* Calculate squared distance and things based on it */
 269             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 270             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 271             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 272             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 273             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 274             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 275             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 276             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 277             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 278             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 279
 280             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 281             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 282             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 283             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 284             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 285             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 286             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 287             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 288             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 289
 290             rinvsq00         = gmx_mm_inv_ps(rsq00);
 291             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 292             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 293             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 294             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 295             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 296             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 297             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 298             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 299             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 300
 301             fjx0             = _mm_setzero_ps();
 302             fjy0             = _mm_setzero_ps();
 303             fjz0             = _mm_setzero_ps();
 304             fjx1             = _mm_setzero_ps();
 305             fjy1             = _mm_setzero_ps();
 306             fjz1             = _mm_setzero_ps();
 307             fjx2             = _mm_setzero_ps();
 308             fjy2             = _mm_setzero_ps();
 309             fjz2             = _mm_setzero_ps();
 310             fjx3             = _mm_setzero_ps();
 311             fjy3             = _mm_setzero_ps();
 312             fjz3             = _mm_setzero_ps();
 313
 314             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             /* LENNARD-JONES DISPERSION/REPULSION */
 319
 320             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 321             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 322             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 323             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 324             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 325
 326             /* Update potential sum for this i atom from the interaction with this j atom. */
 327             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 328
 329             fscal            = fvdw;
 330
 331             /* Calculate temporary vectorial force */
 332             tx               = _mm_mul_ps(fscal,dx00);
 333             ty               = _mm_mul_ps(fscal,dy00);
 334             tz               = _mm_mul_ps(fscal,dz00);
 335
 336             /* Update vectorial force */
 337             fix0             = _mm_add_ps(fix0,tx);
 338             fiy0             = _mm_add_ps(fiy0,ty);
 339             fiz0             = _mm_add_ps(fiz0,tz);
 340
 341             fjx0             = _mm_add_ps(fjx0,tx);
 342             fjy0             = _mm_add_ps(fjy0,ty);
 343             fjz0             = _mm_add_ps(fjz0,tz);
 344
 345             /**************************
 346              * CALCULATE INTERACTIONS *
 347              **************************/
 348
 349             /* REACTION-FIELD ELECTROSTATICS */
 350             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 351             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 352
 353             /* Update potential sum for this i atom from the interaction with this j atom. */
 354             velecsum         = _mm_add_ps(velecsum,velec);
 355
 356             fscal            = felec;
 357
 358             /* Calculate temporary vectorial force */
 359             tx               = _mm_mul_ps(fscal,dx11);
 360             ty               = _mm_mul_ps(fscal,dy11);
 361             tz               = _mm_mul_ps(fscal,dz11);
 362
 363             /* Update vectorial force */
 364             fix1             = _mm_add_ps(fix1,tx);
 365             fiy1             = _mm_add_ps(fiy1,ty);
 366             fiz1             = _mm_add_ps(fiz1,tz);
 367
 368             fjx1             = _mm_add_ps(fjx1,tx);
 369             fjy1             = _mm_add_ps(fjy1,ty);
 370             fjz1             = _mm_add_ps(fjz1,tz);
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             /* REACTION-FIELD ELECTROSTATICS */
 377             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 378             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 379
 380             /* Update potential sum for this i atom from the interaction with this j atom. */
 381             velecsum         = _mm_add_ps(velecsum,velec);
 382
 383             fscal            = felec;
 384
 385             /* Calculate temporary vectorial force */
 386             tx               = _mm_mul_ps(fscal,dx12);
 387             ty               = _mm_mul_ps(fscal,dy12);
 388             tz               = _mm_mul_ps(fscal,dz12);
 389
 390             /* Update vectorial force */
 391             fix1             = _mm_add_ps(fix1,tx);
 392             fiy1             = _mm_add_ps(fiy1,ty);
 393             fiz1             = _mm_add_ps(fiz1,tz);
 394
 395             fjx2             = _mm_add_ps(fjx2,tx);
 396             fjy2             = _mm_add_ps(fjy2,ty);
 397             fjz2             = _mm_add_ps(fjz2,tz);
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             /* REACTION-FIELD ELECTROSTATICS */
 404             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
 405             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
 406
 407             /* Update potential sum for this i atom from the interaction with this j atom. */
 408             velecsum         = _mm_add_ps(velecsum,velec);
 409
 410             fscal            = felec;
 411
 412             /* Calculate temporary vectorial force */
 413             tx               = _mm_mul_ps(fscal,dx13);
 414             ty               = _mm_mul_ps(fscal,dy13);
 415             tz               = _mm_mul_ps(fscal,dz13);
 416
 417             /* Update vectorial force */
 418             fix1             = _mm_add_ps(fix1,tx);
 419             fiy1             = _mm_add_ps(fiy1,ty);
 420             fiz1             = _mm_add_ps(fiz1,tz);
 421
 422             fjx3             = _mm_add_ps(fjx3,tx);
 423             fjy3             = _mm_add_ps(fjy3,ty);
 424             fjz3             = _mm_add_ps(fjz3,tz);
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             /* REACTION-FIELD ELECTROSTATICS */
 431             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 432             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velecsum         = _mm_add_ps(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             /* Calculate temporary vectorial force */
 440             tx               = _mm_mul_ps(fscal,dx21);
 441             ty               = _mm_mul_ps(fscal,dy21);
 442             tz               = _mm_mul_ps(fscal,dz21);
 443
 444             /* Update vectorial force */
 445             fix2             = _mm_add_ps(fix2,tx);
 446             fiy2             = _mm_add_ps(fiy2,ty);
 447             fiz2             = _mm_add_ps(fiz2,tz);
 448
 449             fjx1             = _mm_add_ps(fjx1,tx);
 450             fjy1             = _mm_add_ps(fjy1,ty);
 451             fjz1             = _mm_add_ps(fjz1,tz);
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             /* REACTION-FIELD ELECTROSTATICS */
 458             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 459             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 460
 461             /* Update potential sum for this i atom from the interaction with this j atom. */
 462             velecsum         = _mm_add_ps(velecsum,velec);
 463
 464             fscal            = felec;
 465
 466             /* Calculate temporary vectorial force */
 467             tx               = _mm_mul_ps(fscal,dx22);
 468             ty               = _mm_mul_ps(fscal,dy22);
 469             tz               = _mm_mul_ps(fscal,dz22);
 470
 471             /* Update vectorial force */
 472             fix2             = _mm_add_ps(fix2,tx);
 473             fiy2             = _mm_add_ps(fiy2,ty);
 474             fiz2             = _mm_add_ps(fiz2,tz);
 475
 476             fjx2             = _mm_add_ps(fjx2,tx);
 477             fjy2             = _mm_add_ps(fjy2,ty);
 478             fjz2             = _mm_add_ps(fjz2,tz);
 479
 480             /**************************
 481              * CALCULATE INTERACTIONS *
 482              **************************/
 483
 484             /* REACTION-FIELD ELECTROSTATICS */
 485             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
 486             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
 487
 488             /* Update potential sum for this i atom from the interaction with this j atom. */
 489             velecsum         = _mm_add_ps(velecsum,velec);
 490
 491             fscal            = felec;
 492
 493             /* Calculate temporary vectorial force */
 494             tx               = _mm_mul_ps(fscal,dx23);
 495             ty               = _mm_mul_ps(fscal,dy23);
 496             tz               = _mm_mul_ps(fscal,dz23);
 497
 498             /* Update vectorial force */
 499             fix2             = _mm_add_ps(fix2,tx);
 500             fiy2             = _mm_add_ps(fiy2,ty);
 501             fiz2             = _mm_add_ps(fiz2,tz);
 502
 503             fjx3             = _mm_add_ps(fjx3,tx);
 504             fjy3             = _mm_add_ps(fjy3,ty);
 505             fjz3             = _mm_add_ps(fjz3,tz);
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             /* REACTION-FIELD ELECTROSTATICS */
 512             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
 513             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
 514
 515             /* Update potential sum for this i atom from the interaction with this j atom. */
 516             velecsum         = _mm_add_ps(velecsum,velec);
 517
 518             fscal            = felec;
 519
 520             /* Calculate temporary vectorial force */
 521             tx               = _mm_mul_ps(fscal,dx31);
 522             ty               = _mm_mul_ps(fscal,dy31);
 523             tz               = _mm_mul_ps(fscal,dz31);
 524
 525             /* Update vectorial force */
 526             fix3             = _mm_add_ps(fix3,tx);
 527             fiy3             = _mm_add_ps(fiy3,ty);
 528             fiz3             = _mm_add_ps(fiz3,tz);
 529
 530             fjx1             = _mm_add_ps(fjx1,tx);
 531             fjy1             = _mm_add_ps(fjy1,ty);
 532             fjz1             = _mm_add_ps(fjz1,tz);
 533
 534             /**************************
 535              * CALCULATE INTERACTIONS *
 536              **************************/
 537
 538             /* REACTION-FIELD ELECTROSTATICS */
 539             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
 540             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
 541
 542             /* Update potential sum for this i atom from the interaction with this j atom. */
 543             velecsum         = _mm_add_ps(velecsum,velec);
 544
 545             fscal            = felec;
 546
 547             /* Calculate temporary vectorial force */
 548             tx               = _mm_mul_ps(fscal,dx32);
 549             ty               = _mm_mul_ps(fscal,dy32);
 550             tz               = _mm_mul_ps(fscal,dz32);
 551
 552             /* Update vectorial force */
 553             fix3             = _mm_add_ps(fix3,tx);
 554             fiy3             = _mm_add_ps(fiy3,ty);
 555             fiz3             = _mm_add_ps(fiz3,tz);
 556
 557             fjx2             = _mm_add_ps(fjx2,tx);
 558             fjy2             = _mm_add_ps(fjy2,ty);
 559             fjz2             = _mm_add_ps(fjz2,tz);
 560
 561             /**************************
 562              * CALCULATE INTERACTIONS *
 563              **************************/
 564
 565             /* REACTION-FIELD ELECTROSTATICS */
 566             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
 567             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
 568
 569             /* Update potential sum for this i atom from the interaction with this j atom. */
 570             velecsum         = _mm_add_ps(velecsum,velec);
 571
 572             fscal            = felec;
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = _mm_mul_ps(fscal,dx33);
 576             ty               = _mm_mul_ps(fscal,dy33);
 577             tz               = _mm_mul_ps(fscal,dz33);
 578
 579             /* Update vectorial force */
 580             fix3             = _mm_add_ps(fix3,tx);
 581             fiy3             = _mm_add_ps(fiy3,ty);
 582             fiz3             = _mm_add_ps(fiz3,tz);
 583
 584             fjx3             = _mm_add_ps(fjx3,tx);
 585             fjy3             = _mm_add_ps(fjy3,ty);
 586             fjz3             = _mm_add_ps(fjz3,tz);
 587
 588             fjptrA             = f+j_coord_offsetA;
 589             fjptrB             = f+j_coord_offsetB;
 590             fjptrC             = f+j_coord_offsetC;
 591             fjptrD             = f+j_coord_offsetD;
 592
 593             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 594                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 595                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 596
 597             /* Inner loop uses 323 flops */
 598         }
 599
 600         if(jidx<j_index_end)
 601         {
 602
 603             /* Get j neighbor index, and coordinate index */
 604             jnrlistA         = jjnr[jidx];
 605             jnrlistB         = jjnr[jidx+1];
 606             jnrlistC         = jjnr[jidx+2];
 607             jnrlistD         = jjnr[jidx+3];
 608             /* Sign of each element will be negative for non-real atoms.
 609              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 610              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 611              */
 612             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 613             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 614             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 615             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 616             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 617             j_coord_offsetA  = DIM*jnrA;
 618             j_coord_offsetB  = DIM*jnrB;
 619             j_coord_offsetC  = DIM*jnrC;
 620             j_coord_offsetD  = DIM*jnrD;
 621
 622             /* load j atom coordinates */
 623             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 624                                               x+j_coord_offsetC,x+j_coord_offsetD,
 625                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 626                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 627
 628             /* Calculate displacement vector */
 629             dx00             = _mm_sub_ps(ix0,jx0);
 630             dy00             = _mm_sub_ps(iy0,jy0);
 631             dz00             = _mm_sub_ps(iz0,jz0);
 632             dx11             = _mm_sub_ps(ix1,jx1);
 633             dy11             = _mm_sub_ps(iy1,jy1);
 634             dz11             = _mm_sub_ps(iz1,jz1);
 635             dx12             = _mm_sub_ps(ix1,jx2);
 636             dy12             = _mm_sub_ps(iy1,jy2);
 637             dz12             = _mm_sub_ps(iz1,jz2);
 638             dx13             = _mm_sub_ps(ix1,jx3);
 639             dy13             = _mm_sub_ps(iy1,jy3);
 640             dz13             = _mm_sub_ps(iz1,jz3);
 641             dx21             = _mm_sub_ps(ix2,jx1);
 642             dy21             = _mm_sub_ps(iy2,jy1);
 643             dz21             = _mm_sub_ps(iz2,jz1);
 644             dx22             = _mm_sub_ps(ix2,jx2);
 645             dy22             = _mm_sub_ps(iy2,jy2);
 646             dz22             = _mm_sub_ps(iz2,jz2);
 647             dx23             = _mm_sub_ps(ix2,jx3);
 648             dy23             = _mm_sub_ps(iy2,jy3);
 649             dz23             = _mm_sub_ps(iz2,jz3);
 650             dx31             = _mm_sub_ps(ix3,jx1);
 651             dy31             = _mm_sub_ps(iy3,jy1);
 652             dz31             = _mm_sub_ps(iz3,jz1);
 653             dx32             = _mm_sub_ps(ix3,jx2);
 654             dy32             = _mm_sub_ps(iy3,jy2);
 655             dz32             = _mm_sub_ps(iz3,jz2);
 656             dx33             = _mm_sub_ps(ix3,jx3);
 657             dy33             = _mm_sub_ps(iy3,jy3);
 658             dz33             = _mm_sub_ps(iz3,jz3);
 659
 660             /* Calculate squared distance and things based on it */
 661             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 662             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 663             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 664             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 665             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 666             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 667             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 668             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 669             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 670             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 671
 672             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 673             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 674             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 675             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 676             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 677             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 678             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 679             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 680             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 681
 682             rinvsq00         = gmx_mm_inv_ps(rsq00);
 683             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 684             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 685             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 686             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 687             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 688             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 689             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 690             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 691             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 692
 693             fjx0             = _mm_setzero_ps();
 694             fjy0             = _mm_setzero_ps();
 695             fjz0             = _mm_setzero_ps();
 696             fjx1             = _mm_setzero_ps();
 697             fjy1             = _mm_setzero_ps();
 698             fjz1             = _mm_setzero_ps();
 699             fjx2             = _mm_setzero_ps();
 700             fjy2             = _mm_setzero_ps();
 701             fjz2             = _mm_setzero_ps();
 702             fjx3             = _mm_setzero_ps();
 703             fjy3             = _mm_setzero_ps();
 704             fjz3             = _mm_setzero_ps();
 705
 706             /**************************
 707              * CALCULATE INTERACTIONS *
 708              **************************/
 709
 710             /* LENNARD-JONES DISPERSION/REPULSION */
 711
 712             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 713             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 714             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 715             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 716             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 717
 718             /* Update potential sum for this i atom from the interaction with this j atom. */
 719             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 720             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 721
 722             fscal            = fvdw;
 723
 724             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 725
 726             /* Calculate temporary vectorial force */
 727             tx               = _mm_mul_ps(fscal,dx00);
 728             ty               = _mm_mul_ps(fscal,dy00);
 729             tz               = _mm_mul_ps(fscal,dz00);
 730
 731             /* Update vectorial force */
 732             fix0             = _mm_add_ps(fix0,tx);
 733             fiy0             = _mm_add_ps(fiy0,ty);
 734             fiz0             = _mm_add_ps(fiz0,tz);
 735
 736             fjx0             = _mm_add_ps(fjx0,tx);
 737             fjy0             = _mm_add_ps(fjy0,ty);
 738             fjz0             = _mm_add_ps(fjz0,tz);
 739
 740             /**************************
 741              * CALCULATE INTERACTIONS *
 742              **************************/
 743
 744             /* REACTION-FIELD ELECTROSTATICS */
 745             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 746             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 747
 748             /* Update potential sum for this i atom from the interaction with this j atom. */
 749             velec            = _mm_andnot_ps(dummy_mask,velec);
 750             velecsum         = _mm_add_ps(velecsum,velec);
 751
 752             fscal            = felec;
 753
 754             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 755
 756             /* Calculate temporary vectorial force */
 757             tx               = _mm_mul_ps(fscal,dx11);
 758             ty               = _mm_mul_ps(fscal,dy11);
 759             tz               = _mm_mul_ps(fscal,dz11);
 760
 761             /* Update vectorial force */
 762             fix1             = _mm_add_ps(fix1,tx);
 763             fiy1             = _mm_add_ps(fiy1,ty);
 764             fiz1             = _mm_add_ps(fiz1,tz);
 765
 766             fjx1             = _mm_add_ps(fjx1,tx);
 767             fjy1             = _mm_add_ps(fjy1,ty);
 768             fjz1             = _mm_add_ps(fjz1,tz);
 769
 770             /**************************
 771              * CALCULATE INTERACTIONS *
 772              **************************/
 773
 774             /* REACTION-FIELD ELECTROSTATICS */
 775             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 776             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 777
 778             /* Update potential sum for this i atom from the interaction with this j atom. */
 779             velec            = _mm_andnot_ps(dummy_mask,velec);
 780             velecsum         = _mm_add_ps(velecsum,velec);
 781
 782             fscal            = felec;
 783
 784             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 785
 786             /* Calculate temporary vectorial force */
 787             tx               = _mm_mul_ps(fscal,dx12);
 788             ty               = _mm_mul_ps(fscal,dy12);
 789             tz               = _mm_mul_ps(fscal,dz12);
 790
 791             /* Update vectorial force */
 792             fix1             = _mm_add_ps(fix1,tx);
 793             fiy1             = _mm_add_ps(fiy1,ty);
 794             fiz1             = _mm_add_ps(fiz1,tz);
 795
 796             fjx2             = _mm_add_ps(fjx2,tx);
 797             fjy2             = _mm_add_ps(fjy2,ty);
 798             fjz2             = _mm_add_ps(fjz2,tz);
 799
 800             /**************************
 801              * CALCULATE INTERACTIONS *
 802              **************************/
 803
 804             /* REACTION-FIELD ELECTROSTATICS */
 805             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
 806             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
 807
 808             /* Update potential sum for this i atom from the interaction with this j atom. */
 809             velec            = _mm_andnot_ps(dummy_mask,velec);
 810             velecsum         = _mm_add_ps(velecsum,velec);
 811
 812             fscal            = felec;
 813
 814             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 815
 816             /* Calculate temporary vectorial force */
 817             tx               = _mm_mul_ps(fscal,dx13);
 818             ty               = _mm_mul_ps(fscal,dy13);
 819             tz               = _mm_mul_ps(fscal,dz13);
 820
 821             /* Update vectorial force */
 822             fix1             = _mm_add_ps(fix1,tx);
 823             fiy1             = _mm_add_ps(fiy1,ty);
 824             fiz1             = _mm_add_ps(fiz1,tz);
 825
 826             fjx3             = _mm_add_ps(fjx3,tx);
 827             fjy3             = _mm_add_ps(fjy3,ty);
 828             fjz3             = _mm_add_ps(fjz3,tz);
 829
 830             /**************************
 831              * CALCULATE INTERACTIONS *
 832              **************************/
 833
 834             /* REACTION-FIELD ELECTROSTATICS */
 835             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 836             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 837
 838             /* Update potential sum for this i atom from the interaction with this j atom. */
 839             velec            = _mm_andnot_ps(dummy_mask,velec);
 840             velecsum         = _mm_add_ps(velecsum,velec);
 841
 842             fscal            = felec;
 843
 844             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 845
 846             /* Calculate temporary vectorial force */
 847             tx               = _mm_mul_ps(fscal,dx21);
 848             ty               = _mm_mul_ps(fscal,dy21);
 849             tz               = _mm_mul_ps(fscal,dz21);
 850
 851             /* Update vectorial force */
 852             fix2             = _mm_add_ps(fix2,tx);
 853             fiy2             = _mm_add_ps(fiy2,ty);
 854             fiz2             = _mm_add_ps(fiz2,tz);
 855
 856             fjx1             = _mm_add_ps(fjx1,tx);
 857             fjy1             = _mm_add_ps(fjy1,ty);
 858             fjz1             = _mm_add_ps(fjz1,tz);
 859
 860             /**************************
 861              * CALCULATE INTERACTIONS *
 862              **************************/
 863
 864             /* REACTION-FIELD ELECTROSTATICS */
 865             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 866             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 867
 868             /* Update potential sum for this i atom from the interaction with this j atom. */
 869             velec            = _mm_andnot_ps(dummy_mask,velec);
 870             velecsum         = _mm_add_ps(velecsum,velec);
 871
 872             fscal            = felec;
 873
 874             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 875
 876             /* Calculate temporary vectorial force */
 877             tx               = _mm_mul_ps(fscal,dx22);
 878             ty               = _mm_mul_ps(fscal,dy22);
 879             tz               = _mm_mul_ps(fscal,dz22);
 880
 881             /* Update vectorial force */
 882             fix2             = _mm_add_ps(fix2,tx);
 883             fiy2             = _mm_add_ps(fiy2,ty);
 884             fiz2             = _mm_add_ps(fiz2,tz);
 885
 886             fjx2             = _mm_add_ps(fjx2,tx);
 887             fjy2             = _mm_add_ps(fjy2,ty);
 888             fjz2             = _mm_add_ps(fjz2,tz);
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             /* REACTION-FIELD ELECTROSTATICS */
 895             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
 896             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
 897
 898             /* Update potential sum for this i atom from the interaction with this j atom. */
 899             velec            = _mm_andnot_ps(dummy_mask,velec);
 900             velecsum         = _mm_add_ps(velecsum,velec);
 901
 902             fscal            = felec;
 903
 904             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 905
 906             /* Calculate temporary vectorial force */
 907             tx               = _mm_mul_ps(fscal,dx23);
 908             ty               = _mm_mul_ps(fscal,dy23);
 909             tz               = _mm_mul_ps(fscal,dz23);
 910
 911             /* Update vectorial force */
 912             fix2             = _mm_add_ps(fix2,tx);
 913             fiy2             = _mm_add_ps(fiy2,ty);
 914             fiz2             = _mm_add_ps(fiz2,tz);
 915
 916             fjx3             = _mm_add_ps(fjx3,tx);
 917             fjy3             = _mm_add_ps(fjy3,ty);
 918             fjz3             = _mm_add_ps(fjz3,tz);
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             /* REACTION-FIELD ELECTROSTATICS */
 925             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
 926             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
 927
 928             /* Update potential sum for this i atom from the interaction with this j atom. */
 929             velec            = _mm_andnot_ps(dummy_mask,velec);
 930             velecsum         = _mm_add_ps(velecsum,velec);
 931
 932             fscal            = felec;
 933
 934             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 935
 936             /* Calculate temporary vectorial force */
 937             tx               = _mm_mul_ps(fscal,dx31);
 938             ty               = _mm_mul_ps(fscal,dy31);
 939             tz               = _mm_mul_ps(fscal,dz31);
 940
 941             /* Update vectorial force */
 942             fix3             = _mm_add_ps(fix3,tx);
 943             fiy3             = _mm_add_ps(fiy3,ty);
 944             fiz3             = _mm_add_ps(fiz3,tz);
 945
 946             fjx1             = _mm_add_ps(fjx1,tx);
 947             fjy1             = _mm_add_ps(fjy1,ty);
 948             fjz1             = _mm_add_ps(fjz1,tz);
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             /* REACTION-FIELD ELECTROSTATICS */
 955             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
 956             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
 957
 958             /* Update potential sum for this i atom from the interaction with this j atom. */
 959             velec            = _mm_andnot_ps(dummy_mask,velec);
 960             velecsum         = _mm_add_ps(velecsum,velec);
 961
 962             fscal            = felec;
 963
 964             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 965
 966             /* Calculate temporary vectorial force */
 967             tx               = _mm_mul_ps(fscal,dx32);
 968             ty               = _mm_mul_ps(fscal,dy32);
 969             tz               = _mm_mul_ps(fscal,dz32);
 970
 971             /* Update vectorial force */
 972             fix3             = _mm_add_ps(fix3,tx);
 973             fiy3             = _mm_add_ps(fiy3,ty);
 974             fiz3             = _mm_add_ps(fiz3,tz);
 975
 976             fjx2             = _mm_add_ps(fjx2,tx);
 977             fjy2             = _mm_add_ps(fjy2,ty);
 978             fjz2             = _mm_add_ps(fjz2,tz);
 979
 980             /**************************
 981              * CALCULATE INTERACTIONS *
 982              **************************/
 983
 984             /* REACTION-FIELD ELECTROSTATICS */
 985             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
 986             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
 987
 988             /* Update potential sum for this i atom from the interaction with this j atom. */
 989             velec            = _mm_andnot_ps(dummy_mask,velec);
 990             velecsum         = _mm_add_ps(velecsum,velec);
 991
 992             fscal            = felec;
 993
 994             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 995
 996             /* Calculate temporary vectorial force */
 997             tx               = _mm_mul_ps(fscal,dx33);
 998             ty               = _mm_mul_ps(fscal,dy33);
 999             tz               = _mm_mul_ps(fscal,dz33);
1000
1001             /* Update vectorial force */
1002             fix3             = _mm_add_ps(fix3,tx);
1003             fiy3             = _mm_add_ps(fiy3,ty);
1004             fiz3             = _mm_add_ps(fiz3,tz);
1005
1006             fjx3             = _mm_add_ps(fjx3,tx);
1007             fjy3             = _mm_add_ps(fjy3,ty);
1008             fjz3             = _mm_add_ps(fjz3,tz);
1009
1010             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1011             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1012             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1013             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1014
1015             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1016                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1017                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1018
1019             /* Inner loop uses 323 flops */
1020         }
1021
1022         /* End of innermost loop */
1023
1024         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1025                                               f+i_coord_offset,fshift+i_shift_offset);
1026
1027         ggid                        = gid[iidx];
1028         /* Update potential energies */
1029         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1030         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1031
1032         /* Increment number of inner iterations */
1033         inneriter                  += j_index_end - j_index_start;
1034
1035         /* Outer loop uses 26 flops */
1036     }
1037
1038     /* Increment number of outer iterations */
1039     outeriter        += nri;
1040
1041     /* Update outer/inner flops */
1042
1043     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
1044 }
1045 /*
1046  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse2_single
1047  * Electrostatics interaction: ReactionField
1048  * VdW interaction:            LennardJones
1049  * Geometry:                   Water4-Water4
1050  * Calculate force/pot:        Force
1051  */
1052 void
1053 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sse2_single
1054                     (t_nblist                    * gmx_restrict       nlist,
1055                      rvec                        * gmx_restrict          xx,
1056                      rvec                        * gmx_restrict          ff,
1057                      t_forcerec                  * gmx_restrict          fr,
1058                      t_mdatoms                   * gmx_restrict     mdatoms,
1059                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1060                      t_nrnb                      * gmx_restrict        nrnb)
1061 {
1062     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1063      * just 0 for non-waters.
1064      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1065      * jnr indices corresponding to data put in the four positions in the SIMD register.
1066      */
1067     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1068     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1069     int              jnrA,jnrB,jnrC,jnrD;
1070     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1071     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1072     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1073     real             rcutoff_scalar;
1074     real             *shiftvec,*fshift,*x,*f;
1075     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1076     real             scratch[4*DIM];
1077     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1078     int              vdwioffset0;
1079     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1080     int              vdwioffset1;
1081     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1082     int              vdwioffset2;
1083     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1084     int              vdwioffset3;
1085     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1086     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1087     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1088     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1089     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1090     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1091     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1092     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1093     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1094     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1095     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1096     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1097     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1098     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1099     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1100     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1101     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1102     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1103     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1104     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1105     real             *charge;
1106     int              nvdwtype;
1107     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1108     int              *vdwtype;
1109     real             *vdwparam;
1110     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1111     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1112     __m128           dummy_mask,cutoff_mask;
1113     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1114     __m128           one     = _mm_set1_ps(1.0);
1115     __m128           two     = _mm_set1_ps(2.0);
1116     x                = xx[0];
1117     f                = ff[0];
1118
1119     nri              = nlist->nri;
1120     iinr             = nlist->iinr;
1121     jindex           = nlist->jindex;
1122     jjnr             = nlist->jjnr;
1123     shiftidx         = nlist->shift;
1124     gid              = nlist->gid;
1125     shiftvec         = fr->shift_vec[0];
1126     fshift           = fr->fshift[0];
1127     facel            = _mm_set1_ps(fr->epsfac);
1128     charge           = mdatoms->chargeA;
1129     krf              = _mm_set1_ps(fr->ic->k_rf);
1130     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1131     crf              = _mm_set1_ps(fr->ic->c_rf);
1132     nvdwtype         = fr->ntype;
1133     vdwparam         = fr->nbfp;
1134     vdwtype          = mdatoms->typeA;
1135
1136     /* Setup water-specific parameters */
1137     inr              = nlist->iinr[0];
1138     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1139     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1140     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1142
1143     jq1              = _mm_set1_ps(charge[inr+1]);
1144     jq2              = _mm_set1_ps(charge[inr+2]);
1145     jq3              = _mm_set1_ps(charge[inr+3]);
1146     vdwjidx0A        = 2*vdwtype[inr+0];
1147     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1148     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1149     qq11             = _mm_mul_ps(iq1,jq1);
1150     qq12             = _mm_mul_ps(iq1,jq2);
1151     qq13             = _mm_mul_ps(iq1,jq3);
1152     qq21             = _mm_mul_ps(iq2,jq1);
1153     qq22             = _mm_mul_ps(iq2,jq2);
1154     qq23             = _mm_mul_ps(iq2,jq3);
1155     qq31             = _mm_mul_ps(iq3,jq1);
1156     qq32             = _mm_mul_ps(iq3,jq2);
1157     qq33             = _mm_mul_ps(iq3,jq3);
1158
1159     /* Avoid stupid compiler warnings */
1160     jnrA = jnrB = jnrC = jnrD = 0;
1161     j_coord_offsetA = 0;
1162     j_coord_offsetB = 0;
1163     j_coord_offsetC = 0;
1164     j_coord_offsetD = 0;
1165
1166     outeriter        = 0;
1167     inneriter        = 0;
1168
1169     for(iidx=0;iidx<4*DIM;iidx++)
1170     {
1171         scratch[iidx] = 0.0;
1172     }
1173
1174     /* Start outer loop over neighborlists */
1175     for(iidx=0; iidx<nri; iidx++)
1176     {
1177         /* Load shift vector for this list */
1178         i_shift_offset   = DIM*shiftidx[iidx];
1179
1180         /* Load limits for loop over neighbors */
1181         j_index_start    = jindex[iidx];
1182         j_index_end      = jindex[iidx+1];
1183
1184         /* Get outer coordinate index */
1185         inr              = iinr[iidx];
1186         i_coord_offset   = DIM*inr;
1187
1188         /* Load i particle coords and add shift vector */
1189         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1190                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1191
1192         fix0             = _mm_setzero_ps();
1193         fiy0             = _mm_setzero_ps();
1194         fiz0             = _mm_setzero_ps();
1195         fix1             = _mm_setzero_ps();
1196         fiy1             = _mm_setzero_ps();
1197         fiz1             = _mm_setzero_ps();
1198         fix2             = _mm_setzero_ps();
1199         fiy2             = _mm_setzero_ps();
1200         fiz2             = _mm_setzero_ps();
1201         fix3             = _mm_setzero_ps();
1202         fiy3             = _mm_setzero_ps();
1203         fiz3             = _mm_setzero_ps();
1204
1205         /* Start inner kernel loop */
1206         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1207         {
1208
1209             /* Get j neighbor index, and coordinate index */
1210             jnrA             = jjnr[jidx];
1211             jnrB             = jjnr[jidx+1];
1212             jnrC             = jjnr[jidx+2];
1213             jnrD             = jjnr[jidx+3];
1214             j_coord_offsetA  = DIM*jnrA;
1215             j_coord_offsetB  = DIM*jnrB;
1216             j_coord_offsetC  = DIM*jnrC;
1217             j_coord_offsetD  = DIM*jnrD;
1218
1219             /* load j atom coordinates */
1220             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1221                                               x+j_coord_offsetC,x+j_coord_offsetD,
1222                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1223                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1224
1225             /* Calculate displacement vector */
1226             dx00             = _mm_sub_ps(ix0,jx0);
1227             dy00             = _mm_sub_ps(iy0,jy0);
1228             dz00             = _mm_sub_ps(iz0,jz0);
1229             dx11             = _mm_sub_ps(ix1,jx1);
1230             dy11             = _mm_sub_ps(iy1,jy1);
1231             dz11             = _mm_sub_ps(iz1,jz1);
1232             dx12             = _mm_sub_ps(ix1,jx2);
1233             dy12             = _mm_sub_ps(iy1,jy2);
1234             dz12             = _mm_sub_ps(iz1,jz2);
1235             dx13             = _mm_sub_ps(ix1,jx3);
1236             dy13             = _mm_sub_ps(iy1,jy3);
1237             dz13             = _mm_sub_ps(iz1,jz3);
1238             dx21             = _mm_sub_ps(ix2,jx1);
1239             dy21             = _mm_sub_ps(iy2,jy1);
1240             dz21             = _mm_sub_ps(iz2,jz1);
1241             dx22             = _mm_sub_ps(ix2,jx2);
1242             dy22             = _mm_sub_ps(iy2,jy2);
1243             dz22             = _mm_sub_ps(iz2,jz2);
1244             dx23             = _mm_sub_ps(ix2,jx3);
1245             dy23             = _mm_sub_ps(iy2,jy3);
1246             dz23             = _mm_sub_ps(iz2,jz3);
1247             dx31             = _mm_sub_ps(ix3,jx1);
1248             dy31             = _mm_sub_ps(iy3,jy1);
1249             dz31             = _mm_sub_ps(iz3,jz1);
1250             dx32             = _mm_sub_ps(ix3,jx2);
1251             dy32             = _mm_sub_ps(iy3,jy2);
1252             dz32             = _mm_sub_ps(iz3,jz2);
1253             dx33             = _mm_sub_ps(ix3,jx3);
1254             dy33             = _mm_sub_ps(iy3,jy3);
1255             dz33             = _mm_sub_ps(iz3,jz3);
1256
1257             /* Calculate squared distance and things based on it */
1258             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1259             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1260             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1261             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1262             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1263             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1264             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1265             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1266             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1267             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1268
1269             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1270             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1271             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1272             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1273             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1274             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1275             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1276             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1277             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1278
1279             rinvsq00         = gmx_mm_inv_ps(rsq00);
1280             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1281             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1282             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1283             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1284             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1285             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1286             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1287             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1288             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1289
1290             fjx0             = _mm_setzero_ps();
1291             fjy0             = _mm_setzero_ps();
1292             fjz0             = _mm_setzero_ps();
1293             fjx1             = _mm_setzero_ps();
1294             fjy1             = _mm_setzero_ps();
1295             fjz1             = _mm_setzero_ps();
1296             fjx2             = _mm_setzero_ps();
1297             fjy2             = _mm_setzero_ps();
1298             fjz2             = _mm_setzero_ps();
1299             fjx3             = _mm_setzero_ps();
1300             fjy3             = _mm_setzero_ps();
1301             fjz3             = _mm_setzero_ps();
1302
1303             /**************************
1304              * CALCULATE INTERACTIONS *
1305              **************************/
1306
1307             /* LENNARD-JONES DISPERSION/REPULSION */
1308
1309             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1310             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1311
1312             fscal            = fvdw;
1313
1314             /* Calculate temporary vectorial force */
1315             tx               = _mm_mul_ps(fscal,dx00);
1316             ty               = _mm_mul_ps(fscal,dy00);
1317             tz               = _mm_mul_ps(fscal,dz00);
1318
1319             /* Update vectorial force */
1320             fix0             = _mm_add_ps(fix0,tx);
1321             fiy0             = _mm_add_ps(fiy0,ty);
1322             fiz0             = _mm_add_ps(fiz0,tz);
1323
1324             fjx0             = _mm_add_ps(fjx0,tx);
1325             fjy0             = _mm_add_ps(fjy0,ty);
1326             fjz0             = _mm_add_ps(fjz0,tz);
1327
1328             /**************************
1329              * CALCULATE INTERACTIONS *
1330              **************************/
1331
1332             /* REACTION-FIELD ELECTROSTATICS */
1333             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1334
1335             fscal            = felec;
1336
1337             /* Calculate temporary vectorial force */
1338             tx               = _mm_mul_ps(fscal,dx11);
1339             ty               = _mm_mul_ps(fscal,dy11);
1340             tz               = _mm_mul_ps(fscal,dz11);
1341
1342             /* Update vectorial force */
1343             fix1             = _mm_add_ps(fix1,tx);
1344             fiy1             = _mm_add_ps(fiy1,ty);
1345             fiz1             = _mm_add_ps(fiz1,tz);
1346
1347             fjx1             = _mm_add_ps(fjx1,tx);
1348             fjy1             = _mm_add_ps(fjy1,ty);
1349             fjz1             = _mm_add_ps(fjz1,tz);
1350
1351             /**************************
1352              * CALCULATE INTERACTIONS *
1353              **************************/
1354
1355             /* REACTION-FIELD ELECTROSTATICS */
1356             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1357
1358             fscal            = felec;
1359
1360             /* Calculate temporary vectorial force */
1361             tx               = _mm_mul_ps(fscal,dx12);
1362             ty               = _mm_mul_ps(fscal,dy12);
1363             tz               = _mm_mul_ps(fscal,dz12);
1364
1365             /* Update vectorial force */
1366             fix1             = _mm_add_ps(fix1,tx);
1367             fiy1             = _mm_add_ps(fiy1,ty);
1368             fiz1             = _mm_add_ps(fiz1,tz);
1369
1370             fjx2             = _mm_add_ps(fjx2,tx);
1371             fjy2             = _mm_add_ps(fjy2,ty);
1372             fjz2             = _mm_add_ps(fjz2,tz);
1373
1374             /**************************
1375              * CALCULATE INTERACTIONS *
1376              **************************/
1377
1378             /* REACTION-FIELD ELECTROSTATICS */
1379             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1380
1381             fscal            = felec;
1382
1383             /* Calculate temporary vectorial force */
1384             tx               = _mm_mul_ps(fscal,dx13);
1385             ty               = _mm_mul_ps(fscal,dy13);
1386             tz               = _mm_mul_ps(fscal,dz13);
1387
1388             /* Update vectorial force */
1389             fix1             = _mm_add_ps(fix1,tx);
1390             fiy1             = _mm_add_ps(fiy1,ty);
1391             fiz1             = _mm_add_ps(fiz1,tz);
1392
1393             fjx3             = _mm_add_ps(fjx3,tx);
1394             fjy3             = _mm_add_ps(fjy3,ty);
1395             fjz3             = _mm_add_ps(fjz3,tz);
1396
1397             /**************************
1398              * CALCULATE INTERACTIONS *
1399              **************************/
1400
1401             /* REACTION-FIELD ELECTROSTATICS */
1402             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1403
1404             fscal            = felec;
1405
1406             /* Calculate temporary vectorial force */
1407             tx               = _mm_mul_ps(fscal,dx21);
1408             ty               = _mm_mul_ps(fscal,dy21);
1409             tz               = _mm_mul_ps(fscal,dz21);
1410
1411             /* Update vectorial force */
1412             fix2             = _mm_add_ps(fix2,tx);
1413             fiy2             = _mm_add_ps(fiy2,ty);
1414             fiz2             = _mm_add_ps(fiz2,tz);
1415
1416             fjx1             = _mm_add_ps(fjx1,tx);
1417             fjy1             = _mm_add_ps(fjy1,ty);
1418             fjz1             = _mm_add_ps(fjz1,tz);
1419
1420             /**************************
1421              * CALCULATE INTERACTIONS *
1422              **************************/
1423
1424             /* REACTION-FIELD ELECTROSTATICS */
1425             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1426
1427             fscal            = felec;
1428
1429             /* Calculate temporary vectorial force */
1430             tx               = _mm_mul_ps(fscal,dx22);
1431             ty               = _mm_mul_ps(fscal,dy22);
1432             tz               = _mm_mul_ps(fscal,dz22);
1433
1434             /* Update vectorial force */
1435             fix2             = _mm_add_ps(fix2,tx);
1436             fiy2             = _mm_add_ps(fiy2,ty);
1437             fiz2             = _mm_add_ps(fiz2,tz);
1438
1439             fjx2             = _mm_add_ps(fjx2,tx);
1440             fjy2             = _mm_add_ps(fjy2,ty);
1441             fjz2             = _mm_add_ps(fjz2,tz);
1442
1443             /**************************
1444              * CALCULATE INTERACTIONS *
1445              **************************/
1446
1447             /* REACTION-FIELD ELECTROSTATICS */
1448             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1449
1450             fscal            = felec;
1451
1452             /* Calculate temporary vectorial force */
1453             tx               = _mm_mul_ps(fscal,dx23);
1454             ty               = _mm_mul_ps(fscal,dy23);
1455             tz               = _mm_mul_ps(fscal,dz23);
1456
1457             /* Update vectorial force */
1458             fix2             = _mm_add_ps(fix2,tx);
1459             fiy2             = _mm_add_ps(fiy2,ty);
1460             fiz2             = _mm_add_ps(fiz2,tz);
1461
1462             fjx3             = _mm_add_ps(fjx3,tx);
1463             fjy3             = _mm_add_ps(fjy3,ty);
1464             fjz3             = _mm_add_ps(fjz3,tz);
1465
1466             /**************************
1467              * CALCULATE INTERACTIONS *
1468              **************************/
1469
1470             /* REACTION-FIELD ELECTROSTATICS */
1471             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1472
1473             fscal            = felec;
1474
1475             /* Calculate temporary vectorial force */
1476             tx               = _mm_mul_ps(fscal,dx31);
1477             ty               = _mm_mul_ps(fscal,dy31);
1478             tz               = _mm_mul_ps(fscal,dz31);
1479
1480             /* Update vectorial force */
1481             fix3             = _mm_add_ps(fix3,tx);
1482             fiy3             = _mm_add_ps(fiy3,ty);
1483             fiz3             = _mm_add_ps(fiz3,tz);
1484
1485             fjx1             = _mm_add_ps(fjx1,tx);
1486             fjy1             = _mm_add_ps(fjy1,ty);
1487             fjz1             = _mm_add_ps(fjz1,tz);
1488
1489             /**************************
1490              * CALCULATE INTERACTIONS *
1491              **************************/
1492
1493             /* REACTION-FIELD ELECTROSTATICS */
1494             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1495
1496             fscal            = felec;
1497
1498             /* Calculate temporary vectorial force */
1499             tx               = _mm_mul_ps(fscal,dx32);
1500             ty               = _mm_mul_ps(fscal,dy32);
1501             tz               = _mm_mul_ps(fscal,dz32);
1502
1503             /* Update vectorial force */
1504             fix3             = _mm_add_ps(fix3,tx);
1505             fiy3             = _mm_add_ps(fiy3,ty);
1506             fiz3             = _mm_add_ps(fiz3,tz);
1507
1508             fjx2             = _mm_add_ps(fjx2,tx);
1509             fjy2             = _mm_add_ps(fjy2,ty);
1510             fjz2             = _mm_add_ps(fjz2,tz);
1511
1512             /**************************
1513              * CALCULATE INTERACTIONS *
1514              **************************/
1515
1516             /* REACTION-FIELD ELECTROSTATICS */
1517             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1518
1519             fscal            = felec;
1520
1521             /* Calculate temporary vectorial force */
1522             tx               = _mm_mul_ps(fscal,dx33);
1523             ty               = _mm_mul_ps(fscal,dy33);
1524             tz               = _mm_mul_ps(fscal,dz33);
1525
1526             /* Update vectorial force */
1527             fix3             = _mm_add_ps(fix3,tx);
1528             fiy3             = _mm_add_ps(fiy3,ty);
1529             fiz3             = _mm_add_ps(fiz3,tz);
1530
1531             fjx3             = _mm_add_ps(fjx3,tx);
1532             fjy3             = _mm_add_ps(fjy3,ty);
1533             fjz3             = _mm_add_ps(fjz3,tz);
1534
1535             fjptrA             = f+j_coord_offsetA;
1536             fjptrB             = f+j_coord_offsetB;
1537             fjptrC             = f+j_coord_offsetC;
1538             fjptrD             = f+j_coord_offsetD;
1539
1540             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1541                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1542                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1543
1544             /* Inner loop uses 273 flops */
1545         }
1546
1547         if(jidx<j_index_end)
1548         {
1549
1550             /* Get j neighbor index, and coordinate index */
1551             jnrlistA         = jjnr[jidx];
1552             jnrlistB         = jjnr[jidx+1];
1553             jnrlistC         = jjnr[jidx+2];
1554             jnrlistD         = jjnr[jidx+3];
1555             /* Sign of each element will be negative for non-real atoms.
1556              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1557              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1558              */
1559             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1560             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1561             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1562             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1563             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1564             j_coord_offsetA  = DIM*jnrA;
1565             j_coord_offsetB  = DIM*jnrB;
1566             j_coord_offsetC  = DIM*jnrC;
1567             j_coord_offsetD  = DIM*jnrD;
1568
1569             /* load j atom coordinates */
1570             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1571                                               x+j_coord_offsetC,x+j_coord_offsetD,
1572                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1573                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1574
1575             /* Calculate displacement vector */
1576             dx00             = _mm_sub_ps(ix0,jx0);
1577             dy00             = _mm_sub_ps(iy0,jy0);
1578             dz00             = _mm_sub_ps(iz0,jz0);
1579             dx11             = _mm_sub_ps(ix1,jx1);
1580             dy11             = _mm_sub_ps(iy1,jy1);
1581             dz11             = _mm_sub_ps(iz1,jz1);
1582             dx12             = _mm_sub_ps(ix1,jx2);
1583             dy12             = _mm_sub_ps(iy1,jy2);
1584             dz12             = _mm_sub_ps(iz1,jz2);
1585             dx13             = _mm_sub_ps(ix1,jx3);
1586             dy13             = _mm_sub_ps(iy1,jy3);
1587             dz13             = _mm_sub_ps(iz1,jz3);
1588             dx21             = _mm_sub_ps(ix2,jx1);
1589             dy21             = _mm_sub_ps(iy2,jy1);
1590             dz21             = _mm_sub_ps(iz2,jz1);
1591             dx22             = _mm_sub_ps(ix2,jx2);
1592             dy22             = _mm_sub_ps(iy2,jy2);
1593             dz22             = _mm_sub_ps(iz2,jz2);
1594             dx23             = _mm_sub_ps(ix2,jx3);
1595             dy23             = _mm_sub_ps(iy2,jy3);
1596             dz23             = _mm_sub_ps(iz2,jz3);
1597             dx31             = _mm_sub_ps(ix3,jx1);
1598             dy31             = _mm_sub_ps(iy3,jy1);
1599             dz31             = _mm_sub_ps(iz3,jz1);
1600             dx32             = _mm_sub_ps(ix3,jx2);
1601             dy32             = _mm_sub_ps(iy3,jy2);
1602             dz32             = _mm_sub_ps(iz3,jz2);
1603             dx33             = _mm_sub_ps(ix3,jx3);
1604             dy33             = _mm_sub_ps(iy3,jy3);
1605             dz33             = _mm_sub_ps(iz3,jz3);
1606
1607             /* Calculate squared distance and things based on it */
1608             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1609             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1610             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1611             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1612             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1613             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1614             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1615             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1616             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1617             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1618
1619             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1620             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1621             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1622             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1623             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1624             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1625             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1626             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1627             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1628
1629             rinvsq00         = gmx_mm_inv_ps(rsq00);
1630             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1631             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1632             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1633             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1634             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1635             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1636             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1637             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1638             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1639
1640             fjx0             = _mm_setzero_ps();
1641             fjy0             = _mm_setzero_ps();
1642             fjz0             = _mm_setzero_ps();
1643             fjx1             = _mm_setzero_ps();
1644             fjy1             = _mm_setzero_ps();
1645             fjz1             = _mm_setzero_ps();
1646             fjx2             = _mm_setzero_ps();
1647             fjy2             = _mm_setzero_ps();
1648             fjz2             = _mm_setzero_ps();
1649             fjx3             = _mm_setzero_ps();
1650             fjy3             = _mm_setzero_ps();
1651             fjz3             = _mm_setzero_ps();
1652
1653             /**************************
1654              * CALCULATE INTERACTIONS *
1655              **************************/
1656
1657             /* LENNARD-JONES DISPERSION/REPULSION */
1658
1659             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1660             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1661
1662             fscal            = fvdw;
1663
1664             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1665
1666             /* Calculate temporary vectorial force */
1667             tx               = _mm_mul_ps(fscal,dx00);
1668             ty               = _mm_mul_ps(fscal,dy00);
1669             tz               = _mm_mul_ps(fscal,dz00);
1670
1671             /* Update vectorial force */
1672             fix0             = _mm_add_ps(fix0,tx);
1673             fiy0             = _mm_add_ps(fiy0,ty);
1674             fiz0             = _mm_add_ps(fiz0,tz);
1675
1676             fjx0             = _mm_add_ps(fjx0,tx);
1677             fjy0             = _mm_add_ps(fjy0,ty);
1678             fjz0             = _mm_add_ps(fjz0,tz);
1679
1680             /**************************
1681              * CALCULATE INTERACTIONS *
1682              **************************/
1683
1684             /* REACTION-FIELD ELECTROSTATICS */
1685             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1686
1687             fscal            = felec;
1688
1689             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1690
1691             /* Calculate temporary vectorial force */
1692             tx               = _mm_mul_ps(fscal,dx11);
1693             ty               = _mm_mul_ps(fscal,dy11);
1694             tz               = _mm_mul_ps(fscal,dz11);
1695
1696             /* Update vectorial force */
1697             fix1             = _mm_add_ps(fix1,tx);
1698             fiy1             = _mm_add_ps(fiy1,ty);
1699             fiz1             = _mm_add_ps(fiz1,tz);
1700
1701             fjx1             = _mm_add_ps(fjx1,tx);
1702             fjy1             = _mm_add_ps(fjy1,ty);
1703             fjz1             = _mm_add_ps(fjz1,tz);
1704
1705             /**************************
1706              * CALCULATE INTERACTIONS *
1707              **************************/
1708
1709             /* REACTION-FIELD ELECTROSTATICS */
1710             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1711
1712             fscal            = felec;
1713
1714             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1715
1716             /* Calculate temporary vectorial force */
1717             tx               = _mm_mul_ps(fscal,dx12);
1718             ty               = _mm_mul_ps(fscal,dy12);
1719             tz               = _mm_mul_ps(fscal,dz12);
1720
1721             /* Update vectorial force */
1722             fix1             = _mm_add_ps(fix1,tx);
1723             fiy1             = _mm_add_ps(fiy1,ty);
1724             fiz1             = _mm_add_ps(fiz1,tz);
1725
1726             fjx2             = _mm_add_ps(fjx2,tx);
1727             fjy2             = _mm_add_ps(fjy2,ty);
1728             fjz2             = _mm_add_ps(fjz2,tz);
1729
1730             /**************************
1731              * CALCULATE INTERACTIONS *
1732              **************************/
1733
1734             /* REACTION-FIELD ELECTROSTATICS */
1735             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1736
1737             fscal            = felec;
1738
1739             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1740
1741             /* Calculate temporary vectorial force */
1742             tx               = _mm_mul_ps(fscal,dx13);
1743             ty               = _mm_mul_ps(fscal,dy13);
1744             tz               = _mm_mul_ps(fscal,dz13);
1745
1746             /* Update vectorial force */
1747             fix1             = _mm_add_ps(fix1,tx);
1748             fiy1             = _mm_add_ps(fiy1,ty);
1749             fiz1             = _mm_add_ps(fiz1,tz);
1750
1751             fjx3             = _mm_add_ps(fjx3,tx);
1752             fjy3             = _mm_add_ps(fjy3,ty);
1753             fjz3             = _mm_add_ps(fjz3,tz);
1754
1755             /**************************
1756              * CALCULATE INTERACTIONS *
1757              **************************/
1758
1759             /* REACTION-FIELD ELECTROSTATICS */
1760             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1761
1762             fscal            = felec;
1763
1764             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1765
1766             /* Calculate temporary vectorial force */
1767             tx               = _mm_mul_ps(fscal,dx21);
1768             ty               = _mm_mul_ps(fscal,dy21);
1769             tz               = _mm_mul_ps(fscal,dz21);
1770
1771             /* Update vectorial force */
1772             fix2             = _mm_add_ps(fix2,tx);
1773             fiy2             = _mm_add_ps(fiy2,ty);
1774             fiz2             = _mm_add_ps(fiz2,tz);
1775
1776             fjx1             = _mm_add_ps(fjx1,tx);
1777             fjy1             = _mm_add_ps(fjy1,ty);
1778             fjz1             = _mm_add_ps(fjz1,tz);
1779
1780             /**************************
1781              * CALCULATE INTERACTIONS *
1782              **************************/
1783
1784             /* REACTION-FIELD ELECTROSTATICS */
1785             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1786
1787             fscal            = felec;
1788
1789             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1790
1791             /* Calculate temporary vectorial force */
1792             tx               = _mm_mul_ps(fscal,dx22);
1793             ty               = _mm_mul_ps(fscal,dy22);
1794             tz               = _mm_mul_ps(fscal,dz22);
1795
1796             /* Update vectorial force */
1797             fix2             = _mm_add_ps(fix2,tx);
1798             fiy2             = _mm_add_ps(fiy2,ty);
1799             fiz2             = _mm_add_ps(fiz2,tz);
1800
1801             fjx2             = _mm_add_ps(fjx2,tx);
1802             fjy2             = _mm_add_ps(fjy2,ty);
1803             fjz2             = _mm_add_ps(fjz2,tz);
1804
1805             /**************************
1806              * CALCULATE INTERACTIONS *
1807              **************************/
1808
1809             /* REACTION-FIELD ELECTROSTATICS */
1810             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1811
1812             fscal            = felec;
1813
1814             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1815
1816             /* Calculate temporary vectorial force */
1817             tx               = _mm_mul_ps(fscal,dx23);
1818             ty               = _mm_mul_ps(fscal,dy23);
1819             tz               = _mm_mul_ps(fscal,dz23);
1820
1821             /* Update vectorial force */
1822             fix2             = _mm_add_ps(fix2,tx);
1823             fiy2             = _mm_add_ps(fiy2,ty);
1824             fiz2             = _mm_add_ps(fiz2,tz);
1825
1826             fjx3             = _mm_add_ps(fjx3,tx);
1827             fjy3             = _mm_add_ps(fjy3,ty);
1828             fjz3             = _mm_add_ps(fjz3,tz);
1829
1830             /**************************
1831              * CALCULATE INTERACTIONS *
1832              **************************/
1833
1834             /* REACTION-FIELD ELECTROSTATICS */
1835             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1836
1837             fscal            = felec;
1838
1839             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1840
1841             /* Calculate temporary vectorial force */
1842             tx               = _mm_mul_ps(fscal,dx31);
1843             ty               = _mm_mul_ps(fscal,dy31);
1844             tz               = _mm_mul_ps(fscal,dz31);
1845
1846             /* Update vectorial force */
1847             fix3             = _mm_add_ps(fix3,tx);
1848             fiy3             = _mm_add_ps(fiy3,ty);
1849             fiz3             = _mm_add_ps(fiz3,tz);
1850
1851             fjx1             = _mm_add_ps(fjx1,tx);
1852             fjy1             = _mm_add_ps(fjy1,ty);
1853             fjz1             = _mm_add_ps(fjz1,tz);
1854
1855             /**************************
1856              * CALCULATE INTERACTIONS *
1857              **************************/
1858
1859             /* REACTION-FIELD ELECTROSTATICS */
1860             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1861
1862             fscal            = felec;
1863
1864             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1865
1866             /* Calculate temporary vectorial force */
1867             tx               = _mm_mul_ps(fscal,dx32);
1868             ty               = _mm_mul_ps(fscal,dy32);
1869             tz               = _mm_mul_ps(fscal,dz32);
1870
1871             /* Update vectorial force */
1872             fix3             = _mm_add_ps(fix3,tx);
1873             fiy3             = _mm_add_ps(fiy3,ty);
1874             fiz3             = _mm_add_ps(fiz3,tz);
1875
1876             fjx2             = _mm_add_ps(fjx2,tx);
1877             fjy2             = _mm_add_ps(fjy2,ty);
1878             fjz2             = _mm_add_ps(fjz2,tz);
1879
1880             /**************************
1881              * CALCULATE INTERACTIONS *
1882              **************************/
1883
1884             /* REACTION-FIELD ELECTROSTATICS */
1885             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1886
1887             fscal            = felec;
1888
1889             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1890
1891             /* Calculate temporary vectorial force */
1892             tx               = _mm_mul_ps(fscal,dx33);
1893             ty               = _mm_mul_ps(fscal,dy33);
1894             tz               = _mm_mul_ps(fscal,dz33);
1895
1896             /* Update vectorial force */
1897             fix3             = _mm_add_ps(fix3,tx);
1898             fiy3             = _mm_add_ps(fiy3,ty);
1899             fiz3             = _mm_add_ps(fiz3,tz);
1900
1901             fjx3             = _mm_add_ps(fjx3,tx);
1902             fjy3             = _mm_add_ps(fjy3,ty);
1903             fjz3             = _mm_add_ps(fjz3,tz);
1904
1905             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1906             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1907             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1908             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1909
1910             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1911                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1912                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1913
1914             /* Inner loop uses 273 flops */
1915         }
1916
1917         /* End of innermost loop */
1918
1919         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1920                                               f+i_coord_offset,fshift+i_shift_offset);
1921
1922         /* Increment number of inner iterations */
1923         inneriter                  += j_index_end - j_index_start;
1924
1925         /* Outer loop uses 24 flops */
1926     }
1927
1928     /* Increment number of outer iterations */
1929     outeriter        += nri;
1930
1931     /* Update outer/inner flops */
1932
1933     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);
1934 }