src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_sse4_1_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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_sse4_1_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_sse4_1_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     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  99     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 100     real             *charge;
 101     int              nvdwtype;
 102     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 103     int              *vdwtype;
 104     real             *vdwparam;
 105     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 106     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 107     __m128i          vfitab;
 108     __m128i          ifour       = _mm_set1_epi32(4);
 109     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 110     real             *vftab;
 111     __m128           dummy_mask,cutoff_mask;
 112     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 113     __m128           one     = _mm_set1_ps(1.0);
 114     __m128           two     = _mm_set1_ps(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm_set1_ps(fr->epsfac);
 127     charge           = mdatoms->chargeA;
 128     krf              = _mm_set1_ps(fr->ic->k_rf);
 129     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 130     crf              = _mm_set1_ps(fr->ic->c_rf);
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     vftab            = kernel_data->table_vdw->data;
 136     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 141     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 142     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 146     rcutoff_scalar   = fr->rcoulomb;
 147     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 148     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 149
 150     /* Avoid stupid compiler warnings */
 151     jnrA = jnrB = jnrC = jnrD = 0;
 152     j_coord_offsetA = 0;
 153     j_coord_offsetB = 0;
 154     j_coord_offsetC = 0;
 155     j_coord_offsetD = 0;
 156
 157     outeriter        = 0;
 158     inneriter        = 0;
 159
 160     for(iidx=0;iidx<4*DIM;iidx++)
 161     {
 162         scratch[iidx] = 0.0;
 163     }
 164
 165     /* Start outer loop over neighborlists */
 166     for(iidx=0; iidx<nri; iidx++)
 167     {
 168         /* Load shift vector for this list */
 169         i_shift_offset   = DIM*shiftidx[iidx];
 170
 171         /* Load limits for loop over neighbors */
 172         j_index_start    = jindex[iidx];
 173         j_index_end      = jindex[iidx+1];
 174
 175         /* Get outer coordinate index */
 176         inr              = iinr[iidx];
 177         i_coord_offset   = DIM*inr;
 178
 179         /* Load i particle coords and add shift vector */
 180         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 181                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 182
 183         fix0             = _mm_setzero_ps();
 184         fiy0             = _mm_setzero_ps();
 185         fiz0             = _mm_setzero_ps();
 186         fix1             = _mm_setzero_ps();
 187         fiy1             = _mm_setzero_ps();
 188         fiz1             = _mm_setzero_ps();
 189         fix2             = _mm_setzero_ps();
 190         fiy2             = _mm_setzero_ps();
 191         fiz2             = _mm_setzero_ps();
 192         fix3             = _mm_setzero_ps();
 193         fiy3             = _mm_setzero_ps();
 194         fiz3             = _mm_setzero_ps();
 195
 196         /* Reset potential sums */
 197         velecsum         = _mm_setzero_ps();
 198         vvdwsum          = _mm_setzero_ps();
 199
 200         /* Start inner kernel loop */
 201         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 202         {
 203
 204             /* Get j neighbor index, and coordinate index */
 205             jnrA             = jjnr[jidx];
 206             jnrB             = jjnr[jidx+1];
 207             jnrC             = jjnr[jidx+2];
 208             jnrD             = jjnr[jidx+3];
 209             j_coord_offsetA  = DIM*jnrA;
 210             j_coord_offsetB  = DIM*jnrB;
 211             j_coord_offsetC  = DIM*jnrC;
 212             j_coord_offsetD  = DIM*jnrD;
 213
 214             /* load j atom coordinates */
 215             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 216                                               x+j_coord_offsetC,x+j_coord_offsetD,
 217                                               &jx0,&jy0,&jz0);
 218
 219             /* Calculate displacement vector */
 220             dx00             = _mm_sub_ps(ix0,jx0);
 221             dy00             = _mm_sub_ps(iy0,jy0);
 222             dz00             = _mm_sub_ps(iz0,jz0);
 223             dx10             = _mm_sub_ps(ix1,jx0);
 224             dy10             = _mm_sub_ps(iy1,jy0);
 225             dz10             = _mm_sub_ps(iz1,jz0);
 226             dx20             = _mm_sub_ps(ix2,jx0);
 227             dy20             = _mm_sub_ps(iy2,jy0);
 228             dz20             = _mm_sub_ps(iz2,jz0);
 229             dx30             = _mm_sub_ps(ix3,jx0);
 230             dy30             = _mm_sub_ps(iy3,jy0);
 231             dz30             = _mm_sub_ps(iz3,jz0);
 232
 233             /* Calculate squared distance and things based on it */
 234             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 235             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 236             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 237             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 238
 239             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 240             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 241             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 242             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 243
 244             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 245             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 246             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 247
 248             /* Load parameters for j particles */
 249             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 250                                                               charge+jnrC+0,charge+jnrD+0);
 251             vdwjidx0A        = 2*vdwtype[jnrA+0];
 252             vdwjidx0B        = 2*vdwtype[jnrB+0];
 253             vdwjidx0C        = 2*vdwtype[jnrC+0];
 254             vdwjidx0D        = 2*vdwtype[jnrD+0];
 255
 256             fjx0             = _mm_setzero_ps();
 257             fjy0             = _mm_setzero_ps();
 258             fjz0             = _mm_setzero_ps();
 259
 260             /**************************
 261              * CALCULATE INTERACTIONS *
 262              **************************/
 263
 264             r00              = _mm_mul_ps(rsq00,rinv00);
 265
 266             /* Compute parameters for interactions between i and j atoms */
 267             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 268                                          vdwparam+vdwioffset0+vdwjidx0B,
 269                                          vdwparam+vdwioffset0+vdwjidx0C,
 270                                          vdwparam+vdwioffset0+vdwjidx0D,
 271                                          &c6_00,&c12_00);
 272
 273             /* Calculate table index by multiplying r with table scale and truncate to integer */
 274             rt               = _mm_mul_ps(r00,vftabscale);
 275             vfitab           = _mm_cvttps_epi32(rt);
 276             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 277             vfitab           = _mm_slli_epi32(vfitab,3);
 278
 279             /* CUBIC SPLINE TABLE DISPERSION */
 280             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 281             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 282             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 283             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 284             _MM_TRANSPOSE4_PS(Y,F,G,H);
 285             Heps             = _mm_mul_ps(vfeps,H);
 286             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 287             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 288             vvdw6            = _mm_mul_ps(c6_00,VV);
 289             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 290             fvdw6            = _mm_mul_ps(c6_00,FF);
 291
 292             /* CUBIC SPLINE TABLE REPULSION */
 293             vfitab           = _mm_add_epi32(vfitab,ifour);
 294             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 295             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 296             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 297             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 298             _MM_TRANSPOSE4_PS(Y,F,G,H);
 299             Heps             = _mm_mul_ps(vfeps,H);
 300             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 301             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 302             vvdw12           = _mm_mul_ps(c12_00,VV);
 303             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 304             fvdw12           = _mm_mul_ps(c12_00,FF);
 305             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 306             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 307
 308             /* Update potential sum for this i atom from the interaction with this j atom. */
 309             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 310
 311             fscal            = fvdw;
 312
 313             /* Calculate temporary vectorial force */
 314             tx               = _mm_mul_ps(fscal,dx00);
 315             ty               = _mm_mul_ps(fscal,dy00);
 316             tz               = _mm_mul_ps(fscal,dz00);
 317
 318             /* Update vectorial force */
 319             fix0             = _mm_add_ps(fix0,tx);
 320             fiy0             = _mm_add_ps(fiy0,ty);
 321             fiz0             = _mm_add_ps(fiz0,tz);
 322
 323             fjx0             = _mm_add_ps(fjx0,tx);
 324             fjy0             = _mm_add_ps(fjy0,ty);
 325             fjz0             = _mm_add_ps(fjz0,tz);
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             if (gmx_mm_any_lt(rsq10,rcutoff2))
 332             {
 333
 334             /* Compute parameters for interactions between i and j atoms */
 335             qq10             = _mm_mul_ps(iq1,jq0);
 336
 337             /* REACTION-FIELD ELECTROSTATICS */
 338             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 339             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 340
 341             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 342
 343             /* Update potential sum for this i atom from the interaction with this j atom. */
 344             velec            = _mm_and_ps(velec,cutoff_mask);
 345             velecsum         = _mm_add_ps(velecsum,velec);
 346
 347             fscal            = felec;
 348
 349             fscal            = _mm_and_ps(fscal,cutoff_mask);
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = _mm_mul_ps(fscal,dx10);
 353             ty               = _mm_mul_ps(fscal,dy10);
 354             tz               = _mm_mul_ps(fscal,dz10);
 355
 356             /* Update vectorial force */
 357             fix1             = _mm_add_ps(fix1,tx);
 358             fiy1             = _mm_add_ps(fiy1,ty);
 359             fiz1             = _mm_add_ps(fiz1,tz);
 360
 361             fjx0             = _mm_add_ps(fjx0,tx);
 362             fjy0             = _mm_add_ps(fjy0,ty);
 363             fjz0             = _mm_add_ps(fjz0,tz);
 364
 365             }
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             if (gmx_mm_any_lt(rsq20,rcutoff2))
 372             {
 373
 374             /* Compute parameters for interactions between i and j atoms */
 375             qq20             = _mm_mul_ps(iq2,jq0);
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 379             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 380
 381             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 382
 383             /* Update potential sum for this i atom from the interaction with this j atom. */
 384             velec            = _mm_and_ps(velec,cutoff_mask);
 385             velecsum         = _mm_add_ps(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             fscal            = _mm_and_ps(fscal,cutoff_mask);
 390
 391             /* Calculate temporary vectorial force */
 392             tx               = _mm_mul_ps(fscal,dx20);
 393             ty               = _mm_mul_ps(fscal,dy20);
 394             tz               = _mm_mul_ps(fscal,dz20);
 395
 396             /* Update vectorial force */
 397             fix2             = _mm_add_ps(fix2,tx);
 398             fiy2             = _mm_add_ps(fiy2,ty);
 399             fiz2             = _mm_add_ps(fiz2,tz);
 400
 401             fjx0             = _mm_add_ps(fjx0,tx);
 402             fjy0             = _mm_add_ps(fjy0,ty);
 403             fjz0             = _mm_add_ps(fjz0,tz);
 404
 405             }
 406
 407             /**************************
 408              * CALCULATE INTERACTIONS *
 409              **************************/
 410
 411             if (gmx_mm_any_lt(rsq30,rcutoff2))
 412             {
 413
 414             /* Compute parameters for interactions between i and j atoms */
 415             qq30             = _mm_mul_ps(iq3,jq0);
 416
 417             /* REACTION-FIELD ELECTROSTATICS */
 418             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 419             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 420
 421             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 422
 423             /* Update potential sum for this i atom from the interaction with this j atom. */
 424             velec            = _mm_and_ps(velec,cutoff_mask);
 425             velecsum         = _mm_add_ps(velecsum,velec);
 426
 427             fscal            = felec;
 428
 429             fscal            = _mm_and_ps(fscal,cutoff_mask);
 430
 431             /* Calculate temporary vectorial force */
 432             tx               = _mm_mul_ps(fscal,dx30);
 433             ty               = _mm_mul_ps(fscal,dy30);
 434             tz               = _mm_mul_ps(fscal,dz30);
 435
 436             /* Update vectorial force */
 437             fix3             = _mm_add_ps(fix3,tx);
 438             fiy3             = _mm_add_ps(fiy3,ty);
 439             fiz3             = _mm_add_ps(fiz3,tz);
 440
 441             fjx0             = _mm_add_ps(fjx0,tx);
 442             fjy0             = _mm_add_ps(fjy0,ty);
 443             fjz0             = _mm_add_ps(fjz0,tz);
 444
 445             }
 446
 447             fjptrA             = f+j_coord_offsetA;
 448             fjptrB             = f+j_coord_offsetB;
 449             fjptrC             = f+j_coord_offsetC;
 450             fjptrD             = f+j_coord_offsetD;
 451
 452             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 453
 454             /* Inner loop uses 164 flops */
 455         }
 456
 457         if(jidx<j_index_end)
 458         {
 459
 460             /* Get j neighbor index, and coordinate index */
 461             jnrlistA         = jjnr[jidx];
 462             jnrlistB         = jjnr[jidx+1];
 463             jnrlistC         = jjnr[jidx+2];
 464             jnrlistD         = jjnr[jidx+3];
 465             /* Sign of each element will be negative for non-real atoms.
 466              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 467              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 468              */
 469             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 470             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 471             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 472             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 473             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 474             j_coord_offsetA  = DIM*jnrA;
 475             j_coord_offsetB  = DIM*jnrB;
 476             j_coord_offsetC  = DIM*jnrC;
 477             j_coord_offsetD  = DIM*jnrD;
 478
 479             /* load j atom coordinates */
 480             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 481                                               x+j_coord_offsetC,x+j_coord_offsetD,
 482                                               &jx0,&jy0,&jz0);
 483
 484             /* Calculate displacement vector */
 485             dx00             = _mm_sub_ps(ix0,jx0);
 486             dy00             = _mm_sub_ps(iy0,jy0);
 487             dz00             = _mm_sub_ps(iz0,jz0);
 488             dx10             = _mm_sub_ps(ix1,jx0);
 489             dy10             = _mm_sub_ps(iy1,jy0);
 490             dz10             = _mm_sub_ps(iz1,jz0);
 491             dx20             = _mm_sub_ps(ix2,jx0);
 492             dy20             = _mm_sub_ps(iy2,jy0);
 493             dz20             = _mm_sub_ps(iz2,jz0);
 494             dx30             = _mm_sub_ps(ix3,jx0);
 495             dy30             = _mm_sub_ps(iy3,jy0);
 496             dz30             = _mm_sub_ps(iz3,jz0);
 497
 498             /* Calculate squared distance and things based on it */
 499             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 500             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 501             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 502             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 503
 504             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 505             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 506             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 507             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 508
 509             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 510             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 511             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 512
 513             /* Load parameters for j particles */
 514             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 515                                                               charge+jnrC+0,charge+jnrD+0);
 516             vdwjidx0A        = 2*vdwtype[jnrA+0];
 517             vdwjidx0B        = 2*vdwtype[jnrB+0];
 518             vdwjidx0C        = 2*vdwtype[jnrC+0];
 519             vdwjidx0D        = 2*vdwtype[jnrD+0];
 520
 521             fjx0             = _mm_setzero_ps();
 522             fjy0             = _mm_setzero_ps();
 523             fjz0             = _mm_setzero_ps();
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             r00              = _mm_mul_ps(rsq00,rinv00);
 530             r00              = _mm_andnot_ps(dummy_mask,r00);
 531
 532             /* Compute parameters for interactions between i and j atoms */
 533             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 534                                          vdwparam+vdwioffset0+vdwjidx0B,
 535                                          vdwparam+vdwioffset0+vdwjidx0C,
 536                                          vdwparam+vdwioffset0+vdwjidx0D,
 537                                          &c6_00,&c12_00);
 538
 539             /* Calculate table index by multiplying r with table scale and truncate to integer */
 540             rt               = _mm_mul_ps(r00,vftabscale);
 541             vfitab           = _mm_cvttps_epi32(rt);
 542             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 543             vfitab           = _mm_slli_epi32(vfitab,3);
 544
 545             /* CUBIC SPLINE TABLE DISPERSION */
 546             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 547             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 548             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 549             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 550             _MM_TRANSPOSE4_PS(Y,F,G,H);
 551             Heps             = _mm_mul_ps(vfeps,H);
 552             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 553             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 554             vvdw6            = _mm_mul_ps(c6_00,VV);
 555             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 556             fvdw6            = _mm_mul_ps(c6_00,FF);
 557
 558             /* CUBIC SPLINE TABLE REPULSION */
 559             vfitab           = _mm_add_epi32(vfitab,ifour);
 560             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 561             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 562             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 563             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 564             _MM_TRANSPOSE4_PS(Y,F,G,H);
 565             Heps             = _mm_mul_ps(vfeps,H);
 566             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 567             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 568             vvdw12           = _mm_mul_ps(c12_00,VV);
 569             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 570             fvdw12           = _mm_mul_ps(c12_00,FF);
 571             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 572             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 573
 574             /* Update potential sum for this i atom from the interaction with this j atom. */
 575             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 576             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 577
 578             fscal            = fvdw;
 579
 580             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 581
 582             /* Calculate temporary vectorial force */
 583             tx               = _mm_mul_ps(fscal,dx00);
 584             ty               = _mm_mul_ps(fscal,dy00);
 585             tz               = _mm_mul_ps(fscal,dz00);
 586
 587             /* Update vectorial force */
 588             fix0             = _mm_add_ps(fix0,tx);
 589             fiy0             = _mm_add_ps(fiy0,ty);
 590             fiz0             = _mm_add_ps(fiz0,tz);
 591
 592             fjx0             = _mm_add_ps(fjx0,tx);
 593             fjy0             = _mm_add_ps(fjy0,ty);
 594             fjz0             = _mm_add_ps(fjz0,tz);
 595
 596             /**************************
 597              * CALCULATE INTERACTIONS *
 598              **************************/
 599
 600             if (gmx_mm_any_lt(rsq10,rcutoff2))
 601             {
 602
 603             /* Compute parameters for interactions between i and j atoms */
 604             qq10             = _mm_mul_ps(iq1,jq0);
 605
 606             /* REACTION-FIELD ELECTROSTATICS */
 607             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 608             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 609
 610             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 611
 612             /* Update potential sum for this i atom from the interaction with this j atom. */
 613             velec            = _mm_and_ps(velec,cutoff_mask);
 614             velec            = _mm_andnot_ps(dummy_mask,velec);
 615             velecsum         = _mm_add_ps(velecsum,velec);
 616
 617             fscal            = felec;
 618
 619             fscal            = _mm_and_ps(fscal,cutoff_mask);
 620
 621             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 622
 623             /* Calculate temporary vectorial force */
 624             tx               = _mm_mul_ps(fscal,dx10);
 625             ty               = _mm_mul_ps(fscal,dy10);
 626             tz               = _mm_mul_ps(fscal,dz10);
 627
 628             /* Update vectorial force */
 629             fix1             = _mm_add_ps(fix1,tx);
 630             fiy1             = _mm_add_ps(fiy1,ty);
 631             fiz1             = _mm_add_ps(fiz1,tz);
 632
 633             fjx0             = _mm_add_ps(fjx0,tx);
 634             fjy0             = _mm_add_ps(fjy0,ty);
 635             fjz0             = _mm_add_ps(fjz0,tz);
 636
 637             }
 638
 639             /**************************
 640              * CALCULATE INTERACTIONS *
 641              **************************/
 642
 643             if (gmx_mm_any_lt(rsq20,rcutoff2))
 644             {
 645
 646             /* Compute parameters for interactions between i and j atoms */
 647             qq20             = _mm_mul_ps(iq2,jq0);
 648
 649             /* REACTION-FIELD ELECTROSTATICS */
 650             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 651             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 652
 653             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 654
 655             /* Update potential sum for this i atom from the interaction with this j atom. */
 656             velec            = _mm_and_ps(velec,cutoff_mask);
 657             velec            = _mm_andnot_ps(dummy_mask,velec);
 658             velecsum         = _mm_add_ps(velecsum,velec);
 659
 660             fscal            = felec;
 661
 662             fscal            = _mm_and_ps(fscal,cutoff_mask);
 663
 664             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 665
 666             /* Calculate temporary vectorial force */
 667             tx               = _mm_mul_ps(fscal,dx20);
 668             ty               = _mm_mul_ps(fscal,dy20);
 669             tz               = _mm_mul_ps(fscal,dz20);
 670
 671             /* Update vectorial force */
 672             fix2             = _mm_add_ps(fix2,tx);
 673             fiy2             = _mm_add_ps(fiy2,ty);
 674             fiz2             = _mm_add_ps(fiz2,tz);
 675
 676             fjx0             = _mm_add_ps(fjx0,tx);
 677             fjy0             = _mm_add_ps(fjy0,ty);
 678             fjz0             = _mm_add_ps(fjz0,tz);
 679
 680             }
 681
 682             /**************************
 683              * CALCULATE INTERACTIONS *
 684              **************************/
 685
 686             if (gmx_mm_any_lt(rsq30,rcutoff2))
 687             {
 688
 689             /* Compute parameters for interactions between i and j atoms */
 690             qq30             = _mm_mul_ps(iq3,jq0);
 691
 692             /* REACTION-FIELD ELECTROSTATICS */
 693             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 694             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 695
 696             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 697
 698             /* Update potential sum for this i atom from the interaction with this j atom. */
 699             velec            = _mm_and_ps(velec,cutoff_mask);
 700             velec            = _mm_andnot_ps(dummy_mask,velec);
 701             velecsum         = _mm_add_ps(velecsum,velec);
 702
 703             fscal            = felec;
 704
 705             fscal            = _mm_and_ps(fscal,cutoff_mask);
 706
 707             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 708
 709             /* Calculate temporary vectorial force */
 710             tx               = _mm_mul_ps(fscal,dx30);
 711             ty               = _mm_mul_ps(fscal,dy30);
 712             tz               = _mm_mul_ps(fscal,dz30);
 713
 714             /* Update vectorial force */
 715             fix3             = _mm_add_ps(fix3,tx);
 716             fiy3             = _mm_add_ps(fiy3,ty);
 717             fiz3             = _mm_add_ps(fiz3,tz);
 718
 719             fjx0             = _mm_add_ps(fjx0,tx);
 720             fjy0             = _mm_add_ps(fjy0,ty);
 721             fjz0             = _mm_add_ps(fjz0,tz);
 722
 723             }
 724
 725             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 726             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 727             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 728             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 729
 730             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 731
 732             /* Inner loop uses 165 flops */
 733         }
 734
 735         /* End of innermost loop */
 736
 737         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 738                                               f+i_coord_offset,fshift+i_shift_offset);
 739
 740         ggid                        = gid[iidx];
 741         /* Update potential energies */
 742         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 743         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 744
 745         /* Increment number of inner iterations */
 746         inneriter                  += j_index_end - j_index_start;
 747
 748         /* Outer loop uses 26 flops */
 749     }
 750
 751     /* Increment number of outer iterations */
 752     outeriter        += nri;
 753
 754     /* Update outer/inner flops */
 755
 756     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*165);
 757 }
 758 /*
 759  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_sse4_1_single
 760  * Electrostatics interaction: ReactionField
 761  * VdW interaction:            CubicSplineTable
 762  * Geometry:                   Water4-Particle
 763  * Calculate force/pot:        Force
 764  */
 765 void
 766 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_sse4_1_single
 767                     (t_nblist                    * gmx_restrict       nlist,
 768                      rvec                        * gmx_restrict          xx,
 769                      rvec                        * gmx_restrict          ff,
 770                      t_forcerec                  * gmx_restrict          fr,
 771                      t_mdatoms                   * gmx_restrict     mdatoms,
 772                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 773                      t_nrnb                      * gmx_restrict        nrnb)
 774 {
 775     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 776      * just 0 for non-waters.
 777      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 778      * jnr indices corresponding to data put in the four positions in the SIMD register.
 779      */
 780     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 781     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 782     int              jnrA,jnrB,jnrC,jnrD;
 783     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 784     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 785     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 786     real             rcutoff_scalar;
 787     real             *shiftvec,*fshift,*x,*f;
 788     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 789     real             scratch[4*DIM];
 790     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 791     int              vdwioffset0;
 792     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 793     int              vdwioffset1;
 794     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 795     int              vdwioffset2;
 796     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 797     int              vdwioffset3;
 798     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 799     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 800     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 801     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 802     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 803     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 804     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 805     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 806     real             *charge;
 807     int              nvdwtype;
 808     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 809     int              *vdwtype;
 810     real             *vdwparam;
 811     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 812     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 813     __m128i          vfitab;
 814     __m128i          ifour       = _mm_set1_epi32(4);
 815     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 816     real             *vftab;
 817     __m128           dummy_mask,cutoff_mask;
 818     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 819     __m128           one     = _mm_set1_ps(1.0);
 820     __m128           two     = _mm_set1_ps(2.0);
 821     x                = xx[0];
 822     f                = ff[0];
 823
 824     nri              = nlist->nri;
 825     iinr             = nlist->iinr;
 826     jindex           = nlist->jindex;
 827     jjnr             = nlist->jjnr;
 828     shiftidx         = nlist->shift;
 829     gid              = nlist->gid;
 830     shiftvec         = fr->shift_vec[0];
 831     fshift           = fr->fshift[0];
 832     facel            = _mm_set1_ps(fr->epsfac);
 833     charge           = mdatoms->chargeA;
 834     krf              = _mm_set1_ps(fr->ic->k_rf);
 835     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 836     crf              = _mm_set1_ps(fr->ic->c_rf);
 837     nvdwtype         = fr->ntype;
 838     vdwparam         = fr->nbfp;
 839     vdwtype          = mdatoms->typeA;
 840
 841     vftab            = kernel_data->table_vdw->data;
 842     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 843
 844     /* Setup water-specific parameters */
 845     inr              = nlist->iinr[0];
 846     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 847     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 848     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 849     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 850
 851     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 852     rcutoff_scalar   = fr->rcoulomb;
 853     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 854     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 855
 856     /* Avoid stupid compiler warnings */
 857     jnrA = jnrB = jnrC = jnrD = 0;
 858     j_coord_offsetA = 0;
 859     j_coord_offsetB = 0;
 860     j_coord_offsetC = 0;
 861     j_coord_offsetD = 0;
 862
 863     outeriter        = 0;
 864     inneriter        = 0;
 865
 866     for(iidx=0;iidx<4*DIM;iidx++)
 867     {
 868         scratch[iidx] = 0.0;
 869     }
 870
 871     /* Start outer loop over neighborlists */
 872     for(iidx=0; iidx<nri; iidx++)
 873     {
 874         /* Load shift vector for this list */
 875         i_shift_offset   = DIM*shiftidx[iidx];
 876
 877         /* Load limits for loop over neighbors */
 878         j_index_start    = jindex[iidx];
 879         j_index_end      = jindex[iidx+1];
 880
 881         /* Get outer coordinate index */
 882         inr              = iinr[iidx];
 883         i_coord_offset   = DIM*inr;
 884
 885         /* Load i particle coords and add shift vector */
 886         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 887                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 888
 889         fix0             = _mm_setzero_ps();
 890         fiy0             = _mm_setzero_ps();
 891         fiz0             = _mm_setzero_ps();
 892         fix1             = _mm_setzero_ps();
 893         fiy1             = _mm_setzero_ps();
 894         fiz1             = _mm_setzero_ps();
 895         fix2             = _mm_setzero_ps();
 896         fiy2             = _mm_setzero_ps();
 897         fiz2             = _mm_setzero_ps();
 898         fix3             = _mm_setzero_ps();
 899         fiy3             = _mm_setzero_ps();
 900         fiz3             = _mm_setzero_ps();
 901
 902         /* Start inner kernel loop */
 903         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 904         {
 905
 906             /* Get j neighbor index, and coordinate index */
 907             jnrA             = jjnr[jidx];
 908             jnrB             = jjnr[jidx+1];
 909             jnrC             = jjnr[jidx+2];
 910             jnrD             = jjnr[jidx+3];
 911             j_coord_offsetA  = DIM*jnrA;
 912             j_coord_offsetB  = DIM*jnrB;
 913             j_coord_offsetC  = DIM*jnrC;
 914             j_coord_offsetD  = DIM*jnrD;
 915
 916             /* load j atom coordinates */
 917             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 918                                               x+j_coord_offsetC,x+j_coord_offsetD,
 919                                               &jx0,&jy0,&jz0);
 920
 921             /* Calculate displacement vector */
 922             dx00             = _mm_sub_ps(ix0,jx0);
 923             dy00             = _mm_sub_ps(iy0,jy0);
 924             dz00             = _mm_sub_ps(iz0,jz0);
 925             dx10             = _mm_sub_ps(ix1,jx0);
 926             dy10             = _mm_sub_ps(iy1,jy0);
 927             dz10             = _mm_sub_ps(iz1,jz0);
 928             dx20             = _mm_sub_ps(ix2,jx0);
 929             dy20             = _mm_sub_ps(iy2,jy0);
 930             dz20             = _mm_sub_ps(iz2,jz0);
 931             dx30             = _mm_sub_ps(ix3,jx0);
 932             dy30             = _mm_sub_ps(iy3,jy0);
 933             dz30             = _mm_sub_ps(iz3,jz0);
 934
 935             /* Calculate squared distance and things based on it */
 936             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 937             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 938             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 939             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 940
 941             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 942             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 943             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 944             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 945
 946             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 947             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 948             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 949
 950             /* Load parameters for j particles */
 951             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 952                                                               charge+jnrC+0,charge+jnrD+0);
 953             vdwjidx0A        = 2*vdwtype[jnrA+0];
 954             vdwjidx0B        = 2*vdwtype[jnrB+0];
 955             vdwjidx0C        = 2*vdwtype[jnrC+0];
 956             vdwjidx0D        = 2*vdwtype[jnrD+0];
 957
 958             fjx0             = _mm_setzero_ps();
 959             fjy0             = _mm_setzero_ps();
 960             fjz0             = _mm_setzero_ps();
 961
 962             /**************************
 963              * CALCULATE INTERACTIONS *
 964              **************************/
 965
 966             r00              = _mm_mul_ps(rsq00,rinv00);
 967
 968             /* Compute parameters for interactions between i and j atoms */
 969             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 970                                          vdwparam+vdwioffset0+vdwjidx0B,
 971                                          vdwparam+vdwioffset0+vdwjidx0C,
 972                                          vdwparam+vdwioffset0+vdwjidx0D,
 973                                          &c6_00,&c12_00);
 974
 975             /* Calculate table index by multiplying r with table scale and truncate to integer */
 976             rt               = _mm_mul_ps(r00,vftabscale);
 977             vfitab           = _mm_cvttps_epi32(rt);
 978             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 979             vfitab           = _mm_slli_epi32(vfitab,3);
 980
 981             /* CUBIC SPLINE TABLE DISPERSION */
 982             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 983             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 984             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 985             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 986             _MM_TRANSPOSE4_PS(Y,F,G,H);
 987             Heps             = _mm_mul_ps(vfeps,H);
 988             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 989             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 990             fvdw6            = _mm_mul_ps(c6_00,FF);
 991
 992             /* CUBIC SPLINE TABLE REPULSION */
 993             vfitab           = _mm_add_epi32(vfitab,ifour);
 994             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 995             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 996             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 997             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 998             _MM_TRANSPOSE4_PS(Y,F,G,H);
 999             Heps             = _mm_mul_ps(vfeps,H);
1000             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1001             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1002             fvdw12           = _mm_mul_ps(c12_00,FF);
1003             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1004
1005             fscal            = fvdw;
1006
1007             /* Calculate temporary vectorial force */
1008             tx               = _mm_mul_ps(fscal,dx00);
1009             ty               = _mm_mul_ps(fscal,dy00);
1010             tz               = _mm_mul_ps(fscal,dz00);
1011
1012             /* Update vectorial force */
1013             fix0             = _mm_add_ps(fix0,tx);
1014             fiy0             = _mm_add_ps(fiy0,ty);
1015             fiz0             = _mm_add_ps(fiz0,tz);
1016
1017             fjx0             = _mm_add_ps(fjx0,tx);
1018             fjy0             = _mm_add_ps(fjy0,ty);
1019             fjz0             = _mm_add_ps(fjz0,tz);
1020
1021             /**************************
1022              * CALCULATE INTERACTIONS *
1023              **************************/
1024
1025             if (gmx_mm_any_lt(rsq10,rcutoff2))
1026             {
1027
1028             /* Compute parameters for interactions between i and j atoms */
1029             qq10             = _mm_mul_ps(iq1,jq0);
1030
1031             /* REACTION-FIELD ELECTROSTATICS */
1032             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1033
1034             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1035
1036             fscal            = felec;
1037
1038             fscal            = _mm_and_ps(fscal,cutoff_mask);
1039
1040             /* Calculate temporary vectorial force */
1041             tx               = _mm_mul_ps(fscal,dx10);
1042             ty               = _mm_mul_ps(fscal,dy10);
1043             tz               = _mm_mul_ps(fscal,dz10);
1044
1045             /* Update vectorial force */
1046             fix1             = _mm_add_ps(fix1,tx);
1047             fiy1             = _mm_add_ps(fiy1,ty);
1048             fiz1             = _mm_add_ps(fiz1,tz);
1049
1050             fjx0             = _mm_add_ps(fjx0,tx);
1051             fjy0             = _mm_add_ps(fjy0,ty);
1052             fjz0             = _mm_add_ps(fjz0,tz);
1053
1054             }
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             if (gmx_mm_any_lt(rsq20,rcutoff2))
1061             {
1062
1063             /* Compute parameters for interactions between i and j atoms */
1064             qq20             = _mm_mul_ps(iq2,jq0);
1065
1066             /* REACTION-FIELD ELECTROSTATICS */
1067             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1068
1069             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1070
1071             fscal            = felec;
1072
1073             fscal            = _mm_and_ps(fscal,cutoff_mask);
1074
1075             /* Calculate temporary vectorial force */
1076             tx               = _mm_mul_ps(fscal,dx20);
1077             ty               = _mm_mul_ps(fscal,dy20);
1078             tz               = _mm_mul_ps(fscal,dz20);
1079
1080             /* Update vectorial force */
1081             fix2             = _mm_add_ps(fix2,tx);
1082             fiy2             = _mm_add_ps(fiy2,ty);
1083             fiz2             = _mm_add_ps(fiz2,tz);
1084
1085             fjx0             = _mm_add_ps(fjx0,tx);
1086             fjy0             = _mm_add_ps(fjy0,ty);
1087             fjz0             = _mm_add_ps(fjz0,tz);
1088
1089             }
1090
1091             /**************************
1092              * CALCULATE INTERACTIONS *
1093              **************************/
1094
1095             if (gmx_mm_any_lt(rsq30,rcutoff2))
1096             {
1097
1098             /* Compute parameters for interactions between i and j atoms */
1099             qq30             = _mm_mul_ps(iq3,jq0);
1100
1101             /* REACTION-FIELD ELECTROSTATICS */
1102             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1103
1104             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1105
1106             fscal            = felec;
1107
1108             fscal            = _mm_and_ps(fscal,cutoff_mask);
1109
1110             /* Calculate temporary vectorial force */
1111             tx               = _mm_mul_ps(fscal,dx30);
1112             ty               = _mm_mul_ps(fscal,dy30);
1113             tz               = _mm_mul_ps(fscal,dz30);
1114
1115             /* Update vectorial force */
1116             fix3             = _mm_add_ps(fix3,tx);
1117             fiy3             = _mm_add_ps(fiy3,ty);
1118             fiz3             = _mm_add_ps(fiz3,tz);
1119
1120             fjx0             = _mm_add_ps(fjx0,tx);
1121             fjy0             = _mm_add_ps(fjy0,ty);
1122             fjz0             = _mm_add_ps(fjz0,tz);
1123
1124             }
1125
1126             fjptrA             = f+j_coord_offsetA;
1127             fjptrB             = f+j_coord_offsetB;
1128             fjptrC             = f+j_coord_offsetC;
1129             fjptrD             = f+j_coord_offsetD;
1130
1131             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1132
1133             /* Inner loop uses 138 flops */
1134         }
1135
1136         if(jidx<j_index_end)
1137         {
1138
1139             /* Get j neighbor index, and coordinate index */
1140             jnrlistA         = jjnr[jidx];
1141             jnrlistB         = jjnr[jidx+1];
1142             jnrlistC         = jjnr[jidx+2];
1143             jnrlistD         = jjnr[jidx+3];
1144             /* Sign of each element will be negative for non-real atoms.
1145              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1146              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1147              */
1148             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1149             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1150             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1151             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1152             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1153             j_coord_offsetA  = DIM*jnrA;
1154             j_coord_offsetB  = DIM*jnrB;
1155             j_coord_offsetC  = DIM*jnrC;
1156             j_coord_offsetD  = DIM*jnrD;
1157
1158             /* load j atom coordinates */
1159             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1160                                               x+j_coord_offsetC,x+j_coord_offsetD,
1161                                               &jx0,&jy0,&jz0);
1162
1163             /* Calculate displacement vector */
1164             dx00             = _mm_sub_ps(ix0,jx0);
1165             dy00             = _mm_sub_ps(iy0,jy0);
1166             dz00             = _mm_sub_ps(iz0,jz0);
1167             dx10             = _mm_sub_ps(ix1,jx0);
1168             dy10             = _mm_sub_ps(iy1,jy0);
1169             dz10             = _mm_sub_ps(iz1,jz0);
1170             dx20             = _mm_sub_ps(ix2,jx0);
1171             dy20             = _mm_sub_ps(iy2,jy0);
1172             dz20             = _mm_sub_ps(iz2,jz0);
1173             dx30             = _mm_sub_ps(ix3,jx0);
1174             dy30             = _mm_sub_ps(iy3,jy0);
1175             dz30             = _mm_sub_ps(iz3,jz0);
1176
1177             /* Calculate squared distance and things based on it */
1178             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1179             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1180             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1181             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1182
1183             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1184             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1185             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1186             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1187
1188             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1189             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1190             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1191
1192             /* Load parameters for j particles */
1193             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1194                                                               charge+jnrC+0,charge+jnrD+0);
1195             vdwjidx0A        = 2*vdwtype[jnrA+0];
1196             vdwjidx0B        = 2*vdwtype[jnrB+0];
1197             vdwjidx0C        = 2*vdwtype[jnrC+0];
1198             vdwjidx0D        = 2*vdwtype[jnrD+0];
1199
1200             fjx0             = _mm_setzero_ps();
1201             fjy0             = _mm_setzero_ps();
1202             fjz0             = _mm_setzero_ps();
1203
1204             /**************************
1205              * CALCULATE INTERACTIONS *
1206              **************************/
1207
1208             r00              = _mm_mul_ps(rsq00,rinv00);
1209             r00              = _mm_andnot_ps(dummy_mask,r00);
1210
1211             /* Compute parameters for interactions between i and j atoms */
1212             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1213                                          vdwparam+vdwioffset0+vdwjidx0B,
1214                                          vdwparam+vdwioffset0+vdwjidx0C,
1215                                          vdwparam+vdwioffset0+vdwjidx0D,
1216                                          &c6_00,&c12_00);
1217
1218             /* Calculate table index by multiplying r with table scale and truncate to integer */
1219             rt               = _mm_mul_ps(r00,vftabscale);
1220             vfitab           = _mm_cvttps_epi32(rt);
1221             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1222             vfitab           = _mm_slli_epi32(vfitab,3);
1223
1224             /* CUBIC SPLINE TABLE DISPERSION */
1225             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1226             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1227             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1228             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1229             _MM_TRANSPOSE4_PS(Y,F,G,H);
1230             Heps             = _mm_mul_ps(vfeps,H);
1231             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1232             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1233             fvdw6            = _mm_mul_ps(c6_00,FF);
1234
1235             /* CUBIC SPLINE TABLE REPULSION */
1236             vfitab           = _mm_add_epi32(vfitab,ifour);
1237             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1238             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1239             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1240             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1241             _MM_TRANSPOSE4_PS(Y,F,G,H);
1242             Heps             = _mm_mul_ps(vfeps,H);
1243             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1244             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1245             fvdw12           = _mm_mul_ps(c12_00,FF);
1246             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1247
1248             fscal            = fvdw;
1249
1250             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1251
1252             /* Calculate temporary vectorial force */
1253             tx               = _mm_mul_ps(fscal,dx00);
1254             ty               = _mm_mul_ps(fscal,dy00);
1255             tz               = _mm_mul_ps(fscal,dz00);
1256
1257             /* Update vectorial force */
1258             fix0             = _mm_add_ps(fix0,tx);
1259             fiy0             = _mm_add_ps(fiy0,ty);
1260             fiz0             = _mm_add_ps(fiz0,tz);
1261
1262             fjx0             = _mm_add_ps(fjx0,tx);
1263             fjy0             = _mm_add_ps(fjy0,ty);
1264             fjz0             = _mm_add_ps(fjz0,tz);
1265
1266             /**************************
1267              * CALCULATE INTERACTIONS *
1268              **************************/
1269
1270             if (gmx_mm_any_lt(rsq10,rcutoff2))
1271             {
1272
1273             /* Compute parameters for interactions between i and j atoms */
1274             qq10             = _mm_mul_ps(iq1,jq0);
1275
1276             /* REACTION-FIELD ELECTROSTATICS */
1277             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1278
1279             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1280
1281             fscal            = felec;
1282
1283             fscal            = _mm_and_ps(fscal,cutoff_mask);
1284
1285             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1286
1287             /* Calculate temporary vectorial force */
1288             tx               = _mm_mul_ps(fscal,dx10);
1289             ty               = _mm_mul_ps(fscal,dy10);
1290             tz               = _mm_mul_ps(fscal,dz10);
1291
1292             /* Update vectorial force */
1293             fix1             = _mm_add_ps(fix1,tx);
1294             fiy1             = _mm_add_ps(fiy1,ty);
1295             fiz1             = _mm_add_ps(fiz1,tz);
1296
1297             fjx0             = _mm_add_ps(fjx0,tx);
1298             fjy0             = _mm_add_ps(fjy0,ty);
1299             fjz0             = _mm_add_ps(fjz0,tz);
1300
1301             }
1302
1303             /**************************
1304              * CALCULATE INTERACTIONS *
1305              **************************/
1306
1307             if (gmx_mm_any_lt(rsq20,rcutoff2))
1308             {
1309
1310             /* Compute parameters for interactions between i and j atoms */
1311             qq20             = _mm_mul_ps(iq2,jq0);
1312
1313             /* REACTION-FIELD ELECTROSTATICS */
1314             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1315
1316             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1317
1318             fscal            = felec;
1319
1320             fscal            = _mm_and_ps(fscal,cutoff_mask);
1321
1322             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1323
1324             /* Calculate temporary vectorial force */
1325             tx               = _mm_mul_ps(fscal,dx20);
1326             ty               = _mm_mul_ps(fscal,dy20);
1327             tz               = _mm_mul_ps(fscal,dz20);
1328
1329             /* Update vectorial force */
1330             fix2             = _mm_add_ps(fix2,tx);
1331             fiy2             = _mm_add_ps(fiy2,ty);
1332             fiz2             = _mm_add_ps(fiz2,tz);
1333
1334             fjx0             = _mm_add_ps(fjx0,tx);
1335             fjy0             = _mm_add_ps(fjy0,ty);
1336             fjz0             = _mm_add_ps(fjz0,tz);
1337
1338             }
1339
1340             /**************************
1341              * CALCULATE INTERACTIONS *
1342              **************************/
1343
1344             if (gmx_mm_any_lt(rsq30,rcutoff2))
1345             {
1346
1347             /* Compute parameters for interactions between i and j atoms */
1348             qq30             = _mm_mul_ps(iq3,jq0);
1349
1350             /* REACTION-FIELD ELECTROSTATICS */
1351             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1352
1353             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1354
1355             fscal            = felec;
1356
1357             fscal            = _mm_and_ps(fscal,cutoff_mask);
1358
1359             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1360
1361             /* Calculate temporary vectorial force */
1362             tx               = _mm_mul_ps(fscal,dx30);
1363             ty               = _mm_mul_ps(fscal,dy30);
1364             tz               = _mm_mul_ps(fscal,dz30);
1365
1366             /* Update vectorial force */
1367             fix3             = _mm_add_ps(fix3,tx);
1368             fiy3             = _mm_add_ps(fiy3,ty);
1369             fiz3             = _mm_add_ps(fiz3,tz);
1370
1371             fjx0             = _mm_add_ps(fjx0,tx);
1372             fjy0             = _mm_add_ps(fjy0,ty);
1373             fjz0             = _mm_add_ps(fjz0,tz);
1374
1375             }
1376
1377             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1378             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1379             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1380             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1381
1382             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1383
1384             /* Inner loop uses 139 flops */
1385         }
1386
1387         /* End of innermost loop */
1388
1389         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1390                                               f+i_coord_offset,fshift+i_shift_offset);
1391
1392         /* Increment number of inner iterations */
1393         inneriter                  += j_index_end - j_index_start;
1394
1395         /* Outer loop uses 24 flops */
1396     }
1397
1398     /* Increment number of outer iterations */
1399     outeriter        += nri;
1400
1401     /* Update outer/inner flops */
1402
1403     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*139);
1404 }