src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEw_VdwCSTab_GeomW4P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse2_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             shX,shY,shZ,rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  75     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  87     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  88     __m128i          vfitab;
  89     __m128i          ifour       = _mm_set1_epi32(4);
  90     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  91     real             *vftab;
  92     __m128i          ewitab;
  93     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  94     real             *ewtab;
  95     __m128           dummy_mask,cutoff_mask;
  96     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  97     __m128           one     = _mm_set1_ps(1.0);
  98     __m128           two     = _mm_set1_ps(2.0);
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = _mm_set1_ps(fr->epsfac);
 111     charge           = mdatoms->chargeA;
 112     nvdwtype         = fr->ntype;
 113     vdwparam         = fr->nbfp;
 114     vdwtype          = mdatoms->typeA;
 115
 116     vftab            = kernel_data->table_vdw->data;
 117     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 118
 119     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 120     ewtab            = fr->ic->tabq_coul_FDV0;
 121     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 122     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 127     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 128     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = jnrC = jnrD = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135     j_coord_offsetC = 0;
 136     j_coord_offsetD = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     /* Start outer loop over neighborlists */
 142     for(iidx=0; iidx<nri; iidx++)
 143     {
 144         /* Load shift vector for this list */
 145         i_shift_offset   = DIM*shiftidx[iidx];
 146         shX              = shiftvec[i_shift_offset+XX];
 147         shY              = shiftvec[i_shift_offset+YY];
 148         shZ              = shiftvec[i_shift_offset+ZZ];
 149
 150         /* Load limits for loop over neighbors */
 151         j_index_start    = jindex[iidx];
 152         j_index_end      = jindex[iidx+1];
 153
 154         /* Get outer coordinate index */
 155         inr              = iinr[iidx];
 156         i_coord_offset   = DIM*inr;
 157
 158         /* Load i particle coords and add shift vector */
 159         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 160         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 161         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 162         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 163         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 164         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 165         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 166         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 167         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 168         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
 169         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
 170         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
 171
 172         fix0             = _mm_setzero_ps();
 173         fiy0             = _mm_setzero_ps();
 174         fiz0             = _mm_setzero_ps();
 175         fix1             = _mm_setzero_ps();
 176         fiy1             = _mm_setzero_ps();
 177         fiz1             = _mm_setzero_ps();
 178         fix2             = _mm_setzero_ps();
 179         fiy2             = _mm_setzero_ps();
 180         fiz2             = _mm_setzero_ps();
 181         fix3             = _mm_setzero_ps();
 182         fiy3             = _mm_setzero_ps();
 183         fiz3             = _mm_setzero_ps();
 184
 185         /* Reset potential sums */
 186         velecsum         = _mm_setzero_ps();
 187         vvdwsum          = _mm_setzero_ps();
 188
 189         /* Start inner kernel loop */
 190         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 191         {
 192
 193             /* Get j neighbor index, and coordinate index */
 194             jnrA             = jjnr[jidx];
 195             jnrB             = jjnr[jidx+1];
 196             jnrC             = jjnr[jidx+2];
 197             jnrD             = jjnr[jidx+3];
 198
 199             j_coord_offsetA  = DIM*jnrA;
 200             j_coord_offsetB  = DIM*jnrB;
 201             j_coord_offsetC  = DIM*jnrC;
 202             j_coord_offsetD  = DIM*jnrD;
 203
 204             /* load j atom coordinates */
 205             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 206                                               x+j_coord_offsetC,x+j_coord_offsetD,
 207                                               &jx0,&jy0,&jz0);
 208
 209             /* Calculate displacement vector */
 210             dx00             = _mm_sub_ps(ix0,jx0);
 211             dy00             = _mm_sub_ps(iy0,jy0);
 212             dz00             = _mm_sub_ps(iz0,jz0);
 213             dx10             = _mm_sub_ps(ix1,jx0);
 214             dy10             = _mm_sub_ps(iy1,jy0);
 215             dz10             = _mm_sub_ps(iz1,jz0);
 216             dx20             = _mm_sub_ps(ix2,jx0);
 217             dy20             = _mm_sub_ps(iy2,jy0);
 218             dz20             = _mm_sub_ps(iz2,jz0);
 219             dx30             = _mm_sub_ps(ix3,jx0);
 220             dy30             = _mm_sub_ps(iy3,jy0);
 221             dz30             = _mm_sub_ps(iz3,jz0);
 222
 223             /* Calculate squared distance and things based on it */
 224             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 225             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 226             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 227             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 228
 229             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 230             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 231             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 232             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 233
 234             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 235             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 236             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 237
 238             /* Load parameters for j particles */
 239             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 240                                                               charge+jnrC+0,charge+jnrD+0);
 241             vdwjidx0A        = 2*vdwtype[jnrA+0];
 242             vdwjidx0B        = 2*vdwtype[jnrB+0];
 243             vdwjidx0C        = 2*vdwtype[jnrC+0];
 244             vdwjidx0D        = 2*vdwtype[jnrD+0];
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             r00              = _mm_mul_ps(rsq00,rinv00);
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 254                                          vdwparam+vdwioffset0+vdwjidx0B,
 255                                          vdwparam+vdwioffset0+vdwjidx0C,
 256                                          vdwparam+vdwioffset0+vdwjidx0D,
 257                                          &c6_00,&c12_00);
 258
 259             /* Calculate table index by multiplying r with table scale and truncate to integer */
 260             rt               = _mm_mul_ps(r00,vftabscale);
 261             vfitab           = _mm_cvttps_epi32(rt);
 262             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 263             vfitab           = _mm_slli_epi32(vfitab,3);
 264
 265             /* CUBIC SPLINE TABLE DISPERSION */
 266             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 267             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 268             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 269             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 270             _MM_TRANSPOSE4_PS(Y,F,G,H);
 271             Heps             = _mm_mul_ps(vfeps,H);
 272             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 273             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 274             vvdw6            = _mm_mul_ps(c6_00,VV);
 275             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 276             fvdw6            = _mm_mul_ps(c6_00,FF);
 277
 278             /* CUBIC SPLINE TABLE REPULSION */
 279             vfitab           = _mm_add_epi32(vfitab,ifour);
 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             vvdw12           = _mm_mul_ps(c12_00,VV);
 289             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 290             fvdw12           = _mm_mul_ps(c12_00,FF);
 291             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 292             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 293
 294             /* Update potential sum for this i atom from the interaction with this j atom. */
 295             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 296
 297             fscal            = fvdw;
 298
 299             /* Calculate temporary vectorial force */
 300             tx               = _mm_mul_ps(fscal,dx00);
 301             ty               = _mm_mul_ps(fscal,dy00);
 302             tz               = _mm_mul_ps(fscal,dz00);
 303
 304             /* Update vectorial force */
 305             fix0             = _mm_add_ps(fix0,tx);
 306             fiy0             = _mm_add_ps(fiy0,ty);
 307             fiz0             = _mm_add_ps(fiz0,tz);
 308
 309             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 310                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 311                                                    tx,ty,tz);
 312
 313             /**************************
 314              * CALCULATE INTERACTIONS *
 315              **************************/
 316
 317             r10              = _mm_mul_ps(rsq10,rinv10);
 318
 319             /* Compute parameters for interactions between i and j atoms */
 320             qq10             = _mm_mul_ps(iq1,jq0);
 321
 322             /* EWALD ELECTROSTATICS */
 323
 324             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 325             ewrt             = _mm_mul_ps(r10,ewtabscale);
 326             ewitab           = _mm_cvttps_epi32(ewrt);
 327             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 328             ewitab           = _mm_slli_epi32(ewitab,2);
 329             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 330             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 331             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 332             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 333             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 334             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 335             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 336             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 337             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 338
 339             /* Update potential sum for this i atom from the interaction with this j atom. */
 340             velecsum         = _mm_add_ps(velecsum,velec);
 341
 342             fscal            = felec;
 343
 344             /* Calculate temporary vectorial force */
 345             tx               = _mm_mul_ps(fscal,dx10);
 346             ty               = _mm_mul_ps(fscal,dy10);
 347             tz               = _mm_mul_ps(fscal,dz10);
 348
 349             /* Update vectorial force */
 350             fix1             = _mm_add_ps(fix1,tx);
 351             fiy1             = _mm_add_ps(fiy1,ty);
 352             fiz1             = _mm_add_ps(fiz1,tz);
 353
 354             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 355                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 356                                                    tx,ty,tz);
 357
 358             /**************************
 359              * CALCULATE INTERACTIONS *
 360              **************************/
 361
 362             r20              = _mm_mul_ps(rsq20,rinv20);
 363
 364             /* Compute parameters for interactions between i and j atoms */
 365             qq20             = _mm_mul_ps(iq2,jq0);
 366
 367             /* EWALD ELECTROSTATICS */
 368
 369             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 370             ewrt             = _mm_mul_ps(r20,ewtabscale);
 371             ewitab           = _mm_cvttps_epi32(ewrt);
 372             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 373             ewitab           = _mm_slli_epi32(ewitab,2);
 374             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 375             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 376             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 377             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 378             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 379             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 380             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 381             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 382             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 383
 384             /* Update potential sum for this i atom from the interaction with this j atom. */
 385             velecsum         = _mm_add_ps(velecsum,velec);
 386
 387             fscal            = felec;
 388
 389             /* Calculate temporary vectorial force */
 390             tx               = _mm_mul_ps(fscal,dx20);
 391             ty               = _mm_mul_ps(fscal,dy20);
 392             tz               = _mm_mul_ps(fscal,dz20);
 393
 394             /* Update vectorial force */
 395             fix2             = _mm_add_ps(fix2,tx);
 396             fiy2             = _mm_add_ps(fiy2,ty);
 397             fiz2             = _mm_add_ps(fiz2,tz);
 398
 399             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 400                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 401                                                    tx,ty,tz);
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             r30              = _mm_mul_ps(rsq30,rinv30);
 408
 409             /* Compute parameters for interactions between i and j atoms */
 410             qq30             = _mm_mul_ps(iq3,jq0);
 411
 412             /* EWALD ELECTROSTATICS */
 413
 414             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 415             ewrt             = _mm_mul_ps(r30,ewtabscale);
 416             ewitab           = _mm_cvttps_epi32(ewrt);
 417             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 418             ewitab           = _mm_slli_epi32(ewitab,2);
 419             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 420             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 421             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 422             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 423             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 424             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 425             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 426             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 427             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 428
 429             /* Update potential sum for this i atom from the interaction with this j atom. */
 430             velecsum         = _mm_add_ps(velecsum,velec);
 431
 432             fscal            = felec;
 433
 434             /* Calculate temporary vectorial force */
 435             tx               = _mm_mul_ps(fscal,dx30);
 436             ty               = _mm_mul_ps(fscal,dy30);
 437             tz               = _mm_mul_ps(fscal,dz30);
 438
 439             /* Update vectorial force */
 440             fix3             = _mm_add_ps(fix3,tx);
 441             fiy3             = _mm_add_ps(fiy3,ty);
 442             fiz3             = _mm_add_ps(fiz3,tz);
 443
 444             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 445                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 446                                                    tx,ty,tz);
 447
 448             /* Inner loop uses 179 flops */
 449         }
 450
 451         if(jidx<j_index_end)
 452         {
 453
 454             /* Get j neighbor index, and coordinate index */
 455             jnrA             = jjnr[jidx];
 456             jnrB             = jjnr[jidx+1];
 457             jnrC             = jjnr[jidx+2];
 458             jnrD             = jjnr[jidx+3];
 459
 460             /* Sign of each element will be negative for non-real atoms.
 461              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 462              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 463              */
 464             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 465             jnrA       = (jnrA>=0) ? jnrA : 0;
 466             jnrB       = (jnrB>=0) ? jnrB : 0;
 467             jnrC       = (jnrC>=0) ? jnrC : 0;
 468             jnrD       = (jnrD>=0) ? jnrD : 0;
 469
 470             j_coord_offsetA  = DIM*jnrA;
 471             j_coord_offsetB  = DIM*jnrB;
 472             j_coord_offsetC  = DIM*jnrC;
 473             j_coord_offsetD  = DIM*jnrD;
 474
 475             /* load j atom coordinates */
 476             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 477                                               x+j_coord_offsetC,x+j_coord_offsetD,
 478                                               &jx0,&jy0,&jz0);
 479
 480             /* Calculate displacement vector */
 481             dx00             = _mm_sub_ps(ix0,jx0);
 482             dy00             = _mm_sub_ps(iy0,jy0);
 483             dz00             = _mm_sub_ps(iz0,jz0);
 484             dx10             = _mm_sub_ps(ix1,jx0);
 485             dy10             = _mm_sub_ps(iy1,jy0);
 486             dz10             = _mm_sub_ps(iz1,jz0);
 487             dx20             = _mm_sub_ps(ix2,jx0);
 488             dy20             = _mm_sub_ps(iy2,jy0);
 489             dz20             = _mm_sub_ps(iz2,jz0);
 490             dx30             = _mm_sub_ps(ix3,jx0);
 491             dy30             = _mm_sub_ps(iy3,jy0);
 492             dz30             = _mm_sub_ps(iz3,jz0);
 493
 494             /* Calculate squared distance and things based on it */
 495             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 496             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 497             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 498             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 499
 500             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 501             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 502             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 503             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 504
 505             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 506             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 507             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 508
 509             /* Load parameters for j particles */
 510             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 511                                                               charge+jnrC+0,charge+jnrD+0);
 512             vdwjidx0A        = 2*vdwtype[jnrA+0];
 513             vdwjidx0B        = 2*vdwtype[jnrB+0];
 514             vdwjidx0C        = 2*vdwtype[jnrC+0];
 515             vdwjidx0D        = 2*vdwtype[jnrD+0];
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             r00              = _mm_mul_ps(rsq00,rinv00);
 522             r00              = _mm_andnot_ps(dummy_mask,r00);
 523
 524             /* Compute parameters for interactions between i and j atoms */
 525             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 526                                          vdwparam+vdwioffset0+vdwjidx0B,
 527                                          vdwparam+vdwioffset0+vdwjidx0C,
 528                                          vdwparam+vdwioffset0+vdwjidx0D,
 529                                          &c6_00,&c12_00);
 530
 531             /* Calculate table index by multiplying r with table scale and truncate to integer */
 532             rt               = _mm_mul_ps(r00,vftabscale);
 533             vfitab           = _mm_cvttps_epi32(rt);
 534             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 535             vfitab           = _mm_slli_epi32(vfitab,3);
 536
 537             /* CUBIC SPLINE TABLE DISPERSION */
 538             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 539             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 540             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 541             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 542             _MM_TRANSPOSE4_PS(Y,F,G,H);
 543             Heps             = _mm_mul_ps(vfeps,H);
 544             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 545             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 546             vvdw6            = _mm_mul_ps(c6_00,VV);
 547             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 548             fvdw6            = _mm_mul_ps(c6_00,FF);
 549
 550             /* CUBIC SPLINE TABLE REPULSION */
 551             vfitab           = _mm_add_epi32(vfitab,ifour);
 552             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 553             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 554             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 555             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 556             _MM_TRANSPOSE4_PS(Y,F,G,H);
 557             Heps             = _mm_mul_ps(vfeps,H);
 558             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 559             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 560             vvdw12           = _mm_mul_ps(c12_00,VV);
 561             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 562             fvdw12           = _mm_mul_ps(c12_00,FF);
 563             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 564             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 565
 566             /* Update potential sum for this i atom from the interaction with this j atom. */
 567             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 568             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 569
 570             fscal            = fvdw;
 571
 572             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 573
 574             /* Calculate temporary vectorial force */
 575             tx               = _mm_mul_ps(fscal,dx00);
 576             ty               = _mm_mul_ps(fscal,dy00);
 577             tz               = _mm_mul_ps(fscal,dz00);
 578
 579             /* Update vectorial force */
 580             fix0             = _mm_add_ps(fix0,tx);
 581             fiy0             = _mm_add_ps(fiy0,ty);
 582             fiz0             = _mm_add_ps(fiz0,tz);
 583
 584             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 585                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 586                                                    tx,ty,tz);
 587
 588             /**************************
 589              * CALCULATE INTERACTIONS *
 590              **************************/
 591
 592             r10              = _mm_mul_ps(rsq10,rinv10);
 593             r10              = _mm_andnot_ps(dummy_mask,r10);
 594
 595             /* Compute parameters for interactions between i and j atoms */
 596             qq10             = _mm_mul_ps(iq1,jq0);
 597
 598             /* EWALD ELECTROSTATICS */
 599
 600             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 601             ewrt             = _mm_mul_ps(r10,ewtabscale);
 602             ewitab           = _mm_cvttps_epi32(ewrt);
 603             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 604             ewitab           = _mm_slli_epi32(ewitab,2);
 605             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 606             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 607             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 608             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 609             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 610             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 611             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 612             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 613             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 614
 615             /* Update potential sum for this i atom from the interaction with this j atom. */
 616             velec            = _mm_andnot_ps(dummy_mask,velec);
 617             velecsum         = _mm_add_ps(velecsum,velec);
 618
 619             fscal            = felec;
 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             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 634                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 635                                                    tx,ty,tz);
 636
 637             /**************************
 638              * CALCULATE INTERACTIONS *
 639              **************************/
 640
 641             r20              = _mm_mul_ps(rsq20,rinv20);
 642             r20              = _mm_andnot_ps(dummy_mask,r20);
 643
 644             /* Compute parameters for interactions between i and j atoms */
 645             qq20             = _mm_mul_ps(iq2,jq0);
 646
 647             /* EWALD ELECTROSTATICS */
 648
 649             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 650             ewrt             = _mm_mul_ps(r20,ewtabscale);
 651             ewitab           = _mm_cvttps_epi32(ewrt);
 652             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 653             ewitab           = _mm_slli_epi32(ewitab,2);
 654             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 655             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 656             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 657             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 658             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 659             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 660             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 661             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 662             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 663
 664             /* Update potential sum for this i atom from the interaction with this j atom. */
 665             velec            = _mm_andnot_ps(dummy_mask,velec);
 666             velecsum         = _mm_add_ps(velecsum,velec);
 667
 668             fscal            = felec;
 669
 670             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 671
 672             /* Calculate temporary vectorial force */
 673             tx               = _mm_mul_ps(fscal,dx20);
 674             ty               = _mm_mul_ps(fscal,dy20);
 675             tz               = _mm_mul_ps(fscal,dz20);
 676
 677             /* Update vectorial force */
 678             fix2             = _mm_add_ps(fix2,tx);
 679             fiy2             = _mm_add_ps(fiy2,ty);
 680             fiz2             = _mm_add_ps(fiz2,tz);
 681
 682             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 683                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 684                                                    tx,ty,tz);
 685
 686             /**************************
 687              * CALCULATE INTERACTIONS *
 688              **************************/
 689
 690             r30              = _mm_mul_ps(rsq30,rinv30);
 691             r30              = _mm_andnot_ps(dummy_mask,r30);
 692
 693             /* Compute parameters for interactions between i and j atoms */
 694             qq30             = _mm_mul_ps(iq3,jq0);
 695
 696             /* EWALD ELECTROSTATICS */
 697
 698             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 699             ewrt             = _mm_mul_ps(r30,ewtabscale);
 700             ewitab           = _mm_cvttps_epi32(ewrt);
 701             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 702             ewitab           = _mm_slli_epi32(ewitab,2);
 703             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 704             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 705             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 706             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 707             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 708             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 709             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 710             velec            = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
 711             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
 712
 713             /* Update potential sum for this i atom from the interaction with this j atom. */
 714             velec            = _mm_andnot_ps(dummy_mask,velec);
 715             velecsum         = _mm_add_ps(velecsum,velec);
 716
 717             fscal            = felec;
 718
 719             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 720
 721             /* Calculate temporary vectorial force */
 722             tx               = _mm_mul_ps(fscal,dx30);
 723             ty               = _mm_mul_ps(fscal,dy30);
 724             tz               = _mm_mul_ps(fscal,dz30);
 725
 726             /* Update vectorial force */
 727             fix3             = _mm_add_ps(fix3,tx);
 728             fiy3             = _mm_add_ps(fiy3,ty);
 729             fiz3             = _mm_add_ps(fiz3,tz);
 730
 731             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 732                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 733                                                    tx,ty,tz);
 734
 735             /* Inner loop uses 183 flops */
 736         }
 737
 738         /* End of innermost loop */
 739
 740         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 741                                               f+i_coord_offset,fshift+i_shift_offset);
 742
 743         ggid                        = gid[iidx];
 744         /* Update potential energies */
 745         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 746         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 747
 748         /* Increment number of inner iterations */
 749         inneriter                  += j_index_end - j_index_start;
 750
 751         /* Outer loop uses 38 flops */
 752     }
 753
 754     /* Increment number of outer iterations */
 755     outeriter        += nri;
 756
 757     /* Update outer/inner flops */
 758
 759     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*38 + inneriter*183);
 760 }
 761 /*
 762  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse2_single
 763  * Electrostatics interaction: Ewald
 764  * VdW interaction:            CubicSplineTable
 765  * Geometry:                   Water4-Particle
 766  * Calculate force/pot:        Force
 767  */
 768 void
 769 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse2_single
 770                     (t_nblist * gmx_restrict                nlist,
 771                      rvec * gmx_restrict                    xx,
 772                      rvec * gmx_restrict                    ff,
 773                      t_forcerec * gmx_restrict              fr,
 774                      t_mdatoms * gmx_restrict               mdatoms,
 775                      nb_kernel_data_t * gmx_restrict        kernel_data,
 776                      t_nrnb * gmx_restrict                  nrnb)
 777 {
 778     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 779      * just 0 for non-waters.
 780      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 781      * jnr indices corresponding to data put in the four positions in the SIMD register.
 782      */
 783     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 784     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 785     int              jnrA,jnrB,jnrC,jnrD;
 786     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 787     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 788     real             shX,shY,shZ,rcutoff_scalar;
 789     real             *shiftvec,*fshift,*x,*f;
 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     __m128i          ewitab;
 818     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 819     real             *ewtab;
 820     __m128           dummy_mask,cutoff_mask;
 821     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 822     __m128           one     = _mm_set1_ps(1.0);
 823     __m128           two     = _mm_set1_ps(2.0);
 824     x                = xx[0];
 825     f                = ff[0];
 826
 827     nri              = nlist->nri;
 828     iinr             = nlist->iinr;
 829     jindex           = nlist->jindex;
 830     jjnr             = nlist->jjnr;
 831     shiftidx         = nlist->shift;
 832     gid              = nlist->gid;
 833     shiftvec         = fr->shift_vec[0];
 834     fshift           = fr->fshift[0];
 835     facel            = _mm_set1_ps(fr->epsfac);
 836     charge           = mdatoms->chargeA;
 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     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 845     ewtab            = fr->ic->tabq_coul_F;
 846     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 847     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 848
 849     /* Setup water-specific parameters */
 850     inr              = nlist->iinr[0];
 851     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 852     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 853     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 854     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 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     /* Start outer loop over neighborlists */
 867     for(iidx=0; iidx<nri; iidx++)
 868     {
 869         /* Load shift vector for this list */
 870         i_shift_offset   = DIM*shiftidx[iidx];
 871         shX              = shiftvec[i_shift_offset+XX];
 872         shY              = shiftvec[i_shift_offset+YY];
 873         shZ              = shiftvec[i_shift_offset+ZZ];
 874
 875         /* Load limits for loop over neighbors */
 876         j_index_start    = jindex[iidx];
 877         j_index_end      = jindex[iidx+1];
 878
 879         /* Get outer coordinate index */
 880         inr              = iinr[iidx];
 881         i_coord_offset   = DIM*inr;
 882
 883         /* Load i particle coords and add shift vector */
 884         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 885         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 886         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 887         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 888         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 889         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 890         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 891         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 892         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 893         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
 894         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
 895         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
 896
 897         fix0             = _mm_setzero_ps();
 898         fiy0             = _mm_setzero_ps();
 899         fiz0             = _mm_setzero_ps();
 900         fix1             = _mm_setzero_ps();
 901         fiy1             = _mm_setzero_ps();
 902         fiz1             = _mm_setzero_ps();
 903         fix2             = _mm_setzero_ps();
 904         fiy2             = _mm_setzero_ps();
 905         fiz2             = _mm_setzero_ps();
 906         fix3             = _mm_setzero_ps();
 907         fiy3             = _mm_setzero_ps();
 908         fiz3             = _mm_setzero_ps();
 909
 910         /* Start inner kernel loop */
 911         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 912         {
 913
 914             /* Get j neighbor index, and coordinate index */
 915             jnrA             = jjnr[jidx];
 916             jnrB             = jjnr[jidx+1];
 917             jnrC             = jjnr[jidx+2];
 918             jnrD             = jjnr[jidx+3];
 919
 920             j_coord_offsetA  = DIM*jnrA;
 921             j_coord_offsetB  = DIM*jnrB;
 922             j_coord_offsetC  = DIM*jnrC;
 923             j_coord_offsetD  = DIM*jnrD;
 924
 925             /* load j atom coordinates */
 926             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 927                                               x+j_coord_offsetC,x+j_coord_offsetD,
 928                                               &jx0,&jy0,&jz0);
 929
 930             /* Calculate displacement vector */
 931             dx00             = _mm_sub_ps(ix0,jx0);
 932             dy00             = _mm_sub_ps(iy0,jy0);
 933             dz00             = _mm_sub_ps(iz0,jz0);
 934             dx10             = _mm_sub_ps(ix1,jx0);
 935             dy10             = _mm_sub_ps(iy1,jy0);
 936             dz10             = _mm_sub_ps(iz1,jz0);
 937             dx20             = _mm_sub_ps(ix2,jx0);
 938             dy20             = _mm_sub_ps(iy2,jy0);
 939             dz20             = _mm_sub_ps(iz2,jz0);
 940             dx30             = _mm_sub_ps(ix3,jx0);
 941             dy30             = _mm_sub_ps(iy3,jy0);
 942             dz30             = _mm_sub_ps(iz3,jz0);
 943
 944             /* Calculate squared distance and things based on it */
 945             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 946             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 947             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 948             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 949
 950             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 951             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 952             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 953             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 954
 955             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 956             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 957             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 958
 959             /* Load parameters for j particles */
 960             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 961                                                               charge+jnrC+0,charge+jnrD+0);
 962             vdwjidx0A        = 2*vdwtype[jnrA+0];
 963             vdwjidx0B        = 2*vdwtype[jnrB+0];
 964             vdwjidx0C        = 2*vdwtype[jnrC+0];
 965             vdwjidx0D        = 2*vdwtype[jnrD+0];
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             r00              = _mm_mul_ps(rsq00,rinv00);
 972
 973             /* Compute parameters for interactions between i and j atoms */
 974             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 975                                          vdwparam+vdwioffset0+vdwjidx0B,
 976                                          vdwparam+vdwioffset0+vdwjidx0C,
 977                                          vdwparam+vdwioffset0+vdwjidx0D,
 978                                          &c6_00,&c12_00);
 979
 980             /* Calculate table index by multiplying r with table scale and truncate to integer */
 981             rt               = _mm_mul_ps(r00,vftabscale);
 982             vfitab           = _mm_cvttps_epi32(rt);
 983             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 984             vfitab           = _mm_slli_epi32(vfitab,3);
 985
 986             /* CUBIC SPLINE TABLE DISPERSION */
 987             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 988             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 989             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 990             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 991             _MM_TRANSPOSE4_PS(Y,F,G,H);
 992             Heps             = _mm_mul_ps(vfeps,H);
 993             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 994             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 995             fvdw6            = _mm_mul_ps(c6_00,FF);
 996
 997             /* CUBIC SPLINE TABLE REPULSION */
 998             vfitab           = _mm_add_epi32(vfitab,ifour);
 999             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1000             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1001             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1002             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1003             _MM_TRANSPOSE4_PS(Y,F,G,H);
1004             Heps             = _mm_mul_ps(vfeps,H);
1005             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1006             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1007             fvdw12           = _mm_mul_ps(c12_00,FF);
1008             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1009
1010             fscal            = fvdw;
1011
1012             /* Calculate temporary vectorial force */
1013             tx               = _mm_mul_ps(fscal,dx00);
1014             ty               = _mm_mul_ps(fscal,dy00);
1015             tz               = _mm_mul_ps(fscal,dz00);
1016
1017             /* Update vectorial force */
1018             fix0             = _mm_add_ps(fix0,tx);
1019             fiy0             = _mm_add_ps(fiy0,ty);
1020             fiz0             = _mm_add_ps(fiz0,tz);
1021
1022             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1023                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1024                                                    tx,ty,tz);
1025
1026             /**************************
1027              * CALCULATE INTERACTIONS *
1028              **************************/
1029
1030             r10              = _mm_mul_ps(rsq10,rinv10);
1031
1032             /* Compute parameters for interactions between i and j atoms */
1033             qq10             = _mm_mul_ps(iq1,jq0);
1034
1035             /* EWALD ELECTROSTATICS */
1036
1037             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1038             ewrt             = _mm_mul_ps(r10,ewtabscale);
1039             ewitab           = _mm_cvttps_epi32(ewrt);
1040             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1041             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1042                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1043                                          &ewtabF,&ewtabFn);
1044             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1045             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1046
1047             fscal            = felec;
1048
1049             /* Calculate temporary vectorial force */
1050             tx               = _mm_mul_ps(fscal,dx10);
1051             ty               = _mm_mul_ps(fscal,dy10);
1052             tz               = _mm_mul_ps(fscal,dz10);
1053
1054             /* Update vectorial force */
1055             fix1             = _mm_add_ps(fix1,tx);
1056             fiy1             = _mm_add_ps(fiy1,ty);
1057             fiz1             = _mm_add_ps(fiz1,tz);
1058
1059             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1060                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1061                                                    tx,ty,tz);
1062
1063             /**************************
1064              * CALCULATE INTERACTIONS *
1065              **************************/
1066
1067             r20              = _mm_mul_ps(rsq20,rinv20);
1068
1069             /* Compute parameters for interactions between i and j atoms */
1070             qq20             = _mm_mul_ps(iq2,jq0);
1071
1072             /* EWALD ELECTROSTATICS */
1073
1074             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1075             ewrt             = _mm_mul_ps(r20,ewtabscale);
1076             ewitab           = _mm_cvttps_epi32(ewrt);
1077             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1078             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1079                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1080                                          &ewtabF,&ewtabFn);
1081             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1082             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1083
1084             fscal            = felec;
1085
1086             /* Calculate temporary vectorial force */
1087             tx               = _mm_mul_ps(fscal,dx20);
1088             ty               = _mm_mul_ps(fscal,dy20);
1089             tz               = _mm_mul_ps(fscal,dz20);
1090
1091             /* Update vectorial force */
1092             fix2             = _mm_add_ps(fix2,tx);
1093             fiy2             = _mm_add_ps(fiy2,ty);
1094             fiz2             = _mm_add_ps(fiz2,tz);
1095
1096             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1097                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1098                                                    tx,ty,tz);
1099
1100             /**************************
1101              * CALCULATE INTERACTIONS *
1102              **************************/
1103
1104             r30              = _mm_mul_ps(rsq30,rinv30);
1105
1106             /* Compute parameters for interactions between i and j atoms */
1107             qq30             = _mm_mul_ps(iq3,jq0);
1108
1109             /* EWALD ELECTROSTATICS */
1110
1111             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1112             ewrt             = _mm_mul_ps(r30,ewtabscale);
1113             ewitab           = _mm_cvttps_epi32(ewrt);
1114             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1115             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1116                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1117                                          &ewtabF,&ewtabFn);
1118             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1119             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1120
1121             fscal            = felec;
1122
1123             /* Calculate temporary vectorial force */
1124             tx               = _mm_mul_ps(fscal,dx30);
1125             ty               = _mm_mul_ps(fscal,dy30);
1126             tz               = _mm_mul_ps(fscal,dz30);
1127
1128             /* Update vectorial force */
1129             fix3             = _mm_add_ps(fix3,tx);
1130             fiy3             = _mm_add_ps(fiy3,ty);
1131             fiz3             = _mm_add_ps(fiz3,tz);
1132
1133             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1134                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1135                                                    tx,ty,tz);
1136
1137             /* Inner loop uses 156 flops */
1138         }
1139
1140         if(jidx<j_index_end)
1141         {
1142
1143             /* Get j neighbor index, and coordinate index */
1144             jnrA             = jjnr[jidx];
1145             jnrB             = jjnr[jidx+1];
1146             jnrC             = jjnr[jidx+2];
1147             jnrD             = jjnr[jidx+3];
1148
1149             /* Sign of each element will be negative for non-real atoms.
1150              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1151              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1152              */
1153             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1154             jnrA       = (jnrA>=0) ? jnrA : 0;
1155             jnrB       = (jnrB>=0) ? jnrB : 0;
1156             jnrC       = (jnrC>=0) ? jnrC : 0;
1157             jnrD       = (jnrD>=0) ? jnrD : 0;
1158
1159             j_coord_offsetA  = DIM*jnrA;
1160             j_coord_offsetB  = DIM*jnrB;
1161             j_coord_offsetC  = DIM*jnrC;
1162             j_coord_offsetD  = DIM*jnrD;
1163
1164             /* load j atom coordinates */
1165             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1166                                               x+j_coord_offsetC,x+j_coord_offsetD,
1167                                               &jx0,&jy0,&jz0);
1168
1169             /* Calculate displacement vector */
1170             dx00             = _mm_sub_ps(ix0,jx0);
1171             dy00             = _mm_sub_ps(iy0,jy0);
1172             dz00             = _mm_sub_ps(iz0,jz0);
1173             dx10             = _mm_sub_ps(ix1,jx0);
1174             dy10             = _mm_sub_ps(iy1,jy0);
1175             dz10             = _mm_sub_ps(iz1,jz0);
1176             dx20             = _mm_sub_ps(ix2,jx0);
1177             dy20             = _mm_sub_ps(iy2,jy0);
1178             dz20             = _mm_sub_ps(iz2,jz0);
1179             dx30             = _mm_sub_ps(ix3,jx0);
1180             dy30             = _mm_sub_ps(iy3,jy0);
1181             dz30             = _mm_sub_ps(iz3,jz0);
1182
1183             /* Calculate squared distance and things based on it */
1184             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1185             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1186             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1187             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1188
1189             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1190             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1191             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1192             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1193
1194             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1195             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1196             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1197
1198             /* Load parameters for j particles */
1199             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1200                                                               charge+jnrC+0,charge+jnrD+0);
1201             vdwjidx0A        = 2*vdwtype[jnrA+0];
1202             vdwjidx0B        = 2*vdwtype[jnrB+0];
1203             vdwjidx0C        = 2*vdwtype[jnrC+0];
1204             vdwjidx0D        = 2*vdwtype[jnrD+0];
1205
1206             /**************************
1207              * CALCULATE INTERACTIONS *
1208              **************************/
1209
1210             r00              = _mm_mul_ps(rsq00,rinv00);
1211             r00              = _mm_andnot_ps(dummy_mask,r00);
1212
1213             /* Compute parameters for interactions between i and j atoms */
1214             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1215                                          vdwparam+vdwioffset0+vdwjidx0B,
1216                                          vdwparam+vdwioffset0+vdwjidx0C,
1217                                          vdwparam+vdwioffset0+vdwjidx0D,
1218                                          &c6_00,&c12_00);
1219
1220             /* Calculate table index by multiplying r with table scale and truncate to integer */
1221             rt               = _mm_mul_ps(r00,vftabscale);
1222             vfitab           = _mm_cvttps_epi32(rt);
1223             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1224             vfitab           = _mm_slli_epi32(vfitab,3);
1225
1226             /* CUBIC SPLINE TABLE DISPERSION */
1227             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1228             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1229             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1230             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1231             _MM_TRANSPOSE4_PS(Y,F,G,H);
1232             Heps             = _mm_mul_ps(vfeps,H);
1233             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1234             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1235             fvdw6            = _mm_mul_ps(c6_00,FF);
1236
1237             /* CUBIC SPLINE TABLE REPULSION */
1238             vfitab           = _mm_add_epi32(vfitab,ifour);
1239             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1240             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1241             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1242             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1243             _MM_TRANSPOSE4_PS(Y,F,G,H);
1244             Heps             = _mm_mul_ps(vfeps,H);
1245             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1246             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1247             fvdw12           = _mm_mul_ps(c12_00,FF);
1248             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1249
1250             fscal            = fvdw;
1251
1252             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1253
1254             /* Calculate temporary vectorial force */
1255             tx               = _mm_mul_ps(fscal,dx00);
1256             ty               = _mm_mul_ps(fscal,dy00);
1257             tz               = _mm_mul_ps(fscal,dz00);
1258
1259             /* Update vectorial force */
1260             fix0             = _mm_add_ps(fix0,tx);
1261             fiy0             = _mm_add_ps(fiy0,ty);
1262             fiz0             = _mm_add_ps(fiz0,tz);
1263
1264             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1265                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1266                                                    tx,ty,tz);
1267
1268             /**************************
1269              * CALCULATE INTERACTIONS *
1270              **************************/
1271
1272             r10              = _mm_mul_ps(rsq10,rinv10);
1273             r10              = _mm_andnot_ps(dummy_mask,r10);
1274
1275             /* Compute parameters for interactions between i and j atoms */
1276             qq10             = _mm_mul_ps(iq1,jq0);
1277
1278             /* EWALD ELECTROSTATICS */
1279
1280             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1281             ewrt             = _mm_mul_ps(r10,ewtabscale);
1282             ewitab           = _mm_cvttps_epi32(ewrt);
1283             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1284             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1285                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1286                                          &ewtabF,&ewtabFn);
1287             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1288             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1289
1290             fscal            = felec;
1291
1292             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1293
1294             /* Calculate temporary vectorial force */
1295             tx               = _mm_mul_ps(fscal,dx10);
1296             ty               = _mm_mul_ps(fscal,dy10);
1297             tz               = _mm_mul_ps(fscal,dz10);
1298
1299             /* Update vectorial force */
1300             fix1             = _mm_add_ps(fix1,tx);
1301             fiy1             = _mm_add_ps(fiy1,ty);
1302             fiz1             = _mm_add_ps(fiz1,tz);
1303
1304             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1305                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1306                                                    tx,ty,tz);
1307
1308             /**************************
1309              * CALCULATE INTERACTIONS *
1310              **************************/
1311
1312             r20              = _mm_mul_ps(rsq20,rinv20);
1313             r20              = _mm_andnot_ps(dummy_mask,r20);
1314
1315             /* Compute parameters for interactions between i and j atoms */
1316             qq20             = _mm_mul_ps(iq2,jq0);
1317
1318             /* EWALD ELECTROSTATICS */
1319
1320             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1321             ewrt             = _mm_mul_ps(r20,ewtabscale);
1322             ewitab           = _mm_cvttps_epi32(ewrt);
1323             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1324             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1325                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1326                                          &ewtabF,&ewtabFn);
1327             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1328             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1329
1330             fscal            = felec;
1331
1332             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1333
1334             /* Calculate temporary vectorial force */
1335             tx               = _mm_mul_ps(fscal,dx20);
1336             ty               = _mm_mul_ps(fscal,dy20);
1337             tz               = _mm_mul_ps(fscal,dz20);
1338
1339             /* Update vectorial force */
1340             fix2             = _mm_add_ps(fix2,tx);
1341             fiy2             = _mm_add_ps(fiy2,ty);
1342             fiz2             = _mm_add_ps(fiz2,tz);
1343
1344             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1345                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1346                                                    tx,ty,tz);
1347
1348             /**************************
1349              * CALCULATE INTERACTIONS *
1350              **************************/
1351
1352             r30              = _mm_mul_ps(rsq30,rinv30);
1353             r30              = _mm_andnot_ps(dummy_mask,r30);
1354
1355             /* Compute parameters for interactions between i and j atoms */
1356             qq30             = _mm_mul_ps(iq3,jq0);
1357
1358             /* EWALD ELECTROSTATICS */
1359
1360             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1361             ewrt             = _mm_mul_ps(r30,ewtabscale);
1362             ewitab           = _mm_cvttps_epi32(ewrt);
1363             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1364             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1365                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1366                                          &ewtabF,&ewtabFn);
1367             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1368             felec            = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1369
1370             fscal            = felec;
1371
1372             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1373
1374             /* Calculate temporary vectorial force */
1375             tx               = _mm_mul_ps(fscal,dx30);
1376             ty               = _mm_mul_ps(fscal,dy30);
1377             tz               = _mm_mul_ps(fscal,dz30);
1378
1379             /* Update vectorial force */
1380             fix3             = _mm_add_ps(fix3,tx);
1381             fiy3             = _mm_add_ps(fiy3,ty);
1382             fiz3             = _mm_add_ps(fiz3,tz);
1383
1384             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1385                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1386                                                    tx,ty,tz);
1387
1388             /* Inner loop uses 160 flops */
1389         }
1390
1391         /* End of innermost loop */
1392
1393         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1394                                               f+i_coord_offset,fshift+i_shift_offset);
1395
1396         /* Increment number of inner iterations */
1397         inneriter                  += j_index_end - j_index_start;
1398
1399         /* Outer loop uses 36 flops */
1400     }
1401
1402     /* Increment number of outer iterations */
1403     outeriter        += nri;
1404
1405     /* Update outer/inner flops */
1406
1407     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*36 + inneriter*160);
1408 }