src/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecGB_VdwCSTab_GeomP1P1_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_ElecGB_VdwCSTab_GeomP1P1_VF_sse2_single
  38  * Electrostatics interaction: GeneralizedBorn
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_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              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  69     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  70     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  71     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  72     real             *charge;
  73     __m128i          gbitab;
  74     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
  75     __m128           minushalf = _mm_set1_ps(-0.5);
  76     real             *invsqrta,*dvda,*gbtab;
  77     int              nvdwtype;
  78     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  79     int              *vdwtype;
  80     real             *vdwparam;
  81     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  82     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  83     __m128i          vfitab;
  84     __m128i          ifour       = _mm_set1_epi32(4);
  85     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  86     real             *vftab;
  87     __m128           dummy_mask,cutoff_mask;
  88     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  89     __m128           one     = _mm_set1_ps(1.0);
  90     __m128           two     = _mm_set1_ps(2.0);
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = _mm_set1_ps(fr->epsfac);
 103     charge           = mdatoms->chargeA;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     vftab            = kernel_data->table_vdw->data;
 109     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 110
 111     invsqrta         = fr->invsqrta;
 112     dvda             = fr->dvda;
 113     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 114     gbtab            = fr->gbtab.data;
 115     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 116
 117     /* Avoid stupid compiler warnings */
 118     jnrA = jnrB = jnrC = jnrD = 0;
 119     j_coord_offsetA = 0;
 120     j_coord_offsetB = 0;
 121     j_coord_offsetC = 0;
 122     j_coord_offsetD = 0;
 123
 124     outeriter        = 0;
 125     inneriter        = 0;
 126
 127     /* Start outer loop over neighborlists */
 128     for(iidx=0; iidx<nri; iidx++)
 129     {
 130         /* Load shift vector for this list */
 131         i_shift_offset   = DIM*shiftidx[iidx];
 132         shX              = shiftvec[i_shift_offset+XX];
 133         shY              = shiftvec[i_shift_offset+YY];
 134         shZ              = shiftvec[i_shift_offset+ZZ];
 135
 136         /* Load limits for loop over neighbors */
 137         j_index_start    = jindex[iidx];
 138         j_index_end      = jindex[iidx+1];
 139
 140         /* Get outer coordinate index */
 141         inr              = iinr[iidx];
 142         i_coord_offset   = DIM*inr;
 143
 144         /* Load i particle coords and add shift vector */
 145         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 146         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 147         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 148
 149         fix0             = _mm_setzero_ps();
 150         fiy0             = _mm_setzero_ps();
 151         fiz0             = _mm_setzero_ps();
 152
 153         /* Load parameters for i particles */
 154         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 155         isai0            = _mm_load1_ps(invsqrta+inr+0);
 156         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 157
 158         /* Reset potential sums */
 159         velecsum         = _mm_setzero_ps();
 160         vgbsum           = _mm_setzero_ps();
 161         vvdwsum          = _mm_setzero_ps();
 162         dvdasum          = _mm_setzero_ps();
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 166         {
 167
 168             /* Get j neighbor index, and coordinate index */
 169             jnrA             = jjnr[jidx];
 170             jnrB             = jjnr[jidx+1];
 171             jnrC             = jjnr[jidx+2];
 172             jnrD             = jjnr[jidx+3];
 173
 174             j_coord_offsetA  = DIM*jnrA;
 175             j_coord_offsetB  = DIM*jnrB;
 176             j_coord_offsetC  = DIM*jnrC;
 177             j_coord_offsetD  = DIM*jnrD;
 178
 179             /* load j atom coordinates */
 180             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 181                                               x+j_coord_offsetC,x+j_coord_offsetD,
 182                                               &jx0,&jy0,&jz0);
 183
 184             /* Calculate displacement vector */
 185             dx00             = _mm_sub_ps(ix0,jx0);
 186             dy00             = _mm_sub_ps(iy0,jy0);
 187             dz00             = _mm_sub_ps(iz0,jz0);
 188
 189             /* Calculate squared distance and things based on it */
 190             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 191
 192             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 193
 194             /* Load parameters for j particles */
 195             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 196                                                               charge+jnrC+0,charge+jnrD+0);
 197             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 198                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 199             vdwjidx0A        = 2*vdwtype[jnrA+0];
 200             vdwjidx0B        = 2*vdwtype[jnrB+0];
 201             vdwjidx0C        = 2*vdwtype[jnrC+0];
 202             vdwjidx0D        = 2*vdwtype[jnrD+0];
 203
 204             /**************************
 205              * CALCULATE INTERACTIONS *
 206              **************************/
 207
 208             r00              = _mm_mul_ps(rsq00,rinv00);
 209
 210             /* Compute parameters for interactions between i and j atoms */
 211             qq00             = _mm_mul_ps(iq0,jq0);
 212             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 213                                          vdwparam+vdwioffset0+vdwjidx0B,
 214                                          vdwparam+vdwioffset0+vdwjidx0C,
 215                                          vdwparam+vdwioffset0+vdwjidx0D,
 216                                          &c6_00,&c12_00);
 217
 218             /* Calculate table index by multiplying r with table scale and truncate to integer */
 219             rt               = _mm_mul_ps(r00,vftabscale);
 220             vfitab           = _mm_cvttps_epi32(rt);
 221             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 222             vfitab           = _mm_slli_epi32(vfitab,3);
 223
 224             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 225             isaprod          = _mm_mul_ps(isai0,isaj0);
 226             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 227             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 228             dvdaj            = gmx_mm_load_4real_swizzle_ps(dvda+jnrA+0,dvda+jnrB+0,dvda+jnrC+0,dvda+jnrD+0);
 229
 230             /* Calculate generalized born table index - this is a separate table from the normal one,
 231              * but we use the same procedure by multiplying r with scale and truncating to integer.
 232              */
 233             rt               = _mm_mul_ps(r00,gbscale);
 234             gbitab           = _mm_cvttps_epi32(rt);
 235             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 236             gbitab           = _mm_slli_epi32(gbitab,2);
 237
 238             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 239             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 240             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 241             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 242             _MM_TRANSPOSE4_PS(Y,F,G,H);
 243             Heps             = _mm_mul_ps(gbeps,H);
 244             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 245             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 246             vgb              = _mm_mul_ps(gbqqfactor,VV);
 247
 248             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 249             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 250             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 251             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 252             gmx_mm_store_4real_swizzle_ps(dvda+jnrA,dvda+jnrB,dvda+jnrC,dvda+jnrD,
 253                                           _mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 254             velec            = _mm_mul_ps(qq00,rinv00);
 255             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 256
 257             /* CUBIC SPLINE TABLE DISPERSION */
 258             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 259             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 260             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 261             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 262             _MM_TRANSPOSE4_PS(Y,F,G,H);
 263             Heps             = _mm_mul_ps(vfeps,H);
 264             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 265             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 266             vvdw6            = _mm_mul_ps(c6_00,VV);
 267             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 268             fvdw6            = _mm_mul_ps(c6_00,FF);
 269
 270             /* CUBIC SPLINE TABLE REPULSION */
 271             vfitab           = _mm_add_epi32(vfitab,ifour);
 272             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 273             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 274             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 275             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 276             _MM_TRANSPOSE4_PS(Y,F,G,H);
 277             Heps             = _mm_mul_ps(vfeps,H);
 278             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 279             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 280             vvdw12           = _mm_mul_ps(c12_00,VV);
 281             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 282             fvdw12           = _mm_mul_ps(c12_00,FF);
 283             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 284             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 285
 286             /* Update potential sum for this i atom from the interaction with this j atom. */
 287             velecsum         = _mm_add_ps(velecsum,velec);
 288             vgbsum           = _mm_add_ps(vgbsum,vgb);
 289             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 290
 291             fscal            = _mm_add_ps(felec,fvdw);
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = _mm_mul_ps(fscal,dx00);
 295             ty               = _mm_mul_ps(fscal,dy00);
 296             tz               = _mm_mul_ps(fscal,dz00);
 297
 298             /* Update vectorial force */
 299             fix0             = _mm_add_ps(fix0,tx);
 300             fiy0             = _mm_add_ps(fiy0,ty);
 301             fiz0             = _mm_add_ps(fiz0,tz);
 302
 303             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 304                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 305                                                    tx,ty,tz);
 306
 307             /* Inner loop uses 92 flops */
 308         }
 309
 310         if(jidx<j_index_end)
 311         {
 312
 313             /* Get j neighbor index, and coordinate index */
 314             jnrA             = jjnr[jidx];
 315             jnrB             = jjnr[jidx+1];
 316             jnrC             = jjnr[jidx+2];
 317             jnrD             = jjnr[jidx+3];
 318
 319             /* Sign of each element will be negative for non-real atoms.
 320              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 321              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 322              */
 323             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 324             jnrA       = (jnrA>=0) ? jnrA : 0;
 325             jnrB       = (jnrB>=0) ? jnrB : 0;
 326             jnrC       = (jnrC>=0) ? jnrC : 0;
 327             jnrD       = (jnrD>=0) ? jnrD : 0;
 328
 329             j_coord_offsetA  = DIM*jnrA;
 330             j_coord_offsetB  = DIM*jnrB;
 331             j_coord_offsetC  = DIM*jnrC;
 332             j_coord_offsetD  = DIM*jnrD;
 333
 334             /* load j atom coordinates */
 335             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 336                                               x+j_coord_offsetC,x+j_coord_offsetD,
 337                                               &jx0,&jy0,&jz0);
 338
 339             /* Calculate displacement vector */
 340             dx00             = _mm_sub_ps(ix0,jx0);
 341             dy00             = _mm_sub_ps(iy0,jy0);
 342             dz00             = _mm_sub_ps(iz0,jz0);
 343
 344             /* Calculate squared distance and things based on it */
 345             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 346
 347             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 348
 349             /* Load parameters for j particles */
 350             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 351                                                               charge+jnrC+0,charge+jnrD+0);
 352             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 353                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 354             vdwjidx0A        = 2*vdwtype[jnrA+0];
 355             vdwjidx0B        = 2*vdwtype[jnrB+0];
 356             vdwjidx0C        = 2*vdwtype[jnrC+0];
 357             vdwjidx0D        = 2*vdwtype[jnrD+0];
 358
 359             /**************************
 360              * CALCULATE INTERACTIONS *
 361              **************************/
 362
 363             r00              = _mm_mul_ps(rsq00,rinv00);
 364             r00              = _mm_andnot_ps(dummy_mask,r00);
 365
 366             /* Compute parameters for interactions between i and j atoms */
 367             qq00             = _mm_mul_ps(iq0,jq0);
 368             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 369                                          vdwparam+vdwioffset0+vdwjidx0B,
 370                                          vdwparam+vdwioffset0+vdwjidx0C,
 371                                          vdwparam+vdwioffset0+vdwjidx0D,
 372                                          &c6_00,&c12_00);
 373
 374             /* Calculate table index by multiplying r with table scale and truncate to integer */
 375             rt               = _mm_mul_ps(r00,vftabscale);
 376             vfitab           = _mm_cvttps_epi32(rt);
 377             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 378             vfitab           = _mm_slli_epi32(vfitab,3);
 379
 380             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 381             isaprod          = _mm_mul_ps(isai0,isaj0);
 382             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 383             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 384             dvdaj            = gmx_mm_load_4real_swizzle_ps(dvda+jnrA+0,dvda+jnrB+0,dvda+jnrC+0,dvda+jnrD+0);
 385
 386             /* Calculate generalized born table index - this is a separate table from the normal one,
 387              * but we use the same procedure by multiplying r with scale and truncating to integer.
 388              */
 389             rt               = _mm_mul_ps(r00,gbscale);
 390             gbitab           = _mm_cvttps_epi32(rt);
 391             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 392             gbitab           = _mm_slli_epi32(gbitab,2);
 393
 394             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 395             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 396             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 397             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 398             _MM_TRANSPOSE4_PS(Y,F,G,H);
 399             Heps             = _mm_mul_ps(gbeps,H);
 400             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 401             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 402             vgb              = _mm_mul_ps(gbqqfactor,VV);
 403
 404             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 405             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 406             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 407             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 408             gmx_mm_store_4real_swizzle_ps(dvda+jnrA,dvda+jnrB,dvda+jnrC,dvda+jnrD,
 409                                           _mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 410             velec            = _mm_mul_ps(qq00,rinv00);
 411             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 412
 413             /* CUBIC SPLINE TABLE DISPERSION */
 414             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 415             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 416             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 417             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 418             _MM_TRANSPOSE4_PS(Y,F,G,H);
 419             Heps             = _mm_mul_ps(vfeps,H);
 420             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 421             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 422             vvdw6            = _mm_mul_ps(c6_00,VV);
 423             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 424             fvdw6            = _mm_mul_ps(c6_00,FF);
 425
 426             /* CUBIC SPLINE TABLE REPULSION */
 427             vfitab           = _mm_add_epi32(vfitab,ifour);
 428             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 429             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 430             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 431             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 432             _MM_TRANSPOSE4_PS(Y,F,G,H);
 433             Heps             = _mm_mul_ps(vfeps,H);
 434             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 435             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 436             vvdw12           = _mm_mul_ps(c12_00,VV);
 437             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 438             fvdw12           = _mm_mul_ps(c12_00,FF);
 439             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 440             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 441
 442             /* Update potential sum for this i atom from the interaction with this j atom. */
 443             velec            = _mm_andnot_ps(dummy_mask,velec);
 444             velecsum         = _mm_add_ps(velecsum,velec);
 445             vgb              = _mm_andnot_ps(dummy_mask,vgb);
 446             vgbsum           = _mm_add_ps(vgbsum,vgb);
 447             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 448             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 449
 450             fscal            = _mm_add_ps(felec,fvdw);
 451
 452             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 453
 454             /* Calculate temporary vectorial force */
 455             tx               = _mm_mul_ps(fscal,dx00);
 456             ty               = _mm_mul_ps(fscal,dy00);
 457             tz               = _mm_mul_ps(fscal,dz00);
 458
 459             /* Update vectorial force */
 460             fix0             = _mm_add_ps(fix0,tx);
 461             fiy0             = _mm_add_ps(fiy0,ty);
 462             fiz0             = _mm_add_ps(fiz0,tz);
 463
 464             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 465                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 466                                                    tx,ty,tz);
 467
 468             /* Inner loop uses 93 flops */
 469         }
 470
 471         /* End of innermost loop */
 472
 473         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 474                                               f+i_coord_offset,fshift+i_shift_offset);
 475
 476         ggid                        = gid[iidx];
 477         /* Update potential energies */
 478         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 479         gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
 480         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 481         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 482         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 483
 484         /* Increment number of inner iterations */
 485         inneriter                  += j_index_end - j_index_start;
 486
 487         /* Outer loop uses 13 flops */
 488     }
 489
 490     /* Increment number of outer iterations */
 491     outeriter        += nri;
 492
 493     /* Update outer/inner flops */
 494
 495     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*13 + inneriter*93);
 496 }
 497 /*
 498  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_single
 499  * Electrostatics interaction: GeneralizedBorn
 500  * VdW interaction:            CubicSplineTable
 501  * Geometry:                   Particle-Particle
 502  * Calculate force/pot:        Force
 503  */
 504 void
 505 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_single
 506                     (t_nblist * gmx_restrict                nlist,
 507                      rvec * gmx_restrict                    xx,
 508                      rvec * gmx_restrict                    ff,
 509                      t_forcerec * gmx_restrict              fr,
 510                      t_mdatoms * gmx_restrict               mdatoms,
 511                      nb_kernel_data_t * gmx_restrict        kernel_data,
 512                      t_nrnb * gmx_restrict                  nrnb)
 513 {
 514     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 515      * just 0 for non-waters.
 516      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 517      * jnr indices corresponding to data put in the four positions in the SIMD register.
 518      */
 519     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 520     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 521     int              jnrA,jnrB,jnrC,jnrD;
 522     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 523     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 524     real             shX,shY,shZ,rcutoff_scalar;
 525     real             *shiftvec,*fshift,*x,*f;
 526     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 527     int              vdwioffset0;
 528     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 529     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 530     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 531     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 532     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 533     real             *charge;
 534     __m128i          gbitab;
 535     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
 536     __m128           minushalf = _mm_set1_ps(-0.5);
 537     real             *invsqrta,*dvda,*gbtab;
 538     int              nvdwtype;
 539     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 540     int              *vdwtype;
 541     real             *vdwparam;
 542     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 543     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 544     __m128i          vfitab;
 545     __m128i          ifour       = _mm_set1_epi32(4);
 546     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 547     real             *vftab;
 548     __m128           dummy_mask,cutoff_mask;
 549     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 550     __m128           one     = _mm_set1_ps(1.0);
 551     __m128           two     = _mm_set1_ps(2.0);
 552     x                = xx[0];
 553     f                = ff[0];
 554
 555     nri              = nlist->nri;
 556     iinr             = nlist->iinr;
 557     jindex           = nlist->jindex;
 558     jjnr             = nlist->jjnr;
 559     shiftidx         = nlist->shift;
 560     gid              = nlist->gid;
 561     shiftvec         = fr->shift_vec[0];
 562     fshift           = fr->fshift[0];
 563     facel            = _mm_set1_ps(fr->epsfac);
 564     charge           = mdatoms->chargeA;
 565     nvdwtype         = fr->ntype;
 566     vdwparam         = fr->nbfp;
 567     vdwtype          = mdatoms->typeA;
 568
 569     vftab            = kernel_data->table_vdw->data;
 570     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 571
 572     invsqrta         = fr->invsqrta;
 573     dvda             = fr->dvda;
 574     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 575     gbtab            = fr->gbtab.data;
 576     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 577
 578     /* Avoid stupid compiler warnings */
 579     jnrA = jnrB = jnrC = jnrD = 0;
 580     j_coord_offsetA = 0;
 581     j_coord_offsetB = 0;
 582     j_coord_offsetC = 0;
 583     j_coord_offsetD = 0;
 584
 585     outeriter        = 0;
 586     inneriter        = 0;
 587
 588     /* Start outer loop over neighborlists */
 589     for(iidx=0; iidx<nri; iidx++)
 590     {
 591         /* Load shift vector for this list */
 592         i_shift_offset   = DIM*shiftidx[iidx];
 593         shX              = shiftvec[i_shift_offset+XX];
 594         shY              = shiftvec[i_shift_offset+YY];
 595         shZ              = shiftvec[i_shift_offset+ZZ];
 596
 597         /* Load limits for loop over neighbors */
 598         j_index_start    = jindex[iidx];
 599         j_index_end      = jindex[iidx+1];
 600
 601         /* Get outer coordinate index */
 602         inr              = iinr[iidx];
 603         i_coord_offset   = DIM*inr;
 604
 605         /* Load i particle coords and add shift vector */
 606         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 607         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 608         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 609
 610         fix0             = _mm_setzero_ps();
 611         fiy0             = _mm_setzero_ps();
 612         fiz0             = _mm_setzero_ps();
 613
 614         /* Load parameters for i particles */
 615         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 616         isai0            = _mm_load1_ps(invsqrta+inr+0);
 617         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 618
 619         dvdasum          = _mm_setzero_ps();
 620
 621         /* Start inner kernel loop */
 622         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 623         {
 624
 625             /* Get j neighbor index, and coordinate index */
 626             jnrA             = jjnr[jidx];
 627             jnrB             = jjnr[jidx+1];
 628             jnrC             = jjnr[jidx+2];
 629             jnrD             = jjnr[jidx+3];
 630
 631             j_coord_offsetA  = DIM*jnrA;
 632             j_coord_offsetB  = DIM*jnrB;
 633             j_coord_offsetC  = DIM*jnrC;
 634             j_coord_offsetD  = DIM*jnrD;
 635
 636             /* load j atom coordinates */
 637             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 638                                               x+j_coord_offsetC,x+j_coord_offsetD,
 639                                               &jx0,&jy0,&jz0);
 640
 641             /* Calculate displacement vector */
 642             dx00             = _mm_sub_ps(ix0,jx0);
 643             dy00             = _mm_sub_ps(iy0,jy0);
 644             dz00             = _mm_sub_ps(iz0,jz0);
 645
 646             /* Calculate squared distance and things based on it */
 647             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 648
 649             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 650
 651             /* Load parameters for j particles */
 652             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 653                                                               charge+jnrC+0,charge+jnrD+0);
 654             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 655                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 656             vdwjidx0A        = 2*vdwtype[jnrA+0];
 657             vdwjidx0B        = 2*vdwtype[jnrB+0];
 658             vdwjidx0C        = 2*vdwtype[jnrC+0];
 659             vdwjidx0D        = 2*vdwtype[jnrD+0];
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             r00              = _mm_mul_ps(rsq00,rinv00);
 666
 667             /* Compute parameters for interactions between i and j atoms */
 668             qq00             = _mm_mul_ps(iq0,jq0);
 669             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 670                                          vdwparam+vdwioffset0+vdwjidx0B,
 671                                          vdwparam+vdwioffset0+vdwjidx0C,
 672                                          vdwparam+vdwioffset0+vdwjidx0D,
 673                                          &c6_00,&c12_00);
 674
 675             /* Calculate table index by multiplying r with table scale and truncate to integer */
 676             rt               = _mm_mul_ps(r00,vftabscale);
 677             vfitab           = _mm_cvttps_epi32(rt);
 678             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 679             vfitab           = _mm_slli_epi32(vfitab,3);
 680
 681             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 682             isaprod          = _mm_mul_ps(isai0,isaj0);
 683             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 684             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 685             dvdaj            = gmx_mm_load_4real_swizzle_ps(dvda+jnrA+0,dvda+jnrB+0,dvda+jnrC+0,dvda+jnrD+0);
 686
 687             /* Calculate generalized born table index - this is a separate table from the normal one,
 688              * but we use the same procedure by multiplying r with scale and truncating to integer.
 689              */
 690             rt               = _mm_mul_ps(r00,gbscale);
 691             gbitab           = _mm_cvttps_epi32(rt);
 692             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 693             gbitab           = _mm_slli_epi32(gbitab,2);
 694
 695             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 696             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 697             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 698             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 699             _MM_TRANSPOSE4_PS(Y,F,G,H);
 700             Heps             = _mm_mul_ps(gbeps,H);
 701             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 702             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 703             vgb              = _mm_mul_ps(gbqqfactor,VV);
 704
 705             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 706             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 707             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 708             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 709             gmx_mm_store_4real_swizzle_ps(dvda+jnrA,dvda+jnrB,dvda+jnrC,dvda+jnrD,
 710                                           _mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 711             velec            = _mm_mul_ps(qq00,rinv00);
 712             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 713
 714             /* CUBIC SPLINE TABLE DISPERSION */
 715             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 716             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 717             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 718             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 719             _MM_TRANSPOSE4_PS(Y,F,G,H);
 720             Heps             = _mm_mul_ps(vfeps,H);
 721             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 722             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 723             fvdw6            = _mm_mul_ps(c6_00,FF);
 724
 725             /* CUBIC SPLINE TABLE REPULSION */
 726             vfitab           = _mm_add_epi32(vfitab,ifour);
 727             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 728             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 729             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 730             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 731             _MM_TRANSPOSE4_PS(Y,F,G,H);
 732             Heps             = _mm_mul_ps(vfeps,H);
 733             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 734             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 735             fvdw12           = _mm_mul_ps(c12_00,FF);
 736             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 737
 738             fscal            = _mm_add_ps(felec,fvdw);
 739
 740             /* Calculate temporary vectorial force */
 741             tx               = _mm_mul_ps(fscal,dx00);
 742             ty               = _mm_mul_ps(fscal,dy00);
 743             tz               = _mm_mul_ps(fscal,dz00);
 744
 745             /* Update vectorial force */
 746             fix0             = _mm_add_ps(fix0,tx);
 747             fiy0             = _mm_add_ps(fiy0,ty);
 748             fiz0             = _mm_add_ps(fiz0,tz);
 749
 750             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 751                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 752                                                    tx,ty,tz);
 753
 754             /* Inner loop uses 82 flops */
 755         }
 756
 757         if(jidx<j_index_end)
 758         {
 759
 760             /* Get j neighbor index, and coordinate index */
 761             jnrA             = jjnr[jidx];
 762             jnrB             = jjnr[jidx+1];
 763             jnrC             = jjnr[jidx+2];
 764             jnrD             = jjnr[jidx+3];
 765
 766             /* Sign of each element will be negative for non-real atoms.
 767              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 768              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 769              */
 770             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 771             jnrA       = (jnrA>=0) ? jnrA : 0;
 772             jnrB       = (jnrB>=0) ? jnrB : 0;
 773             jnrC       = (jnrC>=0) ? jnrC : 0;
 774             jnrD       = (jnrD>=0) ? jnrD : 0;
 775
 776             j_coord_offsetA  = DIM*jnrA;
 777             j_coord_offsetB  = DIM*jnrB;
 778             j_coord_offsetC  = DIM*jnrC;
 779             j_coord_offsetD  = DIM*jnrD;
 780
 781             /* load j atom coordinates */
 782             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 783                                               x+j_coord_offsetC,x+j_coord_offsetD,
 784                                               &jx0,&jy0,&jz0);
 785
 786             /* Calculate displacement vector */
 787             dx00             = _mm_sub_ps(ix0,jx0);
 788             dy00             = _mm_sub_ps(iy0,jy0);
 789             dz00             = _mm_sub_ps(iz0,jz0);
 790
 791             /* Calculate squared distance and things based on it */
 792             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 793
 794             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 795
 796             /* Load parameters for j particles */
 797             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 798                                                               charge+jnrC+0,charge+jnrD+0);
 799             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 800                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 801             vdwjidx0A        = 2*vdwtype[jnrA+0];
 802             vdwjidx0B        = 2*vdwtype[jnrB+0];
 803             vdwjidx0C        = 2*vdwtype[jnrC+0];
 804             vdwjidx0D        = 2*vdwtype[jnrD+0];
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             r00              = _mm_mul_ps(rsq00,rinv00);
 811             r00              = _mm_andnot_ps(dummy_mask,r00);
 812
 813             /* Compute parameters for interactions between i and j atoms */
 814             qq00             = _mm_mul_ps(iq0,jq0);
 815             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 816                                          vdwparam+vdwioffset0+vdwjidx0B,
 817                                          vdwparam+vdwioffset0+vdwjidx0C,
 818                                          vdwparam+vdwioffset0+vdwjidx0D,
 819                                          &c6_00,&c12_00);
 820
 821             /* Calculate table index by multiplying r with table scale and truncate to integer */
 822             rt               = _mm_mul_ps(r00,vftabscale);
 823             vfitab           = _mm_cvttps_epi32(rt);
 824             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 825             vfitab           = _mm_slli_epi32(vfitab,3);
 826
 827             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 828             isaprod          = _mm_mul_ps(isai0,isaj0);
 829             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 830             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 831             dvdaj            = gmx_mm_load_4real_swizzle_ps(dvda+jnrA+0,dvda+jnrB+0,dvda+jnrC+0,dvda+jnrD+0);
 832
 833             /* Calculate generalized born table index - this is a separate table from the normal one,
 834              * but we use the same procedure by multiplying r with scale and truncating to integer.
 835              */
 836             rt               = _mm_mul_ps(r00,gbscale);
 837             gbitab           = _mm_cvttps_epi32(rt);
 838             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 839             gbitab           = _mm_slli_epi32(gbitab,2);
 840
 841             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 842             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 843             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 844             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 845             _MM_TRANSPOSE4_PS(Y,F,G,H);
 846             Heps             = _mm_mul_ps(gbeps,H);
 847             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 848             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 849             vgb              = _mm_mul_ps(gbqqfactor,VV);
 850
 851             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 852             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 853             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 854             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 855             gmx_mm_store_4real_swizzle_ps(dvda+jnrA,dvda+jnrB,dvda+jnrC,dvda+jnrD,
 856                                           _mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 857             velec            = _mm_mul_ps(qq00,rinv00);
 858             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 859
 860             /* CUBIC SPLINE TABLE DISPERSION */
 861             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 862             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 863             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 864             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 865             _MM_TRANSPOSE4_PS(Y,F,G,H);
 866             Heps             = _mm_mul_ps(vfeps,H);
 867             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 868             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 869             fvdw6            = _mm_mul_ps(c6_00,FF);
 870
 871             /* CUBIC SPLINE TABLE REPULSION */
 872             vfitab           = _mm_add_epi32(vfitab,ifour);
 873             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 874             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 875             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 876             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 877             _MM_TRANSPOSE4_PS(Y,F,G,H);
 878             Heps             = _mm_mul_ps(vfeps,H);
 879             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 880             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 881             fvdw12           = _mm_mul_ps(c12_00,FF);
 882             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 883
 884             fscal            = _mm_add_ps(felec,fvdw);
 885
 886             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 887
 888             /* Calculate temporary vectorial force */
 889             tx               = _mm_mul_ps(fscal,dx00);
 890             ty               = _mm_mul_ps(fscal,dy00);
 891             tz               = _mm_mul_ps(fscal,dz00);
 892
 893             /* Update vectorial force */
 894             fix0             = _mm_add_ps(fix0,tx);
 895             fiy0             = _mm_add_ps(fiy0,ty);
 896             fiz0             = _mm_add_ps(fiz0,tz);
 897
 898             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 899                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 900                                                    tx,ty,tz);
 901
 902             /* Inner loop uses 83 flops */
 903         }
 904
 905         /* End of innermost loop */
 906
 907         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 908                                               f+i_coord_offset,fshift+i_shift_offset);
 909
 910         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 911         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 912
 913         /* Increment number of inner iterations */
 914         inneriter                  += j_index_end - j_index_start;
 915
 916         /* Outer loop uses 10 flops */
 917     }
 918
 919     /* Increment number of outer iterations */
 920     outeriter        += nri;
 921
 922     /* Update outer/inner flops */
 923
 924     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*10 + inneriter*83);
 925 }