src/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_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_ElecRFCut_VdwCSTab_GeomW3P1_VF_sse2_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water3-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_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              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  76     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  77     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  78     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  79     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  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     __m128           dummy_mask,cutoff_mask;
  93     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  94     __m128           one     = _mm_set1_ps(1.0);
  95     __m128           two     = _mm_set1_ps(2.0);
  96     x                = xx[0];
  97     f                = ff[0];
  98
  99     nri              = nlist->nri;
 100     iinr             = nlist->iinr;
 101     jindex           = nlist->jindex;
 102     jjnr             = nlist->jjnr;
 103     shiftidx         = nlist->shift;
 104     gid              = nlist->gid;
 105     shiftvec         = fr->shift_vec[0];
 106     fshift           = fr->fshift[0];
 107     facel            = _mm_set1_ps(fr->epsfac);
 108     charge           = mdatoms->chargeA;
 109     krf              = _mm_set1_ps(fr->ic->k_rf);
 110     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 111     crf              = _mm_set1_ps(fr->ic->c_rf);
 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     /* Setup water-specific parameters */
 120     inr              = nlist->iinr[0];
 121     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 122     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 123     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 124     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 125
 126     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 127     rcutoff_scalar   = fr->rcoulomb;
 128     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 129     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 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     for(iidx=0;iidx<4*DIM;iidx++)
 142     {
 143         scratch[iidx] = 0.0;
 144     }
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 162                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 163
 164         fix0             = _mm_setzero_ps();
 165         fiy0             = _mm_setzero_ps();
 166         fiz0             = _mm_setzero_ps();
 167         fix1             = _mm_setzero_ps();
 168         fiy1             = _mm_setzero_ps();
 169         fiz1             = _mm_setzero_ps();
 170         fix2             = _mm_setzero_ps();
 171         fiy2             = _mm_setzero_ps();
 172         fiz2             = _mm_setzero_ps();
 173
 174         /* Reset potential sums */
 175         velecsum         = _mm_setzero_ps();
 176         vvdwsum          = _mm_setzero_ps();
 177
 178         /* Start inner kernel loop */
 179         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 180         {
 181
 182             /* Get j neighbor index, and coordinate index */
 183             jnrA             = jjnr[jidx];
 184             jnrB             = jjnr[jidx+1];
 185             jnrC             = jjnr[jidx+2];
 186             jnrD             = jjnr[jidx+3];
 187             j_coord_offsetA  = DIM*jnrA;
 188             j_coord_offsetB  = DIM*jnrB;
 189             j_coord_offsetC  = DIM*jnrC;
 190             j_coord_offsetD  = DIM*jnrD;
 191
 192             /* load j atom coordinates */
 193             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 194                                               x+j_coord_offsetC,x+j_coord_offsetD,
 195                                               &jx0,&jy0,&jz0);
 196
 197             /* Calculate displacement vector */
 198             dx00             = _mm_sub_ps(ix0,jx0);
 199             dy00             = _mm_sub_ps(iy0,jy0);
 200             dz00             = _mm_sub_ps(iz0,jz0);
 201             dx10             = _mm_sub_ps(ix1,jx0);
 202             dy10             = _mm_sub_ps(iy1,jy0);
 203             dz10             = _mm_sub_ps(iz1,jz0);
 204             dx20             = _mm_sub_ps(ix2,jx0);
 205             dy20             = _mm_sub_ps(iy2,jy0);
 206             dz20             = _mm_sub_ps(iz2,jz0);
 207
 208             /* Calculate squared distance and things based on it */
 209             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 210             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 211             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 212
 213             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 214             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 215             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 216
 217             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 218             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 219             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 220
 221             /* Load parameters for j particles */
 222             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 223                                                               charge+jnrC+0,charge+jnrD+0);
 224             vdwjidx0A        = 2*vdwtype[jnrA+0];
 225             vdwjidx0B        = 2*vdwtype[jnrB+0];
 226             vdwjidx0C        = 2*vdwtype[jnrC+0];
 227             vdwjidx0D        = 2*vdwtype[jnrD+0];
 228
 229             fjx0             = _mm_setzero_ps();
 230             fjy0             = _mm_setzero_ps();
 231             fjz0             = _mm_setzero_ps();
 232
 233             /**************************
 234              * CALCULATE INTERACTIONS *
 235              **************************/
 236
 237             if (gmx_mm_any_lt(rsq00,rcutoff2))
 238             {
 239
 240             r00              = _mm_mul_ps(rsq00,rinv00);
 241
 242             /* Compute parameters for interactions between i and j atoms */
 243             qq00             = _mm_mul_ps(iq0,jq0);
 244             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 245                                          vdwparam+vdwioffset0+vdwjidx0B,
 246                                          vdwparam+vdwioffset0+vdwjidx0C,
 247                                          vdwparam+vdwioffset0+vdwjidx0D,
 248                                          &c6_00,&c12_00);
 249
 250             /* Calculate table index by multiplying r with table scale and truncate to integer */
 251             rt               = _mm_mul_ps(r00,vftabscale);
 252             vfitab           = _mm_cvttps_epi32(rt);
 253             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 254             vfitab           = _mm_slli_epi32(vfitab,3);
 255
 256             /* REACTION-FIELD ELECTROSTATICS */
 257             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 258             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 259
 260             /* CUBIC SPLINE TABLE DISPERSION */
 261             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 262             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 263             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 264             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 265             _MM_TRANSPOSE4_PS(Y,F,G,H);
 266             Heps             = _mm_mul_ps(vfeps,H);
 267             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 268             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 269             vvdw6            = _mm_mul_ps(c6_00,VV);
 270             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 271             fvdw6            = _mm_mul_ps(c6_00,FF);
 272
 273             /* CUBIC SPLINE TABLE REPULSION */
 274             vfitab           = _mm_add_epi32(vfitab,ifour);
 275             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 276             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 277             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 278             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 279             _MM_TRANSPOSE4_PS(Y,F,G,H);
 280             Heps             = _mm_mul_ps(vfeps,H);
 281             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 282             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 283             vvdw12           = _mm_mul_ps(c12_00,VV);
 284             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 285             fvdw12           = _mm_mul_ps(c12_00,FF);
 286             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 287             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 288
 289             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 290
 291             /* Update potential sum for this i atom from the interaction with this j atom. */
 292             velec            = _mm_and_ps(velec,cutoff_mask);
 293             velecsum         = _mm_add_ps(velecsum,velec);
 294             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 295             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 296
 297             fscal            = _mm_add_ps(felec,fvdw);
 298
 299             fscal            = _mm_and_ps(fscal,cutoff_mask);
 300
 301             /* Calculate temporary vectorial force */
 302             tx               = _mm_mul_ps(fscal,dx00);
 303             ty               = _mm_mul_ps(fscal,dy00);
 304             tz               = _mm_mul_ps(fscal,dz00);
 305
 306             /* Update vectorial force */
 307             fix0             = _mm_add_ps(fix0,tx);
 308             fiy0             = _mm_add_ps(fiy0,ty);
 309             fiz0             = _mm_add_ps(fiz0,tz);
 310
 311             fjx0             = _mm_add_ps(fjx0,tx);
 312             fjy0             = _mm_add_ps(fjy0,ty);
 313             fjz0             = _mm_add_ps(fjz0,tz);
 314
 315             }
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             if (gmx_mm_any_lt(rsq10,rcutoff2))
 322             {
 323
 324             /* Compute parameters for interactions between i and j atoms */
 325             qq10             = _mm_mul_ps(iq1,jq0);
 326
 327             /* REACTION-FIELD ELECTROSTATICS */
 328             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 329             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 330
 331             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velec            = _mm_and_ps(velec,cutoff_mask);
 335             velecsum         = _mm_add_ps(velecsum,velec);
 336
 337             fscal            = felec;
 338
 339             fscal            = _mm_and_ps(fscal,cutoff_mask);
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = _mm_mul_ps(fscal,dx10);
 343             ty               = _mm_mul_ps(fscal,dy10);
 344             tz               = _mm_mul_ps(fscal,dz10);
 345
 346             /* Update vectorial force */
 347             fix1             = _mm_add_ps(fix1,tx);
 348             fiy1             = _mm_add_ps(fiy1,ty);
 349             fiz1             = _mm_add_ps(fiz1,tz);
 350
 351             fjx0             = _mm_add_ps(fjx0,tx);
 352             fjy0             = _mm_add_ps(fjy0,ty);
 353             fjz0             = _mm_add_ps(fjz0,tz);
 354
 355             }
 356
 357             /**************************
 358              * CALCULATE INTERACTIONS *
 359              **************************/
 360
 361             if (gmx_mm_any_lt(rsq20,rcutoff2))
 362             {
 363
 364             /* Compute parameters for interactions between i and j atoms */
 365             qq20             = _mm_mul_ps(iq2,jq0);
 366
 367             /* REACTION-FIELD ELECTROSTATICS */
 368             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 369             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 370
 371             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 372
 373             /* Update potential sum for this i atom from the interaction with this j atom. */
 374             velec            = _mm_and_ps(velec,cutoff_mask);
 375             velecsum         = _mm_add_ps(velecsum,velec);
 376
 377             fscal            = felec;
 378
 379             fscal            = _mm_and_ps(fscal,cutoff_mask);
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = _mm_mul_ps(fscal,dx20);
 383             ty               = _mm_mul_ps(fscal,dy20);
 384             tz               = _mm_mul_ps(fscal,dz20);
 385
 386             /* Update vectorial force */
 387             fix2             = _mm_add_ps(fix2,tx);
 388             fiy2             = _mm_add_ps(fiy2,ty);
 389             fiz2             = _mm_add_ps(fiz2,tz);
 390
 391             fjx0             = _mm_add_ps(fjx0,tx);
 392             fjy0             = _mm_add_ps(fjy0,ty);
 393             fjz0             = _mm_add_ps(fjz0,tz);
 394
 395             }
 396
 397             fjptrA             = f+j_coord_offsetA;
 398             fjptrB             = f+j_coord_offsetB;
 399             fjptrC             = f+j_coord_offsetC;
 400             fjptrD             = f+j_coord_offsetD;
 401
 402             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 403
 404             /* Inner loop uses 144 flops */
 405         }
 406
 407         if(jidx<j_index_end)
 408         {
 409
 410             /* Get j neighbor index, and coordinate index */
 411             jnrlistA         = jjnr[jidx];
 412             jnrlistB         = jjnr[jidx+1];
 413             jnrlistC         = jjnr[jidx+2];
 414             jnrlistD         = jjnr[jidx+3];
 415             /* Sign of each element will be negative for non-real atoms.
 416              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 417              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 418              */
 419             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 420             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 421             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 422             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 423             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 424             j_coord_offsetA  = DIM*jnrA;
 425             j_coord_offsetB  = DIM*jnrB;
 426             j_coord_offsetC  = DIM*jnrC;
 427             j_coord_offsetD  = DIM*jnrD;
 428
 429             /* load j atom coordinates */
 430             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 431                                               x+j_coord_offsetC,x+j_coord_offsetD,
 432                                               &jx0,&jy0,&jz0);
 433
 434             /* Calculate displacement vector */
 435             dx00             = _mm_sub_ps(ix0,jx0);
 436             dy00             = _mm_sub_ps(iy0,jy0);
 437             dz00             = _mm_sub_ps(iz0,jz0);
 438             dx10             = _mm_sub_ps(ix1,jx0);
 439             dy10             = _mm_sub_ps(iy1,jy0);
 440             dz10             = _mm_sub_ps(iz1,jz0);
 441             dx20             = _mm_sub_ps(ix2,jx0);
 442             dy20             = _mm_sub_ps(iy2,jy0);
 443             dz20             = _mm_sub_ps(iz2,jz0);
 444
 445             /* Calculate squared distance and things based on it */
 446             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 447             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 448             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 449
 450             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 451             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 452             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 453
 454             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 455             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 456             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 457
 458             /* Load parameters for j particles */
 459             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 460                                                               charge+jnrC+0,charge+jnrD+0);
 461             vdwjidx0A        = 2*vdwtype[jnrA+0];
 462             vdwjidx0B        = 2*vdwtype[jnrB+0];
 463             vdwjidx0C        = 2*vdwtype[jnrC+0];
 464             vdwjidx0D        = 2*vdwtype[jnrD+0];
 465
 466             fjx0             = _mm_setzero_ps();
 467             fjy0             = _mm_setzero_ps();
 468             fjz0             = _mm_setzero_ps();
 469
 470             /**************************
 471              * CALCULATE INTERACTIONS *
 472              **************************/
 473
 474             if (gmx_mm_any_lt(rsq00,rcutoff2))
 475             {
 476
 477             r00              = _mm_mul_ps(rsq00,rinv00);
 478             r00              = _mm_andnot_ps(dummy_mask,r00);
 479
 480             /* Compute parameters for interactions between i and j atoms */
 481             qq00             = _mm_mul_ps(iq0,jq0);
 482             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 483                                          vdwparam+vdwioffset0+vdwjidx0B,
 484                                          vdwparam+vdwioffset0+vdwjidx0C,
 485                                          vdwparam+vdwioffset0+vdwjidx0D,
 486                                          &c6_00,&c12_00);
 487
 488             /* Calculate table index by multiplying r with table scale and truncate to integer */
 489             rt               = _mm_mul_ps(r00,vftabscale);
 490             vfitab           = _mm_cvttps_epi32(rt);
 491             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 492             vfitab           = _mm_slli_epi32(vfitab,3);
 493
 494             /* REACTION-FIELD ELECTROSTATICS */
 495             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 496             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 497
 498             /* CUBIC SPLINE TABLE DISPERSION */
 499             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 500             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 501             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 502             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 503             _MM_TRANSPOSE4_PS(Y,F,G,H);
 504             Heps             = _mm_mul_ps(vfeps,H);
 505             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 506             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 507             vvdw6            = _mm_mul_ps(c6_00,VV);
 508             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 509             fvdw6            = _mm_mul_ps(c6_00,FF);
 510
 511             /* CUBIC SPLINE TABLE REPULSION */
 512             vfitab           = _mm_add_epi32(vfitab,ifour);
 513             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 514             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 515             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 516             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 517             _MM_TRANSPOSE4_PS(Y,F,G,H);
 518             Heps             = _mm_mul_ps(vfeps,H);
 519             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 520             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 521             vvdw12           = _mm_mul_ps(c12_00,VV);
 522             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 523             fvdw12           = _mm_mul_ps(c12_00,FF);
 524             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 525             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 526
 527             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 528
 529             /* Update potential sum for this i atom from the interaction with this j atom. */
 530             velec            = _mm_and_ps(velec,cutoff_mask);
 531             velec            = _mm_andnot_ps(dummy_mask,velec);
 532             velecsum         = _mm_add_ps(velecsum,velec);
 533             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 534             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 535             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 536
 537             fscal            = _mm_add_ps(felec,fvdw);
 538
 539             fscal            = _mm_and_ps(fscal,cutoff_mask);
 540
 541             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 542
 543             /* Calculate temporary vectorial force */
 544             tx               = _mm_mul_ps(fscal,dx00);
 545             ty               = _mm_mul_ps(fscal,dy00);
 546             tz               = _mm_mul_ps(fscal,dz00);
 547
 548             /* Update vectorial force */
 549             fix0             = _mm_add_ps(fix0,tx);
 550             fiy0             = _mm_add_ps(fiy0,ty);
 551             fiz0             = _mm_add_ps(fiz0,tz);
 552
 553             fjx0             = _mm_add_ps(fjx0,tx);
 554             fjy0             = _mm_add_ps(fjy0,ty);
 555             fjz0             = _mm_add_ps(fjz0,tz);
 556
 557             }
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             if (gmx_mm_any_lt(rsq10,rcutoff2))
 564             {
 565
 566             /* Compute parameters for interactions between i and j atoms */
 567             qq10             = _mm_mul_ps(iq1,jq0);
 568
 569             /* REACTION-FIELD ELECTROSTATICS */
 570             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 571             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 572
 573             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velec            = _mm_and_ps(velec,cutoff_mask);
 577             velec            = _mm_andnot_ps(dummy_mask,velec);
 578             velecsum         = _mm_add_ps(velecsum,velec);
 579
 580             fscal            = felec;
 581
 582             fscal            = _mm_and_ps(fscal,cutoff_mask);
 583
 584             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 585
 586             /* Calculate temporary vectorial force */
 587             tx               = _mm_mul_ps(fscal,dx10);
 588             ty               = _mm_mul_ps(fscal,dy10);
 589             tz               = _mm_mul_ps(fscal,dz10);
 590
 591             /* Update vectorial force */
 592             fix1             = _mm_add_ps(fix1,tx);
 593             fiy1             = _mm_add_ps(fiy1,ty);
 594             fiz1             = _mm_add_ps(fiz1,tz);
 595
 596             fjx0             = _mm_add_ps(fjx0,tx);
 597             fjy0             = _mm_add_ps(fjy0,ty);
 598             fjz0             = _mm_add_ps(fjz0,tz);
 599
 600             }
 601
 602             /**************************
 603              * CALCULATE INTERACTIONS *
 604              **************************/
 605
 606             if (gmx_mm_any_lt(rsq20,rcutoff2))
 607             {
 608
 609             /* Compute parameters for interactions between i and j atoms */
 610             qq20             = _mm_mul_ps(iq2,jq0);
 611
 612             /* REACTION-FIELD ELECTROSTATICS */
 613             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 614             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 615
 616             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 617
 618             /* Update potential sum for this i atom from the interaction with this j atom. */
 619             velec            = _mm_and_ps(velec,cutoff_mask);
 620             velec            = _mm_andnot_ps(dummy_mask,velec);
 621             velecsum         = _mm_add_ps(velecsum,velec);
 622
 623             fscal            = felec;
 624
 625             fscal            = _mm_and_ps(fscal,cutoff_mask);
 626
 627             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 628
 629             /* Calculate temporary vectorial force */
 630             tx               = _mm_mul_ps(fscal,dx20);
 631             ty               = _mm_mul_ps(fscal,dy20);
 632             tz               = _mm_mul_ps(fscal,dz20);
 633
 634             /* Update vectorial force */
 635             fix2             = _mm_add_ps(fix2,tx);
 636             fiy2             = _mm_add_ps(fiy2,ty);
 637             fiz2             = _mm_add_ps(fiz2,tz);
 638
 639             fjx0             = _mm_add_ps(fjx0,tx);
 640             fjy0             = _mm_add_ps(fjy0,ty);
 641             fjz0             = _mm_add_ps(fjz0,tz);
 642
 643             }
 644
 645             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 646             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 647             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 648             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 649
 650             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 651
 652             /* Inner loop uses 145 flops */
 653         }
 654
 655         /* End of innermost loop */
 656
 657         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 658                                               f+i_coord_offset,fshift+i_shift_offset);
 659
 660         ggid                        = gid[iidx];
 661         /* Update potential energies */
 662         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 663         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 664
 665         /* Increment number of inner iterations */
 666         inneriter                  += j_index_end - j_index_start;
 667
 668         /* Outer loop uses 20 flops */
 669     }
 670
 671     /* Increment number of outer iterations */
 672     outeriter        += nri;
 673
 674     /* Update outer/inner flops */
 675
 676     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*145);
 677 }
 678 /*
 679  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse2_single
 680  * Electrostatics interaction: ReactionField
 681  * VdW interaction:            CubicSplineTable
 682  * Geometry:                   Water3-Particle
 683  * Calculate force/pot:        Force
 684  */
 685 void
 686 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_sse2_single
 687                     (t_nblist * gmx_restrict                nlist,
 688                      rvec * gmx_restrict                    xx,
 689                      rvec * gmx_restrict                    ff,
 690                      t_forcerec * gmx_restrict              fr,
 691                      t_mdatoms * gmx_restrict               mdatoms,
 692                      nb_kernel_data_t * gmx_restrict        kernel_data,
 693                      t_nrnb * gmx_restrict                  nrnb)
 694 {
 695     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 696      * just 0 for non-waters.
 697      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 698      * jnr indices corresponding to data put in the four positions in the SIMD register.
 699      */
 700     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 701     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 702     int              jnrA,jnrB,jnrC,jnrD;
 703     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 704     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 705     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 706     real             rcutoff_scalar;
 707     real             *shiftvec,*fshift,*x,*f;
 708     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 709     real             scratch[4*DIM];
 710     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 711     int              vdwioffset0;
 712     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 713     int              vdwioffset1;
 714     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 715     int              vdwioffset2;
 716     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 717     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 718     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 719     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 720     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 721     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 722     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 723     real             *charge;
 724     int              nvdwtype;
 725     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 726     int              *vdwtype;
 727     real             *vdwparam;
 728     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 729     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 730     __m128i          vfitab;
 731     __m128i          ifour       = _mm_set1_epi32(4);
 732     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 733     real             *vftab;
 734     __m128           dummy_mask,cutoff_mask;
 735     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 736     __m128           one     = _mm_set1_ps(1.0);
 737     __m128           two     = _mm_set1_ps(2.0);
 738     x                = xx[0];
 739     f                = ff[0];
 740
 741     nri              = nlist->nri;
 742     iinr             = nlist->iinr;
 743     jindex           = nlist->jindex;
 744     jjnr             = nlist->jjnr;
 745     shiftidx         = nlist->shift;
 746     gid              = nlist->gid;
 747     shiftvec         = fr->shift_vec[0];
 748     fshift           = fr->fshift[0];
 749     facel            = _mm_set1_ps(fr->epsfac);
 750     charge           = mdatoms->chargeA;
 751     krf              = _mm_set1_ps(fr->ic->k_rf);
 752     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 753     crf              = _mm_set1_ps(fr->ic->c_rf);
 754     nvdwtype         = fr->ntype;
 755     vdwparam         = fr->nbfp;
 756     vdwtype          = mdatoms->typeA;
 757
 758     vftab            = kernel_data->table_vdw->data;
 759     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 760
 761     /* Setup water-specific parameters */
 762     inr              = nlist->iinr[0];
 763     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 764     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 765     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 766     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 767
 768     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 769     rcutoff_scalar   = fr->rcoulomb;
 770     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 771     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 772
 773     /* Avoid stupid compiler warnings */
 774     jnrA = jnrB = jnrC = jnrD = 0;
 775     j_coord_offsetA = 0;
 776     j_coord_offsetB = 0;
 777     j_coord_offsetC = 0;
 778     j_coord_offsetD = 0;
 779
 780     outeriter        = 0;
 781     inneriter        = 0;
 782
 783     for(iidx=0;iidx<4*DIM;iidx++)
 784     {
 785         scratch[iidx] = 0.0;
 786     }
 787
 788     /* Start outer loop over neighborlists */
 789     for(iidx=0; iidx<nri; iidx++)
 790     {
 791         /* Load shift vector for this list */
 792         i_shift_offset   = DIM*shiftidx[iidx];
 793
 794         /* Load limits for loop over neighbors */
 795         j_index_start    = jindex[iidx];
 796         j_index_end      = jindex[iidx+1];
 797
 798         /* Get outer coordinate index */
 799         inr              = iinr[iidx];
 800         i_coord_offset   = DIM*inr;
 801
 802         /* Load i particle coords and add shift vector */
 803         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 804                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 805
 806         fix0             = _mm_setzero_ps();
 807         fiy0             = _mm_setzero_ps();
 808         fiz0             = _mm_setzero_ps();
 809         fix1             = _mm_setzero_ps();
 810         fiy1             = _mm_setzero_ps();
 811         fiz1             = _mm_setzero_ps();
 812         fix2             = _mm_setzero_ps();
 813         fiy2             = _mm_setzero_ps();
 814         fiz2             = _mm_setzero_ps();
 815
 816         /* Start inner kernel loop */
 817         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 818         {
 819
 820             /* Get j neighbor index, and coordinate index */
 821             jnrA             = jjnr[jidx];
 822             jnrB             = jjnr[jidx+1];
 823             jnrC             = jjnr[jidx+2];
 824             jnrD             = jjnr[jidx+3];
 825             j_coord_offsetA  = DIM*jnrA;
 826             j_coord_offsetB  = DIM*jnrB;
 827             j_coord_offsetC  = DIM*jnrC;
 828             j_coord_offsetD  = DIM*jnrD;
 829
 830             /* load j atom coordinates */
 831             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 832                                               x+j_coord_offsetC,x+j_coord_offsetD,
 833                                               &jx0,&jy0,&jz0);
 834
 835             /* Calculate displacement vector */
 836             dx00             = _mm_sub_ps(ix0,jx0);
 837             dy00             = _mm_sub_ps(iy0,jy0);
 838             dz00             = _mm_sub_ps(iz0,jz0);
 839             dx10             = _mm_sub_ps(ix1,jx0);
 840             dy10             = _mm_sub_ps(iy1,jy0);
 841             dz10             = _mm_sub_ps(iz1,jz0);
 842             dx20             = _mm_sub_ps(ix2,jx0);
 843             dy20             = _mm_sub_ps(iy2,jy0);
 844             dz20             = _mm_sub_ps(iz2,jz0);
 845
 846             /* Calculate squared distance and things based on it */
 847             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 848             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 849             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 850
 851             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 852             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 853             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 854
 855             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 856             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 857             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 858
 859             /* Load parameters for j particles */
 860             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 861                                                               charge+jnrC+0,charge+jnrD+0);
 862             vdwjidx0A        = 2*vdwtype[jnrA+0];
 863             vdwjidx0B        = 2*vdwtype[jnrB+0];
 864             vdwjidx0C        = 2*vdwtype[jnrC+0];
 865             vdwjidx0D        = 2*vdwtype[jnrD+0];
 866
 867             fjx0             = _mm_setzero_ps();
 868             fjy0             = _mm_setzero_ps();
 869             fjz0             = _mm_setzero_ps();
 870
 871             /**************************
 872              * CALCULATE INTERACTIONS *
 873              **************************/
 874
 875             if (gmx_mm_any_lt(rsq00,rcutoff2))
 876             {
 877
 878             r00              = _mm_mul_ps(rsq00,rinv00);
 879
 880             /* Compute parameters for interactions between i and j atoms */
 881             qq00             = _mm_mul_ps(iq0,jq0);
 882             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 883                                          vdwparam+vdwioffset0+vdwjidx0B,
 884                                          vdwparam+vdwioffset0+vdwjidx0C,
 885                                          vdwparam+vdwioffset0+vdwjidx0D,
 886                                          &c6_00,&c12_00);
 887
 888             /* Calculate table index by multiplying r with table scale and truncate to integer */
 889             rt               = _mm_mul_ps(r00,vftabscale);
 890             vfitab           = _mm_cvttps_epi32(rt);
 891             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 892             vfitab           = _mm_slli_epi32(vfitab,3);
 893
 894             /* REACTION-FIELD ELECTROSTATICS */
 895             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 896
 897             /* CUBIC SPLINE TABLE DISPERSION */
 898             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 899             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 900             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 901             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 902             _MM_TRANSPOSE4_PS(Y,F,G,H);
 903             Heps             = _mm_mul_ps(vfeps,H);
 904             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 905             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 906             fvdw6            = _mm_mul_ps(c6_00,FF);
 907
 908             /* CUBIC SPLINE TABLE REPULSION */
 909             vfitab           = _mm_add_epi32(vfitab,ifour);
 910             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 911             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 912             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 913             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 914             _MM_TRANSPOSE4_PS(Y,F,G,H);
 915             Heps             = _mm_mul_ps(vfeps,H);
 916             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 917             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 918             fvdw12           = _mm_mul_ps(c12_00,FF);
 919             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 920
 921             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 922
 923             fscal            = _mm_add_ps(felec,fvdw);
 924
 925             fscal            = _mm_and_ps(fscal,cutoff_mask);
 926
 927             /* Calculate temporary vectorial force */
 928             tx               = _mm_mul_ps(fscal,dx00);
 929             ty               = _mm_mul_ps(fscal,dy00);
 930             tz               = _mm_mul_ps(fscal,dz00);
 931
 932             /* Update vectorial force */
 933             fix0             = _mm_add_ps(fix0,tx);
 934             fiy0             = _mm_add_ps(fiy0,ty);
 935             fiz0             = _mm_add_ps(fiz0,tz);
 936
 937             fjx0             = _mm_add_ps(fjx0,tx);
 938             fjy0             = _mm_add_ps(fjy0,ty);
 939             fjz0             = _mm_add_ps(fjz0,tz);
 940
 941             }
 942
 943             /**************************
 944              * CALCULATE INTERACTIONS *
 945              **************************/
 946
 947             if (gmx_mm_any_lt(rsq10,rcutoff2))
 948             {
 949
 950             /* Compute parameters for interactions between i and j atoms */
 951             qq10             = _mm_mul_ps(iq1,jq0);
 952
 953             /* REACTION-FIELD ELECTROSTATICS */
 954             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 955
 956             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 957
 958             fscal            = felec;
 959
 960             fscal            = _mm_and_ps(fscal,cutoff_mask);
 961
 962             /* Calculate temporary vectorial force */
 963             tx               = _mm_mul_ps(fscal,dx10);
 964             ty               = _mm_mul_ps(fscal,dy10);
 965             tz               = _mm_mul_ps(fscal,dz10);
 966
 967             /* Update vectorial force */
 968             fix1             = _mm_add_ps(fix1,tx);
 969             fiy1             = _mm_add_ps(fiy1,ty);
 970             fiz1             = _mm_add_ps(fiz1,tz);
 971
 972             fjx0             = _mm_add_ps(fjx0,tx);
 973             fjy0             = _mm_add_ps(fjy0,ty);
 974             fjz0             = _mm_add_ps(fjz0,tz);
 975
 976             }
 977
 978             /**************************
 979              * CALCULATE INTERACTIONS *
 980              **************************/
 981
 982             if (gmx_mm_any_lt(rsq20,rcutoff2))
 983             {
 984
 985             /* Compute parameters for interactions between i and j atoms */
 986             qq20             = _mm_mul_ps(iq2,jq0);
 987
 988             /* REACTION-FIELD ELECTROSTATICS */
 989             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 990
 991             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 992
 993             fscal            = felec;
 994
 995             fscal            = _mm_and_ps(fscal,cutoff_mask);
 996
 997             /* Calculate temporary vectorial force */
 998             tx               = _mm_mul_ps(fscal,dx20);
 999             ty               = _mm_mul_ps(fscal,dy20);
1000             tz               = _mm_mul_ps(fscal,dz20);
1001
1002             /* Update vectorial force */
1003             fix2             = _mm_add_ps(fix2,tx);
1004             fiy2             = _mm_add_ps(fiy2,ty);
1005             fiz2             = _mm_add_ps(fiz2,tz);
1006
1007             fjx0             = _mm_add_ps(fjx0,tx);
1008             fjy0             = _mm_add_ps(fjy0,ty);
1009             fjz0             = _mm_add_ps(fjz0,tz);
1010
1011             }
1012
1013             fjptrA             = f+j_coord_offsetA;
1014             fjptrB             = f+j_coord_offsetB;
1015             fjptrC             = f+j_coord_offsetC;
1016             fjptrD             = f+j_coord_offsetD;
1017
1018             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1019
1020             /* Inner loop uses 117 flops */
1021         }
1022
1023         if(jidx<j_index_end)
1024         {
1025
1026             /* Get j neighbor index, and coordinate index */
1027             jnrlistA         = jjnr[jidx];
1028             jnrlistB         = jjnr[jidx+1];
1029             jnrlistC         = jjnr[jidx+2];
1030             jnrlistD         = jjnr[jidx+3];
1031             /* Sign of each element will be negative for non-real atoms.
1032              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1033              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1034              */
1035             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1036             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1037             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1038             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1039             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1040             j_coord_offsetA  = DIM*jnrA;
1041             j_coord_offsetB  = DIM*jnrB;
1042             j_coord_offsetC  = DIM*jnrC;
1043             j_coord_offsetD  = DIM*jnrD;
1044
1045             /* load j atom coordinates */
1046             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1047                                               x+j_coord_offsetC,x+j_coord_offsetD,
1048                                               &jx0,&jy0,&jz0);
1049
1050             /* Calculate displacement vector */
1051             dx00             = _mm_sub_ps(ix0,jx0);
1052             dy00             = _mm_sub_ps(iy0,jy0);
1053             dz00             = _mm_sub_ps(iz0,jz0);
1054             dx10             = _mm_sub_ps(ix1,jx0);
1055             dy10             = _mm_sub_ps(iy1,jy0);
1056             dz10             = _mm_sub_ps(iz1,jz0);
1057             dx20             = _mm_sub_ps(ix2,jx0);
1058             dy20             = _mm_sub_ps(iy2,jy0);
1059             dz20             = _mm_sub_ps(iz2,jz0);
1060
1061             /* Calculate squared distance and things based on it */
1062             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1063             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1064             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1065
1066             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1067             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1068             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1069
1070             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1071             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1072             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1073
1074             /* Load parameters for j particles */
1075             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1076                                                               charge+jnrC+0,charge+jnrD+0);
1077             vdwjidx0A        = 2*vdwtype[jnrA+0];
1078             vdwjidx0B        = 2*vdwtype[jnrB+0];
1079             vdwjidx0C        = 2*vdwtype[jnrC+0];
1080             vdwjidx0D        = 2*vdwtype[jnrD+0];
1081
1082             fjx0             = _mm_setzero_ps();
1083             fjy0             = _mm_setzero_ps();
1084             fjz0             = _mm_setzero_ps();
1085
1086             /**************************
1087              * CALCULATE INTERACTIONS *
1088              **************************/
1089
1090             if (gmx_mm_any_lt(rsq00,rcutoff2))
1091             {
1092
1093             r00              = _mm_mul_ps(rsq00,rinv00);
1094             r00              = _mm_andnot_ps(dummy_mask,r00);
1095
1096             /* Compute parameters for interactions between i and j atoms */
1097             qq00             = _mm_mul_ps(iq0,jq0);
1098             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1099                                          vdwparam+vdwioffset0+vdwjidx0B,
1100                                          vdwparam+vdwioffset0+vdwjidx0C,
1101                                          vdwparam+vdwioffset0+vdwjidx0D,
1102                                          &c6_00,&c12_00);
1103
1104             /* Calculate table index by multiplying r with table scale and truncate to integer */
1105             rt               = _mm_mul_ps(r00,vftabscale);
1106             vfitab           = _mm_cvttps_epi32(rt);
1107             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1108             vfitab           = _mm_slli_epi32(vfitab,3);
1109
1110             /* REACTION-FIELD ELECTROSTATICS */
1111             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1112
1113             /* CUBIC SPLINE TABLE DISPERSION */
1114             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1115             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1116             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1117             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1118             _MM_TRANSPOSE4_PS(Y,F,G,H);
1119             Heps             = _mm_mul_ps(vfeps,H);
1120             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1121             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1122             fvdw6            = _mm_mul_ps(c6_00,FF);
1123
1124             /* CUBIC SPLINE TABLE REPULSION */
1125             vfitab           = _mm_add_epi32(vfitab,ifour);
1126             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1127             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1128             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1129             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1130             _MM_TRANSPOSE4_PS(Y,F,G,H);
1131             Heps             = _mm_mul_ps(vfeps,H);
1132             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1133             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1134             fvdw12           = _mm_mul_ps(c12_00,FF);
1135             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1136
1137             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1138
1139             fscal            = _mm_add_ps(felec,fvdw);
1140
1141             fscal            = _mm_and_ps(fscal,cutoff_mask);
1142
1143             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1144
1145             /* Calculate temporary vectorial force */
1146             tx               = _mm_mul_ps(fscal,dx00);
1147             ty               = _mm_mul_ps(fscal,dy00);
1148             tz               = _mm_mul_ps(fscal,dz00);
1149
1150             /* Update vectorial force */
1151             fix0             = _mm_add_ps(fix0,tx);
1152             fiy0             = _mm_add_ps(fiy0,ty);
1153             fiz0             = _mm_add_ps(fiz0,tz);
1154
1155             fjx0             = _mm_add_ps(fjx0,tx);
1156             fjy0             = _mm_add_ps(fjy0,ty);
1157             fjz0             = _mm_add_ps(fjz0,tz);
1158
1159             }
1160
1161             /**************************
1162              * CALCULATE INTERACTIONS *
1163              **************************/
1164
1165             if (gmx_mm_any_lt(rsq10,rcutoff2))
1166             {
1167
1168             /* Compute parameters for interactions between i and j atoms */
1169             qq10             = _mm_mul_ps(iq1,jq0);
1170
1171             /* REACTION-FIELD ELECTROSTATICS */
1172             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1173
1174             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1175
1176             fscal            = felec;
1177
1178             fscal            = _mm_and_ps(fscal,cutoff_mask);
1179
1180             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1181
1182             /* Calculate temporary vectorial force */
1183             tx               = _mm_mul_ps(fscal,dx10);
1184             ty               = _mm_mul_ps(fscal,dy10);
1185             tz               = _mm_mul_ps(fscal,dz10);
1186
1187             /* Update vectorial force */
1188             fix1             = _mm_add_ps(fix1,tx);
1189             fiy1             = _mm_add_ps(fiy1,ty);
1190             fiz1             = _mm_add_ps(fiz1,tz);
1191
1192             fjx0             = _mm_add_ps(fjx0,tx);
1193             fjy0             = _mm_add_ps(fjy0,ty);
1194             fjz0             = _mm_add_ps(fjz0,tz);
1195
1196             }
1197
1198             /**************************
1199              * CALCULATE INTERACTIONS *
1200              **************************/
1201
1202             if (gmx_mm_any_lt(rsq20,rcutoff2))
1203             {
1204
1205             /* Compute parameters for interactions between i and j atoms */
1206             qq20             = _mm_mul_ps(iq2,jq0);
1207
1208             /* REACTION-FIELD ELECTROSTATICS */
1209             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1210
1211             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1212
1213             fscal            = felec;
1214
1215             fscal            = _mm_and_ps(fscal,cutoff_mask);
1216
1217             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1218
1219             /* Calculate temporary vectorial force */
1220             tx               = _mm_mul_ps(fscal,dx20);
1221             ty               = _mm_mul_ps(fscal,dy20);
1222             tz               = _mm_mul_ps(fscal,dz20);
1223
1224             /* Update vectorial force */
1225             fix2             = _mm_add_ps(fix2,tx);
1226             fiy2             = _mm_add_ps(fiy2,ty);
1227             fiz2             = _mm_add_ps(fiz2,tz);
1228
1229             fjx0             = _mm_add_ps(fjx0,tx);
1230             fjy0             = _mm_add_ps(fjy0,ty);
1231             fjz0             = _mm_add_ps(fjz0,tz);
1232
1233             }
1234
1235             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1236             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1237             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1238             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1239
1240             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1241
1242             /* Inner loop uses 118 flops */
1243         }
1244
1245         /* End of innermost loop */
1246
1247         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1248                                               f+i_coord_offset,fshift+i_shift_offset);
1249
1250         /* Increment number of inner iterations */
1251         inneriter                  += j_index_end - j_index_start;
1252
1253         /* Outer loop uses 18 flops */
1254     }
1255
1256     /* Increment number of outer iterations */
1257     outeriter        += nri;
1258
1259     /* Update outer/inner flops */
1260
1261     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118);
1262 }