src/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_avx_128_fma_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_avx_128_fma_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 AVX_128, 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           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              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  80     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  81     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  82     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  83     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  84     real             *charge;
  85     int              nvdwtype;
  86     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  90     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  91     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  92     real             rswitch_scalar,d_scalar;
  93     __m128           dummy_mask,cutoff_mask;
  94     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  95     __m128           one     = _mm_set1_ps(1.0);
  96     __m128           two     = _mm_set1_ps(2.0);
  97     x                = xx[0];
  98     f                = ff[0];
  99
 100     nri              = nlist->nri;
 101     iinr             = nlist->iinr;
 102     jindex           = nlist->jindex;
 103     jjnr             = nlist->jjnr;
 104     shiftidx         = nlist->shift;
 105     gid              = nlist->gid;
 106     shiftvec         = fr->shift_vec[0];
 107     fshift           = fr->fshift[0];
 108     facel            = _mm_set1_ps(fr->epsfac);
 109     charge           = mdatoms->chargeA;
 110     krf              = _mm_set1_ps(fr->ic->k_rf);
 111     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 112     crf              = _mm_set1_ps(fr->ic->c_rf);
 113     nvdwtype         = fr->ntype;
 114     vdwparam         = fr->nbfp;
 115     vdwtype          = mdatoms->typeA;
 116
 117     /* Setup water-specific parameters */
 118     inr              = nlist->iinr[0];
 119     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 120     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 121     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 122     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 123
 124     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 125     rcutoff_scalar   = fr->rcoulomb;
 126     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 127     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 128
 129     rswitch_scalar   = fr->rvdw_switch;
 130     rswitch          = _mm_set1_ps(rswitch_scalar);
 131     /* Setup switch parameters */
 132     d_scalar         = rcutoff_scalar-rswitch_scalar;
 133     d                = _mm_set1_ps(d_scalar);
 134     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 135     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 136     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 137     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 138     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 139     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = jnrC = jnrD = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145     j_coord_offsetC = 0;
 146     j_coord_offsetD = 0;
 147
 148     outeriter        = 0;
 149     inneriter        = 0;
 150
 151     for(iidx=0;iidx<4*DIM;iidx++)
 152     {
 153         scratch[iidx] = 0.0;
 154     }
 155
 156     /* Start outer loop over neighborlists */
 157     for(iidx=0; iidx<nri; iidx++)
 158     {
 159         /* Load shift vector for this list */
 160         i_shift_offset   = DIM*shiftidx[iidx];
 161
 162         /* Load limits for loop over neighbors */
 163         j_index_start    = jindex[iidx];
 164         j_index_end      = jindex[iidx+1];
 165
 166         /* Get outer coordinate index */
 167         inr              = iinr[iidx];
 168         i_coord_offset   = DIM*inr;
 169
 170         /* Load i particle coords and add shift vector */
 171         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 172                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 173
 174         fix0             = _mm_setzero_ps();
 175         fiy0             = _mm_setzero_ps();
 176         fiz0             = _mm_setzero_ps();
 177         fix1             = _mm_setzero_ps();
 178         fiy1             = _mm_setzero_ps();
 179         fiz1             = _mm_setzero_ps();
 180         fix2             = _mm_setzero_ps();
 181         fiy2             = _mm_setzero_ps();
 182         fiz2             = _mm_setzero_ps();
 183         fix3             = _mm_setzero_ps();
 184         fiy3             = _mm_setzero_ps();
 185         fiz3             = _mm_setzero_ps();
 186
 187         /* Reset potential sums */
 188         velecsum         = _mm_setzero_ps();
 189         vvdwsum          = _mm_setzero_ps();
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 193         {
 194
 195             /* Get j neighbor index, and coordinate index */
 196             jnrA             = jjnr[jidx];
 197             jnrB             = jjnr[jidx+1];
 198             jnrC             = jjnr[jidx+2];
 199             jnrD             = jjnr[jidx+3];
 200             j_coord_offsetA  = DIM*jnrA;
 201             j_coord_offsetB  = DIM*jnrB;
 202             j_coord_offsetC  = DIM*jnrC;
 203             j_coord_offsetD  = DIM*jnrD;
 204
 205             /* load j atom coordinates */
 206             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 207                                               x+j_coord_offsetC,x+j_coord_offsetD,
 208                                               &jx0,&jy0,&jz0);
 209
 210             /* Calculate displacement vector */
 211             dx00             = _mm_sub_ps(ix0,jx0);
 212             dy00             = _mm_sub_ps(iy0,jy0);
 213             dz00             = _mm_sub_ps(iz0,jz0);
 214             dx10             = _mm_sub_ps(ix1,jx0);
 215             dy10             = _mm_sub_ps(iy1,jy0);
 216             dz10             = _mm_sub_ps(iz1,jz0);
 217             dx20             = _mm_sub_ps(ix2,jx0);
 218             dy20             = _mm_sub_ps(iy2,jy0);
 219             dz20             = _mm_sub_ps(iz2,jz0);
 220             dx30             = _mm_sub_ps(ix3,jx0);
 221             dy30             = _mm_sub_ps(iy3,jy0);
 222             dz30             = _mm_sub_ps(iz3,jz0);
 223
 224             /* Calculate squared distance and things based on it */
 225             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 226             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 227             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 228             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 229
 230             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 231             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 232             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 233             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 234
 235             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 236             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 237             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 238             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 239
 240             /* Load parameters for j particles */
 241             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 242                                                               charge+jnrC+0,charge+jnrD+0);
 243             vdwjidx0A        = 2*vdwtype[jnrA+0];
 244             vdwjidx0B        = 2*vdwtype[jnrB+0];
 245             vdwjidx0C        = 2*vdwtype[jnrC+0];
 246             vdwjidx0D        = 2*vdwtype[jnrD+0];
 247
 248             fjx0             = _mm_setzero_ps();
 249             fjy0             = _mm_setzero_ps();
 250             fjz0             = _mm_setzero_ps();
 251
 252             /**************************
 253              * CALCULATE INTERACTIONS *
 254              **************************/
 255
 256             if (gmx_mm_any_lt(rsq00,rcutoff2))
 257             {
 258
 259             r00              = _mm_mul_ps(rsq00,rinv00);
 260
 261             /* Compute parameters for interactions between i and j atoms */
 262             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 263                                          vdwparam+vdwioffset0+vdwjidx0B,
 264                                          vdwparam+vdwioffset0+vdwjidx0C,
 265                                          vdwparam+vdwioffset0+vdwjidx0D,
 266                                          &c6_00,&c12_00);
 267
 268             /* LENNARD-JONES DISPERSION/REPULSION */
 269
 270             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 271             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 272             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 273             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 274             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 275
 276             d                = _mm_sub_ps(r00,rswitch);
 277             d                = _mm_max_ps(d,_mm_setzero_ps());
 278             d2               = _mm_mul_ps(d,d);
 279             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
 280
 281             dsw              = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
 282
 283             /* Evaluate switch function */
 284             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 285             fvdw             = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 286             vvdw             = _mm_mul_ps(vvdw,sw);
 287             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 288
 289             /* Update potential sum for this i atom from the interaction with this j atom. */
 290             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 291             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 292
 293             fscal            = fvdw;
 294
 295             fscal            = _mm_and_ps(fscal,cutoff_mask);
 296
 297              /* Update vectorial force */
 298             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 299             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 300             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 301
 302             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 303             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 304             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 305
 306             }
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             if (gmx_mm_any_lt(rsq10,rcutoff2))
 313             {
 314
 315             /* Compute parameters for interactions between i and j atoms */
 316             qq10             = _mm_mul_ps(iq1,jq0);
 317
 318             /* REACTION-FIELD ELECTROSTATICS */
 319             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 320             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 321
 322             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 323
 324             /* Update potential sum for this i atom from the interaction with this j atom. */
 325             velec            = _mm_and_ps(velec,cutoff_mask);
 326             velecsum         = _mm_add_ps(velecsum,velec);
 327
 328             fscal            = felec;
 329
 330             fscal            = _mm_and_ps(fscal,cutoff_mask);
 331
 332              /* Update vectorial force */
 333             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 334             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 335             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 336
 337             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 338             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 339             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 340
 341             }
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             if (gmx_mm_any_lt(rsq20,rcutoff2))
 348             {
 349
 350             /* Compute parameters for interactions between i and j atoms */
 351             qq20             = _mm_mul_ps(iq2,jq0);
 352
 353             /* REACTION-FIELD ELECTROSTATICS */
 354             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 355             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 356
 357             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             velec            = _mm_and_ps(velec,cutoff_mask);
 361             velecsum         = _mm_add_ps(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365             fscal            = _mm_and_ps(fscal,cutoff_mask);
 366
 367              /* Update vectorial force */
 368             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 369             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 370             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 371
 372             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 373             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 374             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 375
 376             }
 377
 378             /**************************
 379              * CALCULATE INTERACTIONS *
 380              **************************/
 381
 382             if (gmx_mm_any_lt(rsq30,rcutoff2))
 383             {
 384
 385             /* Compute parameters for interactions between i and j atoms */
 386             qq30             = _mm_mul_ps(iq3,jq0);
 387
 388             /* REACTION-FIELD ELECTROSTATICS */
 389             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
 390             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
 391
 392             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 393
 394             /* Update potential sum for this i atom from the interaction with this j atom. */
 395             velec            = _mm_and_ps(velec,cutoff_mask);
 396             velecsum         = _mm_add_ps(velecsum,velec);
 397
 398             fscal            = felec;
 399
 400             fscal            = _mm_and_ps(fscal,cutoff_mask);
 401
 402              /* Update vectorial force */
 403             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 404             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 405             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 406
 407             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 408             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 409             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 410
 411             }
 412
 413             fjptrA             = f+j_coord_offsetA;
 414             fjptrB             = f+j_coord_offsetB;
 415             fjptrC             = f+j_coord_offsetC;
 416             fjptrD             = f+j_coord_offsetD;
 417
 418             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 419
 420             /* Inner loop uses 179 flops */
 421         }
 422
 423         if(jidx<j_index_end)
 424         {
 425
 426             /* Get j neighbor index, and coordinate index */
 427             jnrlistA         = jjnr[jidx];
 428             jnrlistB         = jjnr[jidx+1];
 429             jnrlistC         = jjnr[jidx+2];
 430             jnrlistD         = jjnr[jidx+3];
 431             /* Sign of each element will be negative for non-real atoms.
 432              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 433              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 434              */
 435             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 436             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 437             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 438             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 439             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 440             j_coord_offsetA  = DIM*jnrA;
 441             j_coord_offsetB  = DIM*jnrB;
 442             j_coord_offsetC  = DIM*jnrC;
 443             j_coord_offsetD  = DIM*jnrD;
 444
 445             /* load j atom coordinates */
 446             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 447                                               x+j_coord_offsetC,x+j_coord_offsetD,
 448                                               &jx0,&jy0,&jz0);
 449
 450             /* Calculate displacement vector */
 451             dx00             = _mm_sub_ps(ix0,jx0);
 452             dy00             = _mm_sub_ps(iy0,jy0);
 453             dz00             = _mm_sub_ps(iz0,jz0);
 454             dx10             = _mm_sub_ps(ix1,jx0);
 455             dy10             = _mm_sub_ps(iy1,jy0);
 456             dz10             = _mm_sub_ps(iz1,jz0);
 457             dx20             = _mm_sub_ps(ix2,jx0);
 458             dy20             = _mm_sub_ps(iy2,jy0);
 459             dz20             = _mm_sub_ps(iz2,jz0);
 460             dx30             = _mm_sub_ps(ix3,jx0);
 461             dy30             = _mm_sub_ps(iy3,jy0);
 462             dz30             = _mm_sub_ps(iz3,jz0);
 463
 464             /* Calculate squared distance and things based on it */
 465             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 466             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 467             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 468             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 469
 470             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 471             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 472             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 473             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 474
 475             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 476             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 477             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 478             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 479
 480             /* Load parameters for j particles */
 481             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 482                                                               charge+jnrC+0,charge+jnrD+0);
 483             vdwjidx0A        = 2*vdwtype[jnrA+0];
 484             vdwjidx0B        = 2*vdwtype[jnrB+0];
 485             vdwjidx0C        = 2*vdwtype[jnrC+0];
 486             vdwjidx0D        = 2*vdwtype[jnrD+0];
 487
 488             fjx0             = _mm_setzero_ps();
 489             fjy0             = _mm_setzero_ps();
 490             fjz0             = _mm_setzero_ps();
 491
 492             /**************************
 493              * CALCULATE INTERACTIONS *
 494              **************************/
 495
 496             if (gmx_mm_any_lt(rsq00,rcutoff2))
 497             {
 498
 499             r00              = _mm_mul_ps(rsq00,rinv00);
 500             r00              = _mm_andnot_ps(dummy_mask,r00);
 501
 502             /* Compute parameters for interactions between i and j atoms */
 503             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 504                                          vdwparam+vdwioffset0+vdwjidx0B,
 505                                          vdwparam+vdwioffset0+vdwjidx0C,
 506                                          vdwparam+vdwioffset0+vdwjidx0D,
 507                                          &c6_00,&c12_00);
 508
 509             /* LENNARD-JONES DISPERSION/REPULSION */
 510
 511             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 512             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 513             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 514             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 515             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 516
 517             d                = _mm_sub_ps(r00,rswitch);
 518             d                = _mm_max_ps(d,_mm_setzero_ps());
 519             d2               = _mm_mul_ps(d,d);
 520             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
 521
 522             dsw              = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
 523
 524             /* Evaluate switch function */
 525             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 526             fvdw             = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 527             vvdw             = _mm_mul_ps(vvdw,sw);
 528             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 529
 530             /* Update potential sum for this i atom from the interaction with this j atom. */
 531             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 532             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 533             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 534
 535             fscal            = fvdw;
 536
 537             fscal            = _mm_and_ps(fscal,cutoff_mask);
 538
 539             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 540
 541              /* Update vectorial force */
 542             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 543             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 544             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 545
 546             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 547             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 548             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 549
 550             }
 551
 552             /**************************
 553              * CALCULATE INTERACTIONS *
 554              **************************/
 555
 556             if (gmx_mm_any_lt(rsq10,rcutoff2))
 557             {
 558
 559             /* Compute parameters for interactions between i and j atoms */
 560             qq10             = _mm_mul_ps(iq1,jq0);
 561
 562             /* REACTION-FIELD ELECTROSTATICS */
 563             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 564             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 565
 566             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 567
 568             /* Update potential sum for this i atom from the interaction with this j atom. */
 569             velec            = _mm_and_ps(velec,cutoff_mask);
 570             velec            = _mm_andnot_ps(dummy_mask,velec);
 571             velecsum         = _mm_add_ps(velecsum,velec);
 572
 573             fscal            = felec;
 574
 575             fscal            = _mm_and_ps(fscal,cutoff_mask);
 576
 577             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 578
 579              /* Update vectorial force */
 580             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 581             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 582             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 583
 584             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 585             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 586             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 587
 588             }
 589
 590             /**************************
 591              * CALCULATE INTERACTIONS *
 592              **************************/
 593
 594             if (gmx_mm_any_lt(rsq20,rcutoff2))
 595             {
 596
 597             /* Compute parameters for interactions between i and j atoms */
 598             qq20             = _mm_mul_ps(iq2,jq0);
 599
 600             /* REACTION-FIELD ELECTROSTATICS */
 601             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 602             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 603
 604             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 605
 606             /* Update potential sum for this i atom from the interaction with this j atom. */
 607             velec            = _mm_and_ps(velec,cutoff_mask);
 608             velec            = _mm_andnot_ps(dummy_mask,velec);
 609             velecsum         = _mm_add_ps(velecsum,velec);
 610
 611             fscal            = felec;
 612
 613             fscal            = _mm_and_ps(fscal,cutoff_mask);
 614
 615             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 616
 617              /* Update vectorial force */
 618             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 619             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 620             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 621
 622             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 623             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 624             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 625
 626             }
 627
 628             /**************************
 629              * CALCULATE INTERACTIONS *
 630              **************************/
 631
 632             if (gmx_mm_any_lt(rsq30,rcutoff2))
 633             {
 634
 635             /* Compute parameters for interactions between i and j atoms */
 636             qq30             = _mm_mul_ps(iq3,jq0);
 637
 638             /* REACTION-FIELD ELECTROSTATICS */
 639             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
 640             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
 641
 642             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 643
 644             /* Update potential sum for this i atom from the interaction with this j atom. */
 645             velec            = _mm_and_ps(velec,cutoff_mask);
 646             velec            = _mm_andnot_ps(dummy_mask,velec);
 647             velecsum         = _mm_add_ps(velecsum,velec);
 648
 649             fscal            = felec;
 650
 651             fscal            = _mm_and_ps(fscal,cutoff_mask);
 652
 653             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 654
 655              /* Update vectorial force */
 656             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 657             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 658             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 659
 660             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 661             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 662             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 663
 664             }
 665
 666             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 667             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 668             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 669             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 670
 671             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 672
 673             /* Inner loop uses 180 flops */
 674         }
 675
 676         /* End of innermost loop */
 677
 678         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 679                                               f+i_coord_offset,fshift+i_shift_offset);
 680
 681         ggid                        = gid[iidx];
 682         /* Update potential energies */
 683         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 684         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 685
 686         /* Increment number of inner iterations */
 687         inneriter                  += j_index_end - j_index_start;
 688
 689         /* Outer loop uses 26 flops */
 690     }
 691
 692     /* Increment number of outer iterations */
 693     outeriter        += nri;
 694
 695     /* Update outer/inner flops */
 696
 697     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*180);
 698 }
 699 /*
 700  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_128_fma_single
 701  * Electrostatics interaction: ReactionField
 702  * VdW interaction:            LennardJones
 703  * Geometry:                   Water4-Particle
 704  * Calculate force/pot:        Force
 705  */
 706 void
 707 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_128_fma_single
 708                     (t_nblist * gmx_restrict                nlist,
 709                      rvec * gmx_restrict                    xx,
 710                      rvec * gmx_restrict                    ff,
 711                      t_forcerec * gmx_restrict              fr,
 712                      t_mdatoms * gmx_restrict               mdatoms,
 713                      nb_kernel_data_t * gmx_restrict        kernel_data,
 714                      t_nrnb * gmx_restrict                  nrnb)
 715 {
 716     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 717      * just 0 for non-waters.
 718      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 719      * jnr indices corresponding to data put in the four positions in the SIMD register.
 720      */
 721     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 722     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 723     int              jnrA,jnrB,jnrC,jnrD;
 724     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 725     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 726     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 727     real             rcutoff_scalar;
 728     real             *shiftvec,*fshift,*x,*f;
 729     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 730     real             scratch[4*DIM];
 731     __m128           fscal,rcutoff,rcutoff2,jidxall;
 732     int              vdwioffset0;
 733     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 734     int              vdwioffset1;
 735     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 736     int              vdwioffset2;
 737     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 738     int              vdwioffset3;
 739     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 740     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 741     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 742     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 743     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 744     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 745     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 746     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 747     real             *charge;
 748     int              nvdwtype;
 749     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 750     int              *vdwtype;
 751     real             *vdwparam;
 752     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 753     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 754     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 755     real             rswitch_scalar,d_scalar;
 756     __m128           dummy_mask,cutoff_mask;
 757     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 758     __m128           one     = _mm_set1_ps(1.0);
 759     __m128           two     = _mm_set1_ps(2.0);
 760     x                = xx[0];
 761     f                = ff[0];
 762
 763     nri              = nlist->nri;
 764     iinr             = nlist->iinr;
 765     jindex           = nlist->jindex;
 766     jjnr             = nlist->jjnr;
 767     shiftidx         = nlist->shift;
 768     gid              = nlist->gid;
 769     shiftvec         = fr->shift_vec[0];
 770     fshift           = fr->fshift[0];
 771     facel            = _mm_set1_ps(fr->epsfac);
 772     charge           = mdatoms->chargeA;
 773     krf              = _mm_set1_ps(fr->ic->k_rf);
 774     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 775     crf              = _mm_set1_ps(fr->ic->c_rf);
 776     nvdwtype         = fr->ntype;
 777     vdwparam         = fr->nbfp;
 778     vdwtype          = mdatoms->typeA;
 779
 780     /* Setup water-specific parameters */
 781     inr              = nlist->iinr[0];
 782     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 783     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 784     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 785     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 786
 787     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 788     rcutoff_scalar   = fr->rcoulomb;
 789     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 790     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 791
 792     rswitch_scalar   = fr->rvdw_switch;
 793     rswitch          = _mm_set1_ps(rswitch_scalar);
 794     /* Setup switch parameters */
 795     d_scalar         = rcutoff_scalar-rswitch_scalar;
 796     d                = _mm_set1_ps(d_scalar);
 797     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 798     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 799     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 800     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 801     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 802     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 803
 804     /* Avoid stupid compiler warnings */
 805     jnrA = jnrB = jnrC = jnrD = 0;
 806     j_coord_offsetA = 0;
 807     j_coord_offsetB = 0;
 808     j_coord_offsetC = 0;
 809     j_coord_offsetD = 0;
 810
 811     outeriter        = 0;
 812     inneriter        = 0;
 813
 814     for(iidx=0;iidx<4*DIM;iidx++)
 815     {
 816         scratch[iidx] = 0.0;
 817     }
 818
 819     /* Start outer loop over neighborlists */
 820     for(iidx=0; iidx<nri; iidx++)
 821     {
 822         /* Load shift vector for this list */
 823         i_shift_offset   = DIM*shiftidx[iidx];
 824
 825         /* Load limits for loop over neighbors */
 826         j_index_start    = jindex[iidx];
 827         j_index_end      = jindex[iidx+1];
 828
 829         /* Get outer coordinate index */
 830         inr              = iinr[iidx];
 831         i_coord_offset   = DIM*inr;
 832
 833         /* Load i particle coords and add shift vector */
 834         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 835                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 836
 837         fix0             = _mm_setzero_ps();
 838         fiy0             = _mm_setzero_ps();
 839         fiz0             = _mm_setzero_ps();
 840         fix1             = _mm_setzero_ps();
 841         fiy1             = _mm_setzero_ps();
 842         fiz1             = _mm_setzero_ps();
 843         fix2             = _mm_setzero_ps();
 844         fiy2             = _mm_setzero_ps();
 845         fiz2             = _mm_setzero_ps();
 846         fix3             = _mm_setzero_ps();
 847         fiy3             = _mm_setzero_ps();
 848         fiz3             = _mm_setzero_ps();
 849
 850         /* Start inner kernel loop */
 851         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 852         {
 853
 854             /* Get j neighbor index, and coordinate index */
 855             jnrA             = jjnr[jidx];
 856             jnrB             = jjnr[jidx+1];
 857             jnrC             = jjnr[jidx+2];
 858             jnrD             = jjnr[jidx+3];
 859             j_coord_offsetA  = DIM*jnrA;
 860             j_coord_offsetB  = DIM*jnrB;
 861             j_coord_offsetC  = DIM*jnrC;
 862             j_coord_offsetD  = DIM*jnrD;
 863
 864             /* load j atom coordinates */
 865             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 866                                               x+j_coord_offsetC,x+j_coord_offsetD,
 867                                               &jx0,&jy0,&jz0);
 868
 869             /* Calculate displacement vector */
 870             dx00             = _mm_sub_ps(ix0,jx0);
 871             dy00             = _mm_sub_ps(iy0,jy0);
 872             dz00             = _mm_sub_ps(iz0,jz0);
 873             dx10             = _mm_sub_ps(ix1,jx0);
 874             dy10             = _mm_sub_ps(iy1,jy0);
 875             dz10             = _mm_sub_ps(iz1,jz0);
 876             dx20             = _mm_sub_ps(ix2,jx0);
 877             dy20             = _mm_sub_ps(iy2,jy0);
 878             dz20             = _mm_sub_ps(iz2,jz0);
 879             dx30             = _mm_sub_ps(ix3,jx0);
 880             dy30             = _mm_sub_ps(iy3,jy0);
 881             dz30             = _mm_sub_ps(iz3,jz0);
 882
 883             /* Calculate squared distance and things based on it */
 884             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 885             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 886             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 887             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 888
 889             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 890             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 891             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 892             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 893
 894             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 895             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 896             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 897             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 898
 899             /* Load parameters for j particles */
 900             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 901                                                               charge+jnrC+0,charge+jnrD+0);
 902             vdwjidx0A        = 2*vdwtype[jnrA+0];
 903             vdwjidx0B        = 2*vdwtype[jnrB+0];
 904             vdwjidx0C        = 2*vdwtype[jnrC+0];
 905             vdwjidx0D        = 2*vdwtype[jnrD+0];
 906
 907             fjx0             = _mm_setzero_ps();
 908             fjy0             = _mm_setzero_ps();
 909             fjz0             = _mm_setzero_ps();
 910
 911             /**************************
 912              * CALCULATE INTERACTIONS *
 913              **************************/
 914
 915             if (gmx_mm_any_lt(rsq00,rcutoff2))
 916             {
 917
 918             r00              = _mm_mul_ps(rsq00,rinv00);
 919
 920             /* Compute parameters for interactions between i and j atoms */
 921             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 922                                          vdwparam+vdwioffset0+vdwjidx0B,
 923                                          vdwparam+vdwioffset0+vdwjidx0C,
 924                                          vdwparam+vdwioffset0+vdwjidx0D,
 925                                          &c6_00,&c12_00);
 926
 927             /* LENNARD-JONES DISPERSION/REPULSION */
 928
 929             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 930             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 931             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 932             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 933             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 934
 935             d                = _mm_sub_ps(r00,rswitch);
 936             d                = _mm_max_ps(d,_mm_setzero_ps());
 937             d2               = _mm_mul_ps(d,d);
 938             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
 939
 940             dsw              = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
 941
 942             /* Evaluate switch function */
 943             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 944             fvdw             = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 945             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 946
 947             fscal            = fvdw;
 948
 949             fscal            = _mm_and_ps(fscal,cutoff_mask);
 950
 951              /* Update vectorial force */
 952             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 953             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 954             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 955
 956             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 957             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 958             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 959
 960             }
 961
 962             /**************************
 963              * CALCULATE INTERACTIONS *
 964              **************************/
 965
 966             if (gmx_mm_any_lt(rsq10,rcutoff2))
 967             {
 968
 969             /* Compute parameters for interactions between i and j atoms */
 970             qq10             = _mm_mul_ps(iq1,jq0);
 971
 972             /* REACTION-FIELD ELECTROSTATICS */
 973             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 974
 975             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 976
 977             fscal            = felec;
 978
 979             fscal            = _mm_and_ps(fscal,cutoff_mask);
 980
 981              /* Update vectorial force */
 982             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 983             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 984             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 985
 986             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 987             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 988             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 989
 990             }
 991
 992             /**************************
 993              * CALCULATE INTERACTIONS *
 994              **************************/
 995
 996             if (gmx_mm_any_lt(rsq20,rcutoff2))
 997             {
 998
 999             /* Compute parameters for interactions between i and j atoms */
1000             qq20             = _mm_mul_ps(iq2,jq0);
1001
1002             /* REACTION-FIELD ELECTROSTATICS */
1003             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1004
1005             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1006
1007             fscal            = felec;
1008
1009             fscal            = _mm_and_ps(fscal,cutoff_mask);
1010
1011              /* Update vectorial force */
1012             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1013             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1014             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1015
1016             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1017             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1018             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1019
1020             }
1021
1022             /**************************
1023              * CALCULATE INTERACTIONS *
1024              **************************/
1025
1026             if (gmx_mm_any_lt(rsq30,rcutoff2))
1027             {
1028
1029             /* Compute parameters for interactions between i and j atoms */
1030             qq30             = _mm_mul_ps(iq3,jq0);
1031
1032             /* REACTION-FIELD ELECTROSTATICS */
1033             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
1034
1035             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1036
1037             fscal            = felec;
1038
1039             fscal            = _mm_and_ps(fscal,cutoff_mask);
1040
1041              /* Update vectorial force */
1042             fix3             = _mm_macc_ps(dx30,fscal,fix3);
1043             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
1044             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
1045
1046             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
1047             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
1048             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1049
1050             }
1051
1052             fjptrA             = f+j_coord_offsetA;
1053             fjptrB             = f+j_coord_offsetB;
1054             fjptrC             = f+j_coord_offsetC;
1055             fjptrD             = f+j_coord_offsetD;
1056
1057             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1058
1059             /* Inner loop uses 158 flops */
1060         }
1061
1062         if(jidx<j_index_end)
1063         {
1064
1065             /* Get j neighbor index, and coordinate index */
1066             jnrlistA         = jjnr[jidx];
1067             jnrlistB         = jjnr[jidx+1];
1068             jnrlistC         = jjnr[jidx+2];
1069             jnrlistD         = jjnr[jidx+3];
1070             /* Sign of each element will be negative for non-real atoms.
1071              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1072              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1073              */
1074             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1075             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1076             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1077             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1078             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1079             j_coord_offsetA  = DIM*jnrA;
1080             j_coord_offsetB  = DIM*jnrB;
1081             j_coord_offsetC  = DIM*jnrC;
1082             j_coord_offsetD  = DIM*jnrD;
1083
1084             /* load j atom coordinates */
1085             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1086                                               x+j_coord_offsetC,x+j_coord_offsetD,
1087                                               &jx0,&jy0,&jz0);
1088
1089             /* Calculate displacement vector */
1090             dx00             = _mm_sub_ps(ix0,jx0);
1091             dy00             = _mm_sub_ps(iy0,jy0);
1092             dz00             = _mm_sub_ps(iz0,jz0);
1093             dx10             = _mm_sub_ps(ix1,jx0);
1094             dy10             = _mm_sub_ps(iy1,jy0);
1095             dz10             = _mm_sub_ps(iz1,jz0);
1096             dx20             = _mm_sub_ps(ix2,jx0);
1097             dy20             = _mm_sub_ps(iy2,jy0);
1098             dz20             = _mm_sub_ps(iz2,jz0);
1099             dx30             = _mm_sub_ps(ix3,jx0);
1100             dy30             = _mm_sub_ps(iy3,jy0);
1101             dz30             = _mm_sub_ps(iz3,jz0);
1102
1103             /* Calculate squared distance and things based on it */
1104             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1105             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1106             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1107             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1108
1109             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1110             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1111             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1112             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1113
1114             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1115             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1116             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1117             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1118
1119             /* Load parameters for j particles */
1120             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1121                                                               charge+jnrC+0,charge+jnrD+0);
1122             vdwjidx0A        = 2*vdwtype[jnrA+0];
1123             vdwjidx0B        = 2*vdwtype[jnrB+0];
1124             vdwjidx0C        = 2*vdwtype[jnrC+0];
1125             vdwjidx0D        = 2*vdwtype[jnrD+0];
1126
1127             fjx0             = _mm_setzero_ps();
1128             fjy0             = _mm_setzero_ps();
1129             fjz0             = _mm_setzero_ps();
1130
1131             /**************************
1132              * CALCULATE INTERACTIONS *
1133              **************************/
1134
1135             if (gmx_mm_any_lt(rsq00,rcutoff2))
1136             {
1137
1138             r00              = _mm_mul_ps(rsq00,rinv00);
1139             r00              = _mm_andnot_ps(dummy_mask,r00);
1140
1141             /* Compute parameters for interactions between i and j atoms */
1142             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1143                                          vdwparam+vdwioffset0+vdwjidx0B,
1144                                          vdwparam+vdwioffset0+vdwjidx0C,
1145                                          vdwparam+vdwioffset0+vdwjidx0D,
1146                                          &c6_00,&c12_00);
1147
1148             /* LENNARD-JONES DISPERSION/REPULSION */
1149
1150             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1151             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1152             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1153             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
1154             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1155
1156             d                = _mm_sub_ps(r00,rswitch);
1157             d                = _mm_max_ps(d,_mm_setzero_ps());
1158             d2               = _mm_mul_ps(d,d);
1159             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_macc_ps(d,_mm_macc_ps(d,swV5,swV4),swV3))));
1160
1161             dsw              = _mm_mul_ps(d2,_mm_macc_ps(d,_mm_macc_ps(d,swF4,swF3),swF2));
1162
1163             /* Evaluate switch function */
1164             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1165             fvdw             = _mm_msub_ps( fvdw,sw , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1166             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1167
1168             fscal            = fvdw;
1169
1170             fscal            = _mm_and_ps(fscal,cutoff_mask);
1171
1172             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1173
1174              /* Update vectorial force */
1175             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1176             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1177             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1178
1179             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1180             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1181             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1182
1183             }
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             if (gmx_mm_any_lt(rsq10,rcutoff2))
1190             {
1191
1192             /* Compute parameters for interactions between i and j atoms */
1193             qq10             = _mm_mul_ps(iq1,jq0);
1194
1195             /* REACTION-FIELD ELECTROSTATICS */
1196             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1197
1198             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1199
1200             fscal            = felec;
1201
1202             fscal            = _mm_and_ps(fscal,cutoff_mask);
1203
1204             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1205
1206              /* Update vectorial force */
1207             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1208             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1209             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1210
1211             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1212             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1213             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1214
1215             }
1216
1217             /**************************
1218              * CALCULATE INTERACTIONS *
1219              **************************/
1220
1221             if (gmx_mm_any_lt(rsq20,rcutoff2))
1222             {
1223
1224             /* Compute parameters for interactions between i and j atoms */
1225             qq20             = _mm_mul_ps(iq2,jq0);
1226
1227             /* REACTION-FIELD ELECTROSTATICS */
1228             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1229
1230             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1231
1232             fscal            = felec;
1233
1234             fscal            = _mm_and_ps(fscal,cutoff_mask);
1235
1236             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1237
1238              /* Update vectorial force */
1239             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1240             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1241             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1242
1243             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1244             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1245             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1246
1247             }
1248
1249             /**************************
1250              * CALCULATE INTERACTIONS *
1251              **************************/
1252
1253             if (gmx_mm_any_lt(rsq30,rcutoff2))
1254             {
1255
1256             /* Compute parameters for interactions between i and j atoms */
1257             qq30             = _mm_mul_ps(iq3,jq0);
1258
1259             /* REACTION-FIELD ELECTROSTATICS */
1260             felec            = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
1261
1262             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1263
1264             fscal            = felec;
1265
1266             fscal            = _mm_and_ps(fscal,cutoff_mask);
1267
1268             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1269
1270              /* Update vectorial force */
1271             fix3             = _mm_macc_ps(dx30,fscal,fix3);
1272             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
1273             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
1274
1275             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
1276             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
1277             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1278
1279             }
1280
1281             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1282             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1283             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1284             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1285
1286             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1287
1288             /* Inner loop uses 159 flops */
1289         }
1290
1291         /* End of innermost loop */
1292
1293         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1294                                               f+i_coord_offset,fshift+i_shift_offset);
1295
1296         /* Increment number of inner iterations */
1297         inneriter                  += j_index_end - j_index_start;
1298
1299         /* Outer loop uses 24 flops */
1300     }
1301
1302     /* Increment number of outer iterations */
1303     outeriter        += nri;
1304
1305     /* Update outer/inner flops */
1306
1307     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*159);
1308 }