src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  48 #include "kernelutil_x86_avx_128_fma_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_avx_128_fma_single
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water4-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_avx_128_fma_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwioffset3;
  90     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  96     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  97     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  98     real             *charge;
  99     int              nvdwtype;
 100     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 101     int              *vdwtype;
 102     real             *vdwparam;
 103     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 104     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 105     __m128i          vfitab;
 106     __m128i          ifour       = _mm_set1_epi32(4);
 107     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 108     real             *vftab;
 109     __m128           dummy_mask,cutoff_mask;
 110     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 111     __m128           one     = _mm_set1_ps(1.0);
 112     __m128           two     = _mm_set1_ps(2.0);
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = _mm_set1_ps(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     nvdwtype         = fr->ntype;
 127     vdwparam         = fr->nbfp;
 128     vdwtype          = mdatoms->typeA;
 129
 130     vftab            = kernel_data->table_elec->data;
 131     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 136     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 137     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 138     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 139
 140     /* Avoid stupid compiler warnings */
 141     jnrA = jnrB = jnrC = jnrD = 0;
 142     j_coord_offsetA = 0;
 143     j_coord_offsetB = 0;
 144     j_coord_offsetC = 0;
 145     j_coord_offsetD = 0;
 146
 147     outeriter        = 0;
 148     inneriter        = 0;
 149
 150     for(iidx=0;iidx<4*DIM;iidx++)
 151     {
 152         scratch[iidx] = 0.0;
 153     }
 154
 155     /* Start outer loop over neighborlists */
 156     for(iidx=0; iidx<nri; iidx++)
 157     {
 158         /* Load shift vector for this list */
 159         i_shift_offset   = DIM*shiftidx[iidx];
 160
 161         /* Load limits for loop over neighbors */
 162         j_index_start    = jindex[iidx];
 163         j_index_end      = jindex[iidx+1];
 164
 165         /* Get outer coordinate index */
 166         inr              = iinr[iidx];
 167         i_coord_offset   = DIM*inr;
 168
 169         /* Load i particle coords and add shift vector */
 170         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 171                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 172
 173         fix0             = _mm_setzero_ps();
 174         fiy0             = _mm_setzero_ps();
 175         fiz0             = _mm_setzero_ps();
 176         fix1             = _mm_setzero_ps();
 177         fiy1             = _mm_setzero_ps();
 178         fiz1             = _mm_setzero_ps();
 179         fix2             = _mm_setzero_ps();
 180         fiy2             = _mm_setzero_ps();
 181         fiz2             = _mm_setzero_ps();
 182         fix3             = _mm_setzero_ps();
 183         fiy3             = _mm_setzero_ps();
 184         fiz3             = _mm_setzero_ps();
 185
 186         /* Reset potential sums */
 187         velecsum         = _mm_setzero_ps();
 188         vvdwsum          = _mm_setzero_ps();
 189
 190         /* Start inner kernel loop */
 191         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 192         {
 193
 194             /* Get j neighbor index, and coordinate index */
 195             jnrA             = jjnr[jidx];
 196             jnrB             = jjnr[jidx+1];
 197             jnrC             = jjnr[jidx+2];
 198             jnrD             = jjnr[jidx+3];
 199             j_coord_offsetA  = DIM*jnrA;
 200             j_coord_offsetB  = DIM*jnrB;
 201             j_coord_offsetC  = DIM*jnrC;
 202             j_coord_offsetD  = DIM*jnrD;
 203
 204             /* load j atom coordinates */
 205             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 206                                               x+j_coord_offsetC,x+j_coord_offsetD,
 207                                               &jx0,&jy0,&jz0);
 208
 209             /* Calculate displacement vector */
 210             dx00             = _mm_sub_ps(ix0,jx0);
 211             dy00             = _mm_sub_ps(iy0,jy0);
 212             dz00             = _mm_sub_ps(iz0,jz0);
 213             dx10             = _mm_sub_ps(ix1,jx0);
 214             dy10             = _mm_sub_ps(iy1,jy0);
 215             dz10             = _mm_sub_ps(iz1,jz0);
 216             dx20             = _mm_sub_ps(ix2,jx0);
 217             dy20             = _mm_sub_ps(iy2,jy0);
 218             dz20             = _mm_sub_ps(iz2,jz0);
 219             dx30             = _mm_sub_ps(ix3,jx0);
 220             dy30             = _mm_sub_ps(iy3,jy0);
 221             dz30             = _mm_sub_ps(iz3,jz0);
 222
 223             /* Calculate squared distance and things based on it */
 224             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 225             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 226             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 227             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 228
 229             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 230             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 231             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 232
 233             rinvsq00         = gmx_mm_inv_ps(rsq00);
 234
 235             /* Load parameters for j particles */
 236             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 237                                                               charge+jnrC+0,charge+jnrD+0);
 238             vdwjidx0A        = 2*vdwtype[jnrA+0];
 239             vdwjidx0B        = 2*vdwtype[jnrB+0];
 240             vdwjidx0C        = 2*vdwtype[jnrC+0];
 241             vdwjidx0D        = 2*vdwtype[jnrD+0];
 242
 243             fjx0             = _mm_setzero_ps();
 244             fjy0             = _mm_setzero_ps();
 245             fjz0             = _mm_setzero_ps();
 246
 247             /**************************
 248              * CALCULATE INTERACTIONS *
 249              **************************/
 250
 251             /* Compute parameters for interactions between i and j atoms */
 252             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 253                                          vdwparam+vdwioffset0+vdwjidx0B,
 254                                          vdwparam+vdwioffset0+vdwjidx0C,
 255                                          vdwparam+vdwioffset0+vdwjidx0D,
 256                                          &c6_00,&c12_00);
 257
 258             /* LENNARD-JONES DISPERSION/REPULSION */
 259
 260             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 261             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 262             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 263             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 264             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 265
 266             /* Update potential sum for this i atom from the interaction with this j atom. */
 267             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 268
 269             fscal            = fvdw;
 270
 271              /* Update vectorial force */
 272             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 273             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 274             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 275
 276             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 277             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 278             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             r10              = _mm_mul_ps(rsq10,rinv10);
 285
 286             /* Compute parameters for interactions between i and j atoms */
 287             qq10             = _mm_mul_ps(iq1,jq0);
 288
 289             /* Calculate table index by multiplying r with table scale and truncate to integer */
 290             rt               = _mm_mul_ps(r10,vftabscale);
 291             vfitab           = _mm_cvttps_epi32(rt);
 292 #ifdef __XOP__
 293             vfeps            = _mm_frcz_ps(rt);
 294 #else
 295             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 296 #endif
 297             twovfeps         = _mm_add_ps(vfeps,vfeps);
 298             vfitab           = _mm_slli_epi32(vfitab,2);
 299
 300             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 301             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 302             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 303             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 304             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 305             _MM_TRANSPOSE4_PS(Y,F,G,H);
 306             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 307             VV               = _mm_macc_ps(vfeps,Fp,Y);
 308             velec            = _mm_mul_ps(qq10,VV);
 309             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 310             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 311
 312             /* Update potential sum for this i atom from the interaction with this j atom. */
 313             velecsum         = _mm_add_ps(velecsum,velec);
 314
 315             fscal            = felec;
 316
 317              /* Update vectorial force */
 318             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 319             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 320             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 321
 322             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 323             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 324             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             r20              = _mm_mul_ps(rsq20,rinv20);
 331
 332             /* Compute parameters for interactions between i and j atoms */
 333             qq20             = _mm_mul_ps(iq2,jq0);
 334
 335             /* Calculate table index by multiplying r with table scale and truncate to integer */
 336             rt               = _mm_mul_ps(r20,vftabscale);
 337             vfitab           = _mm_cvttps_epi32(rt);
 338 #ifdef __XOP__
 339             vfeps            = _mm_frcz_ps(rt);
 340 #else
 341             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 342 #endif
 343             twovfeps         = _mm_add_ps(vfeps,vfeps);
 344             vfitab           = _mm_slli_epi32(vfitab,2);
 345
 346             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 347             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 348             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 349             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 350             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 351             _MM_TRANSPOSE4_PS(Y,F,G,H);
 352             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 353             VV               = _mm_macc_ps(vfeps,Fp,Y);
 354             velec            = _mm_mul_ps(qq20,VV);
 355             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 356             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
 357
 358             /* Update potential sum for this i atom from the interaction with this j atom. */
 359             velecsum         = _mm_add_ps(velecsum,velec);
 360
 361             fscal            = felec;
 362
 363              /* Update vectorial force */
 364             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 365             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 366             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 367
 368             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 369             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 370             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             r30              = _mm_mul_ps(rsq30,rinv30);
 377
 378             /* Compute parameters for interactions between i and j atoms */
 379             qq30             = _mm_mul_ps(iq3,jq0);
 380
 381             /* Calculate table index by multiplying r with table scale and truncate to integer */
 382             rt               = _mm_mul_ps(r30,vftabscale);
 383             vfitab           = _mm_cvttps_epi32(rt);
 384 #ifdef __XOP__
 385             vfeps            = _mm_frcz_ps(rt);
 386 #else
 387             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 388 #endif
 389             twovfeps         = _mm_add_ps(vfeps,vfeps);
 390             vfitab           = _mm_slli_epi32(vfitab,2);
 391
 392             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 393             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 394             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 395             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 396             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 397             _MM_TRANSPOSE4_PS(Y,F,G,H);
 398             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 399             VV               = _mm_macc_ps(vfeps,Fp,Y);
 400             velec            = _mm_mul_ps(qq30,VV);
 401             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 402             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
 403
 404             /* Update potential sum for this i atom from the interaction with this j atom. */
 405             velecsum         = _mm_add_ps(velecsum,velec);
 406
 407             fscal            = felec;
 408
 409              /* Update vectorial force */
 410             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 411             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 412             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 413
 414             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 415             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 416             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 417
 418             fjptrA             = f+j_coord_offsetA;
 419             fjptrB             = f+j_coord_offsetB;
 420             fjptrC             = f+j_coord_offsetC;
 421             fjptrD             = f+j_coord_offsetD;
 422
 423             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 424
 425             /* Inner loop uses 173 flops */
 426         }
 427
 428         if(jidx<j_index_end)
 429         {
 430
 431             /* Get j neighbor index, and coordinate index */
 432             jnrlistA         = jjnr[jidx];
 433             jnrlistB         = jjnr[jidx+1];
 434             jnrlistC         = jjnr[jidx+2];
 435             jnrlistD         = jjnr[jidx+3];
 436             /* Sign of each element will be negative for non-real atoms.
 437              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 438              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 439              */
 440             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 441             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 442             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 443             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 444             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 445             j_coord_offsetA  = DIM*jnrA;
 446             j_coord_offsetB  = DIM*jnrB;
 447             j_coord_offsetC  = DIM*jnrC;
 448             j_coord_offsetD  = DIM*jnrD;
 449
 450             /* load j atom coordinates */
 451             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 452                                               x+j_coord_offsetC,x+j_coord_offsetD,
 453                                               &jx0,&jy0,&jz0);
 454
 455             /* Calculate displacement vector */
 456             dx00             = _mm_sub_ps(ix0,jx0);
 457             dy00             = _mm_sub_ps(iy0,jy0);
 458             dz00             = _mm_sub_ps(iz0,jz0);
 459             dx10             = _mm_sub_ps(ix1,jx0);
 460             dy10             = _mm_sub_ps(iy1,jy0);
 461             dz10             = _mm_sub_ps(iz1,jz0);
 462             dx20             = _mm_sub_ps(ix2,jx0);
 463             dy20             = _mm_sub_ps(iy2,jy0);
 464             dz20             = _mm_sub_ps(iz2,jz0);
 465             dx30             = _mm_sub_ps(ix3,jx0);
 466             dy30             = _mm_sub_ps(iy3,jy0);
 467             dz30             = _mm_sub_ps(iz3,jz0);
 468
 469             /* Calculate squared distance and things based on it */
 470             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 471             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 472             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 473             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 474
 475             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 476             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 477             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 478
 479             rinvsq00         = gmx_mm_inv_ps(rsq00);
 480
 481             /* Load parameters for j particles */
 482             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 483                                                               charge+jnrC+0,charge+jnrD+0);
 484             vdwjidx0A        = 2*vdwtype[jnrA+0];
 485             vdwjidx0B        = 2*vdwtype[jnrB+0];
 486             vdwjidx0C        = 2*vdwtype[jnrC+0];
 487             vdwjidx0D        = 2*vdwtype[jnrD+0];
 488
 489             fjx0             = _mm_setzero_ps();
 490             fjy0             = _mm_setzero_ps();
 491             fjz0             = _mm_setzero_ps();
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             /* Compute parameters for interactions between i and j atoms */
 498             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 499                                          vdwparam+vdwioffset0+vdwjidx0B,
 500                                          vdwparam+vdwioffset0+vdwjidx0C,
 501                                          vdwparam+vdwioffset0+vdwjidx0D,
 502                                          &c6_00,&c12_00);
 503
 504             /* LENNARD-JONES DISPERSION/REPULSION */
 505
 506             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 507             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 508             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 509             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 510             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 511
 512             /* Update potential sum for this i atom from the interaction with this j atom. */
 513             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 514             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 515
 516             fscal            = fvdw;
 517
 518             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 519
 520              /* Update vectorial force */
 521             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 522             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 523             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 524
 525             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 526             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 527             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 528
 529             /**************************
 530              * CALCULATE INTERACTIONS *
 531              **************************/
 532
 533             r10              = _mm_mul_ps(rsq10,rinv10);
 534             r10              = _mm_andnot_ps(dummy_mask,r10);
 535
 536             /* Compute parameters for interactions between i and j atoms */
 537             qq10             = _mm_mul_ps(iq1,jq0);
 538
 539             /* Calculate table index by multiplying r with table scale and truncate to integer */
 540             rt               = _mm_mul_ps(r10,vftabscale);
 541             vfitab           = _mm_cvttps_epi32(rt);
 542 #ifdef __XOP__
 543             vfeps            = _mm_frcz_ps(rt);
 544 #else
 545             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 546 #endif
 547             twovfeps         = _mm_add_ps(vfeps,vfeps);
 548             vfitab           = _mm_slli_epi32(vfitab,2);
 549
 550             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 551             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 552             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 553             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 554             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 555             _MM_TRANSPOSE4_PS(Y,F,G,H);
 556             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 557             VV               = _mm_macc_ps(vfeps,Fp,Y);
 558             velec            = _mm_mul_ps(qq10,VV);
 559             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 560             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 561
 562             /* Update potential sum for this i atom from the interaction with this j atom. */
 563             velec            = _mm_andnot_ps(dummy_mask,velec);
 564             velecsum         = _mm_add_ps(velecsum,velec);
 565
 566             fscal            = felec;
 567
 568             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 569
 570              /* Update vectorial force */
 571             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 572             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 573             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 574
 575             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 576             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 577             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 578
 579             /**************************
 580              * CALCULATE INTERACTIONS *
 581              **************************/
 582
 583             r20              = _mm_mul_ps(rsq20,rinv20);
 584             r20              = _mm_andnot_ps(dummy_mask,r20);
 585
 586             /* Compute parameters for interactions between i and j atoms */
 587             qq20             = _mm_mul_ps(iq2,jq0);
 588
 589             /* Calculate table index by multiplying r with table scale and truncate to integer */
 590             rt               = _mm_mul_ps(r20,vftabscale);
 591             vfitab           = _mm_cvttps_epi32(rt);
 592 #ifdef __XOP__
 593             vfeps            = _mm_frcz_ps(rt);
 594 #else
 595             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 596 #endif
 597             twovfeps         = _mm_add_ps(vfeps,vfeps);
 598             vfitab           = _mm_slli_epi32(vfitab,2);
 599
 600             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 601             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 602             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 603             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 604             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 605             _MM_TRANSPOSE4_PS(Y,F,G,H);
 606             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 607             VV               = _mm_macc_ps(vfeps,Fp,Y);
 608             velec            = _mm_mul_ps(qq20,VV);
 609             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 610             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
 611
 612             /* Update potential sum for this i atom from the interaction with this j atom. */
 613             velec            = _mm_andnot_ps(dummy_mask,velec);
 614             velecsum         = _mm_add_ps(velecsum,velec);
 615
 616             fscal            = felec;
 617
 618             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 619
 620              /* Update vectorial force */
 621             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 622             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 623             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 624
 625             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 626             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 627             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 628
 629             /**************************
 630              * CALCULATE INTERACTIONS *
 631              **************************/
 632
 633             r30              = _mm_mul_ps(rsq30,rinv30);
 634             r30              = _mm_andnot_ps(dummy_mask,r30);
 635
 636             /* Compute parameters for interactions between i and j atoms */
 637             qq30             = _mm_mul_ps(iq3,jq0);
 638
 639             /* Calculate table index by multiplying r with table scale and truncate to integer */
 640             rt               = _mm_mul_ps(r30,vftabscale);
 641             vfitab           = _mm_cvttps_epi32(rt);
 642 #ifdef __XOP__
 643             vfeps            = _mm_frcz_ps(rt);
 644 #else
 645             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 646 #endif
 647             twovfeps         = _mm_add_ps(vfeps,vfeps);
 648             vfitab           = _mm_slli_epi32(vfitab,2);
 649
 650             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 651             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 652             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 653             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 654             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 655             _MM_TRANSPOSE4_PS(Y,F,G,H);
 656             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 657             VV               = _mm_macc_ps(vfeps,Fp,Y);
 658             velec            = _mm_mul_ps(qq30,VV);
 659             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 660             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
 661
 662             /* Update potential sum for this i atom from the interaction with this j atom. */
 663             velec            = _mm_andnot_ps(dummy_mask,velec);
 664             velecsum         = _mm_add_ps(velecsum,velec);
 665
 666             fscal            = felec;
 667
 668             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 669
 670              /* Update vectorial force */
 671             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 672             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 673             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 674
 675             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 676             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 677             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 678
 679             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 680             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 681             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 682             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 683
 684             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 685
 686             /* Inner loop uses 176 flops */
 687         }
 688
 689         /* End of innermost loop */
 690
 691         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 692                                               f+i_coord_offset,fshift+i_shift_offset);
 693
 694         ggid                        = gid[iidx];
 695         /* Update potential energies */
 696         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 697         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 698
 699         /* Increment number of inner iterations */
 700         inneriter                  += j_index_end - j_index_start;
 701
 702         /* Outer loop uses 26 flops */
 703     }
 704
 705     /* Increment number of outer iterations */
 706     outeriter        += nri;
 707
 708     /* Update outer/inner flops */
 709
 710     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*176);
 711 }
 712 /*
 713  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_128_fma_single
 714  * Electrostatics interaction: CubicSplineTable
 715  * VdW interaction:            LennardJones
 716  * Geometry:                   Water4-Particle
 717  * Calculate force/pot:        Force
 718  */
 719 void
 720 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_128_fma_single
 721                     (t_nblist                    * gmx_restrict       nlist,
 722                      rvec                        * gmx_restrict          xx,
 723                      rvec                        * gmx_restrict          ff,
 724                      t_forcerec                  * gmx_restrict          fr,
 725                      t_mdatoms                   * gmx_restrict     mdatoms,
 726                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 727                      t_nrnb                      * gmx_restrict        nrnb)
 728 {
 729     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 730      * just 0 for non-waters.
 731      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 732      * jnr indices corresponding to data put in the four positions in the SIMD register.
 733      */
 734     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 735     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 736     int              jnrA,jnrB,jnrC,jnrD;
 737     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 738     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 739     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 740     real             rcutoff_scalar;
 741     real             *shiftvec,*fshift,*x,*f;
 742     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 743     real             scratch[4*DIM];
 744     __m128           fscal,rcutoff,rcutoff2,jidxall;
 745     int              vdwioffset0;
 746     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 747     int              vdwioffset1;
 748     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 749     int              vdwioffset2;
 750     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 751     int              vdwioffset3;
 752     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 753     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 754     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 755     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 756     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 757     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 758     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 759     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 760     real             *charge;
 761     int              nvdwtype;
 762     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 763     int              *vdwtype;
 764     real             *vdwparam;
 765     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 766     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 767     __m128i          vfitab;
 768     __m128i          ifour       = _mm_set1_epi32(4);
 769     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 770     real             *vftab;
 771     __m128           dummy_mask,cutoff_mask;
 772     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 773     __m128           one     = _mm_set1_ps(1.0);
 774     __m128           two     = _mm_set1_ps(2.0);
 775     x                = xx[0];
 776     f                = ff[0];
 777
 778     nri              = nlist->nri;
 779     iinr             = nlist->iinr;
 780     jindex           = nlist->jindex;
 781     jjnr             = nlist->jjnr;
 782     shiftidx         = nlist->shift;
 783     gid              = nlist->gid;
 784     shiftvec         = fr->shift_vec[0];
 785     fshift           = fr->fshift[0];
 786     facel            = _mm_set1_ps(fr->epsfac);
 787     charge           = mdatoms->chargeA;
 788     nvdwtype         = fr->ntype;
 789     vdwparam         = fr->nbfp;
 790     vdwtype          = mdatoms->typeA;
 791
 792     vftab            = kernel_data->table_elec->data;
 793     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
 794
 795     /* Setup water-specific parameters */
 796     inr              = nlist->iinr[0];
 797     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 798     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 799     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 800     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 801
 802     /* Avoid stupid compiler warnings */
 803     jnrA = jnrB = jnrC = jnrD = 0;
 804     j_coord_offsetA = 0;
 805     j_coord_offsetB = 0;
 806     j_coord_offsetC = 0;
 807     j_coord_offsetD = 0;
 808
 809     outeriter        = 0;
 810     inneriter        = 0;
 811
 812     for(iidx=0;iidx<4*DIM;iidx++)
 813     {
 814         scratch[iidx] = 0.0;
 815     }
 816
 817     /* Start outer loop over neighborlists */
 818     for(iidx=0; iidx<nri; iidx++)
 819     {
 820         /* Load shift vector for this list */
 821         i_shift_offset   = DIM*shiftidx[iidx];
 822
 823         /* Load limits for loop over neighbors */
 824         j_index_start    = jindex[iidx];
 825         j_index_end      = jindex[iidx+1];
 826
 827         /* Get outer coordinate index */
 828         inr              = iinr[iidx];
 829         i_coord_offset   = DIM*inr;
 830
 831         /* Load i particle coords and add shift vector */
 832         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 833                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 834
 835         fix0             = _mm_setzero_ps();
 836         fiy0             = _mm_setzero_ps();
 837         fiz0             = _mm_setzero_ps();
 838         fix1             = _mm_setzero_ps();
 839         fiy1             = _mm_setzero_ps();
 840         fiz1             = _mm_setzero_ps();
 841         fix2             = _mm_setzero_ps();
 842         fiy2             = _mm_setzero_ps();
 843         fiz2             = _mm_setzero_ps();
 844         fix3             = _mm_setzero_ps();
 845         fiy3             = _mm_setzero_ps();
 846         fiz3             = _mm_setzero_ps();
 847
 848         /* Start inner kernel loop */
 849         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 850         {
 851
 852             /* Get j neighbor index, and coordinate index */
 853             jnrA             = jjnr[jidx];
 854             jnrB             = jjnr[jidx+1];
 855             jnrC             = jjnr[jidx+2];
 856             jnrD             = jjnr[jidx+3];
 857             j_coord_offsetA  = DIM*jnrA;
 858             j_coord_offsetB  = DIM*jnrB;
 859             j_coord_offsetC  = DIM*jnrC;
 860             j_coord_offsetD  = DIM*jnrD;
 861
 862             /* load j atom coordinates */
 863             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 864                                               x+j_coord_offsetC,x+j_coord_offsetD,
 865                                               &jx0,&jy0,&jz0);
 866
 867             /* Calculate displacement vector */
 868             dx00             = _mm_sub_ps(ix0,jx0);
 869             dy00             = _mm_sub_ps(iy0,jy0);
 870             dz00             = _mm_sub_ps(iz0,jz0);
 871             dx10             = _mm_sub_ps(ix1,jx0);
 872             dy10             = _mm_sub_ps(iy1,jy0);
 873             dz10             = _mm_sub_ps(iz1,jz0);
 874             dx20             = _mm_sub_ps(ix2,jx0);
 875             dy20             = _mm_sub_ps(iy2,jy0);
 876             dz20             = _mm_sub_ps(iz2,jz0);
 877             dx30             = _mm_sub_ps(ix3,jx0);
 878             dy30             = _mm_sub_ps(iy3,jy0);
 879             dz30             = _mm_sub_ps(iz3,jz0);
 880
 881             /* Calculate squared distance and things based on it */
 882             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 883             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 884             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 885             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 886
 887             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 888             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 889             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 890
 891             rinvsq00         = gmx_mm_inv_ps(rsq00);
 892
 893             /* Load parameters for j particles */
 894             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 895                                                               charge+jnrC+0,charge+jnrD+0);
 896             vdwjidx0A        = 2*vdwtype[jnrA+0];
 897             vdwjidx0B        = 2*vdwtype[jnrB+0];
 898             vdwjidx0C        = 2*vdwtype[jnrC+0];
 899             vdwjidx0D        = 2*vdwtype[jnrD+0];
 900
 901             fjx0             = _mm_setzero_ps();
 902             fjy0             = _mm_setzero_ps();
 903             fjz0             = _mm_setzero_ps();
 904
 905             /**************************
 906              * CALCULATE INTERACTIONS *
 907              **************************/
 908
 909             /* Compute parameters for interactions between i and j atoms */
 910             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 911                                          vdwparam+vdwioffset0+vdwjidx0B,
 912                                          vdwparam+vdwioffset0+vdwjidx0C,
 913                                          vdwparam+vdwioffset0+vdwjidx0D,
 914                                          &c6_00,&c12_00);
 915
 916             /* LENNARD-JONES DISPERSION/REPULSION */
 917
 918             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 919             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 920
 921             fscal            = fvdw;
 922
 923              /* Update vectorial force */
 924             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 925             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 926             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 927
 928             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 929             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 930             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             r10              = _mm_mul_ps(rsq10,rinv10);
 937
 938             /* Compute parameters for interactions between i and j atoms */
 939             qq10             = _mm_mul_ps(iq1,jq0);
 940
 941             /* Calculate table index by multiplying r with table scale and truncate to integer */
 942             rt               = _mm_mul_ps(r10,vftabscale);
 943             vfitab           = _mm_cvttps_epi32(rt);
 944 #ifdef __XOP__
 945             vfeps            = _mm_frcz_ps(rt);
 946 #else
 947             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 948 #endif
 949             twovfeps         = _mm_add_ps(vfeps,vfeps);
 950             vfitab           = _mm_slli_epi32(vfitab,2);
 951
 952             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 953             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 954             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 955             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 956             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 957             _MM_TRANSPOSE4_PS(Y,F,G,H);
 958             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 959             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 960             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 961
 962             fscal            = felec;
 963
 964              /* Update vectorial force */
 965             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 966             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 967             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 968
 969             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 970             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 971             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 972
 973             /**************************
 974              * CALCULATE INTERACTIONS *
 975              **************************/
 976
 977             r20              = _mm_mul_ps(rsq20,rinv20);
 978
 979             /* Compute parameters for interactions between i and j atoms */
 980             qq20             = _mm_mul_ps(iq2,jq0);
 981
 982             /* Calculate table index by multiplying r with table scale and truncate to integer */
 983             rt               = _mm_mul_ps(r20,vftabscale);
 984             vfitab           = _mm_cvttps_epi32(rt);
 985 #ifdef __XOP__
 986             vfeps            = _mm_frcz_ps(rt);
 987 #else
 988             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 989 #endif
 990             twovfeps         = _mm_add_ps(vfeps,vfeps);
 991             vfitab           = _mm_slli_epi32(vfitab,2);
 992
 993             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 994             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 995             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 996             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 997             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 998             _MM_TRANSPOSE4_PS(Y,F,G,H);
 999             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1000             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1001             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1002
1003             fscal            = felec;
1004
1005              /* Update vectorial force */
1006             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1007             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1008             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1009
1010             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1011             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1012             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1013
1014             /**************************
1015              * CALCULATE INTERACTIONS *
1016              **************************/
1017
1018             r30              = _mm_mul_ps(rsq30,rinv30);
1019
1020             /* Compute parameters for interactions between i and j atoms */
1021             qq30             = _mm_mul_ps(iq3,jq0);
1022
1023             /* Calculate table index by multiplying r with table scale and truncate to integer */
1024             rt               = _mm_mul_ps(r30,vftabscale);
1025             vfitab           = _mm_cvttps_epi32(rt);
1026 #ifdef __XOP__
1027             vfeps            = _mm_frcz_ps(rt);
1028 #else
1029             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1030 #endif
1031             twovfeps         = _mm_add_ps(vfeps,vfeps);
1032             vfitab           = _mm_slli_epi32(vfitab,2);
1033
1034             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1035             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1036             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1037             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1038             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1039             _MM_TRANSPOSE4_PS(Y,F,G,H);
1040             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1041             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1042             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1043
1044             fscal            = felec;
1045
1046              /* Update vectorial force */
1047             fix3             = _mm_macc_ps(dx30,fscal,fix3);
1048             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
1049             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
1050
1051             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
1052             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
1053             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1054
1055             fjptrA             = f+j_coord_offsetA;
1056             fjptrB             = f+j_coord_offsetB;
1057             fjptrC             = f+j_coord_offsetC;
1058             fjptrD             = f+j_coord_offsetD;
1059
1060             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1061
1062             /* Inner loop uses 156 flops */
1063         }
1064
1065         if(jidx<j_index_end)
1066         {
1067
1068             /* Get j neighbor index, and coordinate index */
1069             jnrlistA         = jjnr[jidx];
1070             jnrlistB         = jjnr[jidx+1];
1071             jnrlistC         = jjnr[jidx+2];
1072             jnrlistD         = jjnr[jidx+3];
1073             /* Sign of each element will be negative for non-real atoms.
1074              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1075              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1076              */
1077             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1078             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1079             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1080             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1081             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1082             j_coord_offsetA  = DIM*jnrA;
1083             j_coord_offsetB  = DIM*jnrB;
1084             j_coord_offsetC  = DIM*jnrC;
1085             j_coord_offsetD  = DIM*jnrD;
1086
1087             /* load j atom coordinates */
1088             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1089                                               x+j_coord_offsetC,x+j_coord_offsetD,
1090                                               &jx0,&jy0,&jz0);
1091
1092             /* Calculate displacement vector */
1093             dx00             = _mm_sub_ps(ix0,jx0);
1094             dy00             = _mm_sub_ps(iy0,jy0);
1095             dz00             = _mm_sub_ps(iz0,jz0);
1096             dx10             = _mm_sub_ps(ix1,jx0);
1097             dy10             = _mm_sub_ps(iy1,jy0);
1098             dz10             = _mm_sub_ps(iz1,jz0);
1099             dx20             = _mm_sub_ps(ix2,jx0);
1100             dy20             = _mm_sub_ps(iy2,jy0);
1101             dz20             = _mm_sub_ps(iz2,jz0);
1102             dx30             = _mm_sub_ps(ix3,jx0);
1103             dy30             = _mm_sub_ps(iy3,jy0);
1104             dz30             = _mm_sub_ps(iz3,jz0);
1105
1106             /* Calculate squared distance and things based on it */
1107             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1108             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1109             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1110             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1111
1112             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1113             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1114             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1115
1116             rinvsq00         = gmx_mm_inv_ps(rsq00);
1117
1118             /* Load parameters for j particles */
1119             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1120                                                               charge+jnrC+0,charge+jnrD+0);
1121             vdwjidx0A        = 2*vdwtype[jnrA+0];
1122             vdwjidx0B        = 2*vdwtype[jnrB+0];
1123             vdwjidx0C        = 2*vdwtype[jnrC+0];
1124             vdwjidx0D        = 2*vdwtype[jnrD+0];
1125
1126             fjx0             = _mm_setzero_ps();
1127             fjy0             = _mm_setzero_ps();
1128             fjz0             = _mm_setzero_ps();
1129
1130             /**************************
1131              * CALCULATE INTERACTIONS *
1132              **************************/
1133
1134             /* Compute parameters for interactions between i and j atoms */
1135             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1136                                          vdwparam+vdwioffset0+vdwjidx0B,
1137                                          vdwparam+vdwioffset0+vdwjidx0C,
1138                                          vdwparam+vdwioffset0+vdwjidx0D,
1139                                          &c6_00,&c12_00);
1140
1141             /* LENNARD-JONES DISPERSION/REPULSION */
1142
1143             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1144             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1145
1146             fscal            = fvdw;
1147
1148             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1149
1150              /* Update vectorial force */
1151             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1152             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1153             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1154
1155             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1156             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1157             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1158
1159             /**************************
1160              * CALCULATE INTERACTIONS *
1161              **************************/
1162
1163             r10              = _mm_mul_ps(rsq10,rinv10);
1164             r10              = _mm_andnot_ps(dummy_mask,r10);
1165
1166             /* Compute parameters for interactions between i and j atoms */
1167             qq10             = _mm_mul_ps(iq1,jq0);
1168
1169             /* Calculate table index by multiplying r with table scale and truncate to integer */
1170             rt               = _mm_mul_ps(r10,vftabscale);
1171             vfitab           = _mm_cvttps_epi32(rt);
1172 #ifdef __XOP__
1173             vfeps            = _mm_frcz_ps(rt);
1174 #else
1175             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1176 #endif
1177             twovfeps         = _mm_add_ps(vfeps,vfeps);
1178             vfitab           = _mm_slli_epi32(vfitab,2);
1179
1180             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1181             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1182             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1183             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1184             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1185             _MM_TRANSPOSE4_PS(Y,F,G,H);
1186             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1187             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1188             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1189
1190             fscal            = felec;
1191
1192             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1193
1194              /* Update vectorial force */
1195             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1196             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1197             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1198
1199             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1200             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1201             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1202
1203             /**************************
1204              * CALCULATE INTERACTIONS *
1205              **************************/
1206
1207             r20              = _mm_mul_ps(rsq20,rinv20);
1208             r20              = _mm_andnot_ps(dummy_mask,r20);
1209
1210             /* Compute parameters for interactions between i and j atoms */
1211             qq20             = _mm_mul_ps(iq2,jq0);
1212
1213             /* Calculate table index by multiplying r with table scale and truncate to integer */
1214             rt               = _mm_mul_ps(r20,vftabscale);
1215             vfitab           = _mm_cvttps_epi32(rt);
1216 #ifdef __XOP__
1217             vfeps            = _mm_frcz_ps(rt);
1218 #else
1219             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1220 #endif
1221             twovfeps         = _mm_add_ps(vfeps,vfeps);
1222             vfitab           = _mm_slli_epi32(vfitab,2);
1223
1224             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1225             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1226             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1227             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1228             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1229             _MM_TRANSPOSE4_PS(Y,F,G,H);
1230             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1231             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1232             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1233
1234             fscal            = felec;
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              * CALCULATE INTERACTIONS *
1249              **************************/
1250
1251             r30              = _mm_mul_ps(rsq30,rinv30);
1252             r30              = _mm_andnot_ps(dummy_mask,r30);
1253
1254             /* Compute parameters for interactions between i and j atoms */
1255             qq30             = _mm_mul_ps(iq3,jq0);
1256
1257             /* Calculate table index by multiplying r with table scale and truncate to integer */
1258             rt               = _mm_mul_ps(r30,vftabscale);
1259             vfitab           = _mm_cvttps_epi32(rt);
1260 #ifdef __XOP__
1261             vfeps            = _mm_frcz_ps(rt);
1262 #else
1263             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1264 #endif
1265             twovfeps         = _mm_add_ps(vfeps,vfeps);
1266             vfitab           = _mm_slli_epi32(vfitab,2);
1267
1268             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1269             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1270             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1271             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1272             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1273             _MM_TRANSPOSE4_PS(Y,F,G,H);
1274             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1275             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1276             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1277
1278             fscal            = felec;
1279
1280             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1281
1282              /* Update vectorial force */
1283             fix3             = _mm_macc_ps(dx30,fscal,fix3);
1284             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
1285             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
1286
1287             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
1288             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
1289             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1290
1291             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1292             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1293             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1294             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1295
1296             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1297
1298             /* Inner loop uses 159 flops */
1299         }
1300
1301         /* End of innermost loop */
1302
1303         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1304                                               f+i_coord_offset,fshift+i_shift_offset);
1305
1306         /* Increment number of inner iterations */
1307         inneriter                  += j_index_end - j_index_start;
1308
1309         /* Outer loop uses 24 flops */
1310     }
1311
1312     /* Increment number of outer iterations */
1313     outeriter        += nri;
1314
1315     /* Update outer/inner flops */
1316
1317     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*159);
1318 }