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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_avx_128_fma_single
  54  * Electrostatics interaction: CubicSplineTable
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_VF_avx_128_fma_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  99     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 100     real             *charge;
 101     int              nvdwtype;
 102     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 103     int              *vdwtype;
 104     real             *vdwparam;
 105     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 106     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 107     __m128i          vfitab;
 108     __m128i          ifour       = _mm_set1_epi32(4);
 109     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 110     real             *vftab;
 111     __m128           dummy_mask,cutoff_mask;
 112     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 113     __m128           one     = _mm_set1_ps(1.0);
 114     __m128           two     = _mm_set1_ps(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm_set1_ps(fr->epsfac);
 127     charge           = mdatoms->chargeA;
 128     nvdwtype         = fr->ntype;
 129     vdwparam         = fr->nbfp;
 130     vdwtype          = mdatoms->typeA;
 131
 132     vftab            = kernel_data->table_elec->data;
 133     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
 134
 135     /* Setup water-specific parameters */
 136     inr              = nlist->iinr[0];
 137     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 138     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 139     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 140     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 141
 142     /* Avoid stupid compiler warnings */
 143     jnrA = jnrB = jnrC = jnrD = 0;
 144     j_coord_offsetA = 0;
 145     j_coord_offsetB = 0;
 146     j_coord_offsetC = 0;
 147     j_coord_offsetD = 0;
 148
 149     outeriter        = 0;
 150     inneriter        = 0;
 151
 152     for(iidx=0;iidx<4*DIM;iidx++)
 153     {
 154         scratch[iidx] = 0.0;
 155     }
 156
 157     /* Start outer loop over neighborlists */
 158     for(iidx=0; iidx<nri; iidx++)
 159     {
 160         /* Load shift vector for this list */
 161         i_shift_offset   = DIM*shiftidx[iidx];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 173                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 174
 175         fix0             = _mm_setzero_ps();
 176         fiy0             = _mm_setzero_ps();
 177         fiz0             = _mm_setzero_ps();
 178         fix1             = _mm_setzero_ps();
 179         fiy1             = _mm_setzero_ps();
 180         fiz1             = _mm_setzero_ps();
 181         fix2             = _mm_setzero_ps();
 182         fiy2             = _mm_setzero_ps();
 183         fiz2             = _mm_setzero_ps();
 184         fix3             = _mm_setzero_ps();
 185         fiy3             = _mm_setzero_ps();
 186         fiz3             = _mm_setzero_ps();
 187
 188         /* Reset potential sums */
 189         velecsum         = _mm_setzero_ps();
 190         vvdwsum          = _mm_setzero_ps();
 191
 192         /* Start inner kernel loop */
 193         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 194         {
 195
 196             /* Get j neighbor index, and coordinate index */
 197             jnrA             = jjnr[jidx];
 198             jnrB             = jjnr[jidx+1];
 199             jnrC             = jjnr[jidx+2];
 200             jnrD             = jjnr[jidx+3];
 201             j_coord_offsetA  = DIM*jnrA;
 202             j_coord_offsetB  = DIM*jnrB;
 203             j_coord_offsetC  = DIM*jnrC;
 204             j_coord_offsetD  = DIM*jnrD;
 205
 206             /* load j atom coordinates */
 207             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 208                                               x+j_coord_offsetC,x+j_coord_offsetD,
 209                                               &jx0,&jy0,&jz0);
 210
 211             /* Calculate displacement vector */
 212             dx00             = _mm_sub_ps(ix0,jx0);
 213             dy00             = _mm_sub_ps(iy0,jy0);
 214             dz00             = _mm_sub_ps(iz0,jz0);
 215             dx10             = _mm_sub_ps(ix1,jx0);
 216             dy10             = _mm_sub_ps(iy1,jy0);
 217             dz10             = _mm_sub_ps(iz1,jz0);
 218             dx20             = _mm_sub_ps(ix2,jx0);
 219             dy20             = _mm_sub_ps(iy2,jy0);
 220             dz20             = _mm_sub_ps(iz2,jz0);
 221             dx30             = _mm_sub_ps(ix3,jx0);
 222             dy30             = _mm_sub_ps(iy3,jy0);
 223             dz30             = _mm_sub_ps(iz3,jz0);
 224
 225             /* Calculate squared distance and things based on it */
 226             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 227             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 228             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 229             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 230
 231             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 232             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 233             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 234
 235             rinvsq00         = gmx_mm_inv_ps(rsq00);
 236
 237             /* Load parameters for j particles */
 238             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 239                                                               charge+jnrC+0,charge+jnrD+0);
 240             vdwjidx0A        = 2*vdwtype[jnrA+0];
 241             vdwjidx0B        = 2*vdwtype[jnrB+0];
 242             vdwjidx0C        = 2*vdwtype[jnrC+0];
 243             vdwjidx0D        = 2*vdwtype[jnrD+0];
 244
 245             fjx0             = _mm_setzero_ps();
 246             fjy0             = _mm_setzero_ps();
 247             fjz0             = _mm_setzero_ps();
 248
 249             /**************************
 250              * CALCULATE INTERACTIONS *
 251              **************************/
 252
 253             /* Compute parameters for interactions between i and j atoms */
 254             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 255                                          vdwparam+vdwioffset0+vdwjidx0B,
 256                                          vdwparam+vdwioffset0+vdwjidx0C,
 257                                          vdwparam+vdwioffset0+vdwjidx0D,
 258                                          &c6_00,&c12_00);
 259
 260             /* LENNARD-JONES DISPERSION/REPULSION */
 261
 262             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 263             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 264             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 265             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 266             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 267
 268             /* Update potential sum for this i atom from the interaction with this j atom. */
 269             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 270
 271             fscal            = fvdw;
 272
 273              /* Update vectorial force */
 274             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 275             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 276             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 277
 278             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 279             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 280             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 281
 282             /**************************
 283              * CALCULATE INTERACTIONS *
 284              **************************/
 285
 286             r10              = _mm_mul_ps(rsq10,rinv10);
 287
 288             /* Compute parameters for interactions between i and j atoms */
 289             qq10             = _mm_mul_ps(iq1,jq0);
 290
 291             /* Calculate table index by multiplying r with table scale and truncate to integer */
 292             rt               = _mm_mul_ps(r10,vftabscale);
 293             vfitab           = _mm_cvttps_epi32(rt);
 294 #ifdef __XOP__
 295             vfeps            = _mm_frcz_ps(rt);
 296 #else
 297             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 298 #endif
 299             twovfeps         = _mm_add_ps(vfeps,vfeps);
 300             vfitab           = _mm_slli_epi32(vfitab,2);
 301
 302             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 303             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 304             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 305             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 306             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 307             _MM_TRANSPOSE4_PS(Y,F,G,H);
 308             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 309             VV               = _mm_macc_ps(vfeps,Fp,Y);
 310             velec            = _mm_mul_ps(qq10,VV);
 311             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 312             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 313
 314             /* Update potential sum for this i atom from the interaction with this j atom. */
 315             velecsum         = _mm_add_ps(velecsum,velec);
 316
 317             fscal            = felec;
 318
 319              /* Update vectorial force */
 320             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 321             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 322             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 323
 324             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 325             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 326             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 327
 328             /**************************
 329              * CALCULATE INTERACTIONS *
 330              **************************/
 331
 332             r20              = _mm_mul_ps(rsq20,rinv20);
 333
 334             /* Compute parameters for interactions between i and j atoms */
 335             qq20             = _mm_mul_ps(iq2,jq0);
 336
 337             /* Calculate table index by multiplying r with table scale and truncate to integer */
 338             rt               = _mm_mul_ps(r20,vftabscale);
 339             vfitab           = _mm_cvttps_epi32(rt);
 340 #ifdef __XOP__
 341             vfeps            = _mm_frcz_ps(rt);
 342 #else
 343             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 344 #endif
 345             twovfeps         = _mm_add_ps(vfeps,vfeps);
 346             vfitab           = _mm_slli_epi32(vfitab,2);
 347
 348             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 349             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 350             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 351             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 352             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 353             _MM_TRANSPOSE4_PS(Y,F,G,H);
 354             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 355             VV               = _mm_macc_ps(vfeps,Fp,Y);
 356             velec            = _mm_mul_ps(qq20,VV);
 357             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 358             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
 359
 360             /* Update potential sum for this i atom from the interaction with this j atom. */
 361             velecsum         = _mm_add_ps(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365              /* Update vectorial force */
 366             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 367             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 368             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 369
 370             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 371             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 372             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             r30              = _mm_mul_ps(rsq30,rinv30);
 379
 380             /* Compute parameters for interactions between i and j atoms */
 381             qq30             = _mm_mul_ps(iq3,jq0);
 382
 383             /* Calculate table index by multiplying r with table scale and truncate to integer */
 384             rt               = _mm_mul_ps(r30,vftabscale);
 385             vfitab           = _mm_cvttps_epi32(rt);
 386 #ifdef __XOP__
 387             vfeps            = _mm_frcz_ps(rt);
 388 #else
 389             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 390 #endif
 391             twovfeps         = _mm_add_ps(vfeps,vfeps);
 392             vfitab           = _mm_slli_epi32(vfitab,2);
 393
 394             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 395             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 396             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 397             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 398             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 399             _MM_TRANSPOSE4_PS(Y,F,G,H);
 400             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 401             VV               = _mm_macc_ps(vfeps,Fp,Y);
 402             velec            = _mm_mul_ps(qq30,VV);
 403             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 404             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
 405
 406             /* Update potential sum for this i atom from the interaction with this j atom. */
 407             velecsum         = _mm_add_ps(velecsum,velec);
 408
 409             fscal            = felec;
 410
 411              /* Update vectorial force */
 412             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 413             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 414             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 415
 416             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 417             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 418             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 419
 420             fjptrA             = f+j_coord_offsetA;
 421             fjptrB             = f+j_coord_offsetB;
 422             fjptrC             = f+j_coord_offsetC;
 423             fjptrD             = f+j_coord_offsetD;
 424
 425             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 426
 427             /* Inner loop uses 173 flops */
 428         }
 429
 430         if(jidx<j_index_end)
 431         {
 432
 433             /* Get j neighbor index, and coordinate index */
 434             jnrlistA         = jjnr[jidx];
 435             jnrlistB         = jjnr[jidx+1];
 436             jnrlistC         = jjnr[jidx+2];
 437             jnrlistD         = jjnr[jidx+3];
 438             /* Sign of each element will be negative for non-real atoms.
 439              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 440              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 441              */
 442             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 443             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 444             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 445             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 446             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 447             j_coord_offsetA  = DIM*jnrA;
 448             j_coord_offsetB  = DIM*jnrB;
 449             j_coord_offsetC  = DIM*jnrC;
 450             j_coord_offsetD  = DIM*jnrD;
 451
 452             /* load j atom coordinates */
 453             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 454                                               x+j_coord_offsetC,x+j_coord_offsetD,
 455                                               &jx0,&jy0,&jz0);
 456
 457             /* Calculate displacement vector */
 458             dx00             = _mm_sub_ps(ix0,jx0);
 459             dy00             = _mm_sub_ps(iy0,jy0);
 460             dz00             = _mm_sub_ps(iz0,jz0);
 461             dx10             = _mm_sub_ps(ix1,jx0);
 462             dy10             = _mm_sub_ps(iy1,jy0);
 463             dz10             = _mm_sub_ps(iz1,jz0);
 464             dx20             = _mm_sub_ps(ix2,jx0);
 465             dy20             = _mm_sub_ps(iy2,jy0);
 466             dz20             = _mm_sub_ps(iz2,jz0);
 467             dx30             = _mm_sub_ps(ix3,jx0);
 468             dy30             = _mm_sub_ps(iy3,jy0);
 469             dz30             = _mm_sub_ps(iz3,jz0);
 470
 471             /* Calculate squared distance and things based on it */
 472             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 473             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 474             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 475             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 476
 477             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 478             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 479             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 480
 481             rinvsq00         = gmx_mm_inv_ps(rsq00);
 482
 483             /* Load parameters for j particles */
 484             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 485                                                               charge+jnrC+0,charge+jnrD+0);
 486             vdwjidx0A        = 2*vdwtype[jnrA+0];
 487             vdwjidx0B        = 2*vdwtype[jnrB+0];
 488             vdwjidx0C        = 2*vdwtype[jnrC+0];
 489             vdwjidx0D        = 2*vdwtype[jnrD+0];
 490
 491             fjx0             = _mm_setzero_ps();
 492             fjy0             = _mm_setzero_ps();
 493             fjz0             = _mm_setzero_ps();
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             /* Compute parameters for interactions between i and j atoms */
 500             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 501                                          vdwparam+vdwioffset0+vdwjidx0B,
 502                                          vdwparam+vdwioffset0+vdwjidx0C,
 503                                          vdwparam+vdwioffset0+vdwjidx0D,
 504                                          &c6_00,&c12_00);
 505
 506             /* LENNARD-JONES DISPERSION/REPULSION */
 507
 508             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 509             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 510             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 511             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 512             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 513
 514             /* Update potential sum for this i atom from the interaction with this j atom. */
 515             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 516             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 517
 518             fscal            = fvdw;
 519
 520             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 521
 522              /* Update vectorial force */
 523             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 524             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 525             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 526
 527             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 528             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 529             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 530
 531             /**************************
 532              * CALCULATE INTERACTIONS *
 533              **************************/
 534
 535             r10              = _mm_mul_ps(rsq10,rinv10);
 536             r10              = _mm_andnot_ps(dummy_mask,r10);
 537
 538             /* Compute parameters for interactions between i and j atoms */
 539             qq10             = _mm_mul_ps(iq1,jq0);
 540
 541             /* Calculate table index by multiplying r with table scale and truncate to integer */
 542             rt               = _mm_mul_ps(r10,vftabscale);
 543             vfitab           = _mm_cvttps_epi32(rt);
 544 #ifdef __XOP__
 545             vfeps            = _mm_frcz_ps(rt);
 546 #else
 547             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 548 #endif
 549             twovfeps         = _mm_add_ps(vfeps,vfeps);
 550             vfitab           = _mm_slli_epi32(vfitab,2);
 551
 552             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 553             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 554             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 555             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 556             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 557             _MM_TRANSPOSE4_PS(Y,F,G,H);
 558             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 559             VV               = _mm_macc_ps(vfeps,Fp,Y);
 560             velec            = _mm_mul_ps(qq10,VV);
 561             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 562             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 563
 564             /* Update potential sum for this i atom from the interaction with this j atom. */
 565             velec            = _mm_andnot_ps(dummy_mask,velec);
 566             velecsum         = _mm_add_ps(velecsum,velec);
 567
 568             fscal            = felec;
 569
 570             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 571
 572              /* Update vectorial force */
 573             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 574             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 575             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 576
 577             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 578             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 579             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 580
 581             /**************************
 582              * CALCULATE INTERACTIONS *
 583              **************************/
 584
 585             r20              = _mm_mul_ps(rsq20,rinv20);
 586             r20              = _mm_andnot_ps(dummy_mask,r20);
 587
 588             /* Compute parameters for interactions between i and j atoms */
 589             qq20             = _mm_mul_ps(iq2,jq0);
 590
 591             /* Calculate table index by multiplying r with table scale and truncate to integer */
 592             rt               = _mm_mul_ps(r20,vftabscale);
 593             vfitab           = _mm_cvttps_epi32(rt);
 594 #ifdef __XOP__
 595             vfeps            = _mm_frcz_ps(rt);
 596 #else
 597             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 598 #endif
 599             twovfeps         = _mm_add_ps(vfeps,vfeps);
 600             vfitab           = _mm_slli_epi32(vfitab,2);
 601
 602             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 603             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 604             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 605             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 606             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 607             _MM_TRANSPOSE4_PS(Y,F,G,H);
 608             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 609             VV               = _mm_macc_ps(vfeps,Fp,Y);
 610             velec            = _mm_mul_ps(qq20,VV);
 611             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 612             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
 613
 614             /* Update potential sum for this i atom from the interaction with this j atom. */
 615             velec            = _mm_andnot_ps(dummy_mask,velec);
 616             velecsum         = _mm_add_ps(velecsum,velec);
 617
 618             fscal            = felec;
 619
 620             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 621
 622              /* Update vectorial force */
 623             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 624             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 625             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 626
 627             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 628             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 629             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 630
 631             /**************************
 632              * CALCULATE INTERACTIONS *
 633              **************************/
 634
 635             r30              = _mm_mul_ps(rsq30,rinv30);
 636             r30              = _mm_andnot_ps(dummy_mask,r30);
 637
 638             /* Compute parameters for interactions between i and j atoms */
 639             qq30             = _mm_mul_ps(iq3,jq0);
 640
 641             /* Calculate table index by multiplying r with table scale and truncate to integer */
 642             rt               = _mm_mul_ps(r30,vftabscale);
 643             vfitab           = _mm_cvttps_epi32(rt);
 644 #ifdef __XOP__
 645             vfeps            = _mm_frcz_ps(rt);
 646 #else
 647             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 648 #endif
 649             twovfeps         = _mm_add_ps(vfeps,vfeps);
 650             vfitab           = _mm_slli_epi32(vfitab,2);
 651
 652             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 653             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 654             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 655             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 656             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 657             _MM_TRANSPOSE4_PS(Y,F,G,H);
 658             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 659             VV               = _mm_macc_ps(vfeps,Fp,Y);
 660             velec            = _mm_mul_ps(qq30,VV);
 661             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 662             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
 663
 664             /* Update potential sum for this i atom from the interaction with this j atom. */
 665             velec            = _mm_andnot_ps(dummy_mask,velec);
 666             velecsum         = _mm_add_ps(velecsum,velec);
 667
 668             fscal            = felec;
 669
 670             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 671
 672              /* Update vectorial force */
 673             fix3             = _mm_macc_ps(dx30,fscal,fix3);
 674             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
 675             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
 676
 677             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
 678             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
 679             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
 680
 681             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 682             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 683             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 684             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 685
 686             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
 687
 688             /* Inner loop uses 176 flops */
 689         }
 690
 691         /* End of innermost loop */
 692
 693         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 694                                               f+i_coord_offset,fshift+i_shift_offset);
 695
 696         ggid                        = gid[iidx];
 697         /* Update potential energies */
 698         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 699         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 700
 701         /* Increment number of inner iterations */
 702         inneriter                  += j_index_end - j_index_start;
 703
 704         /* Outer loop uses 26 flops */
 705     }
 706
 707     /* Increment number of outer iterations */
 708     outeriter        += nri;
 709
 710     /* Update outer/inner flops */
 711
 712     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*176);
 713 }
 714 /*
 715  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_128_fma_single
 716  * Electrostatics interaction: CubicSplineTable
 717  * VdW interaction:            LennardJones
 718  * Geometry:                   Water4-Particle
 719  * Calculate force/pot:        Force
 720  */
 721 void
 722 nb_kernel_ElecCSTab_VdwLJ_GeomW4P1_F_avx_128_fma_single
 723                     (t_nblist                    * gmx_restrict       nlist,
 724                      rvec                        * gmx_restrict          xx,
 725                      rvec                        * gmx_restrict          ff,
 726                      t_forcerec                  * gmx_restrict          fr,
 727                      t_mdatoms                   * gmx_restrict     mdatoms,
 728                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 729                      t_nrnb                      * gmx_restrict        nrnb)
 730 {
 731     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 732      * just 0 for non-waters.
 733      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 734      * jnr indices corresponding to data put in the four positions in the SIMD register.
 735      */
 736     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 737     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 738     int              jnrA,jnrB,jnrC,jnrD;
 739     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 740     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 741     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 742     real             rcutoff_scalar;
 743     real             *shiftvec,*fshift,*x,*f;
 744     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 745     real             scratch[4*DIM];
 746     __m128           fscal,rcutoff,rcutoff2,jidxall;
 747     int              vdwioffset0;
 748     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 749     int              vdwioffset1;
 750     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 751     int              vdwioffset2;
 752     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 753     int              vdwioffset3;
 754     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 755     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 756     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 757     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 758     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 759     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 760     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 761     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 762     real             *charge;
 763     int              nvdwtype;
 764     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 765     int              *vdwtype;
 766     real             *vdwparam;
 767     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 768     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 769     __m128i          vfitab;
 770     __m128i          ifour       = _mm_set1_epi32(4);
 771     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 772     real             *vftab;
 773     __m128           dummy_mask,cutoff_mask;
 774     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 775     __m128           one     = _mm_set1_ps(1.0);
 776     __m128           two     = _mm_set1_ps(2.0);
 777     x                = xx[0];
 778     f                = ff[0];
 779
 780     nri              = nlist->nri;
 781     iinr             = nlist->iinr;
 782     jindex           = nlist->jindex;
 783     jjnr             = nlist->jjnr;
 784     shiftidx         = nlist->shift;
 785     gid              = nlist->gid;
 786     shiftvec         = fr->shift_vec[0];
 787     fshift           = fr->fshift[0];
 788     facel            = _mm_set1_ps(fr->epsfac);
 789     charge           = mdatoms->chargeA;
 790     nvdwtype         = fr->ntype;
 791     vdwparam         = fr->nbfp;
 792     vdwtype          = mdatoms->typeA;
 793
 794     vftab            = kernel_data->table_elec->data;
 795     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
 796
 797     /* Setup water-specific parameters */
 798     inr              = nlist->iinr[0];
 799     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 800     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 801     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 802     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 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             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 890             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 891             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 892
 893             rinvsq00         = gmx_mm_inv_ps(rsq00);
 894
 895             /* Load parameters for j particles */
 896             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 897                                                               charge+jnrC+0,charge+jnrD+0);
 898             vdwjidx0A        = 2*vdwtype[jnrA+0];
 899             vdwjidx0B        = 2*vdwtype[jnrB+0];
 900             vdwjidx0C        = 2*vdwtype[jnrC+0];
 901             vdwjidx0D        = 2*vdwtype[jnrD+0];
 902
 903             fjx0             = _mm_setzero_ps();
 904             fjy0             = _mm_setzero_ps();
 905             fjz0             = _mm_setzero_ps();
 906
 907             /**************************
 908              * CALCULATE INTERACTIONS *
 909              **************************/
 910
 911             /* Compute parameters for interactions between i and j atoms */
 912             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 913                                          vdwparam+vdwioffset0+vdwjidx0B,
 914                                          vdwparam+vdwioffset0+vdwjidx0C,
 915                                          vdwparam+vdwioffset0+vdwjidx0D,
 916                                          &c6_00,&c12_00);
 917
 918             /* LENNARD-JONES DISPERSION/REPULSION */
 919
 920             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 921             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 922
 923             fscal            = fvdw;
 924
 925              /* Update vectorial force */
 926             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 927             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 928             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 929
 930             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 931             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 932             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 933
 934             /**************************
 935              * CALCULATE INTERACTIONS *
 936              **************************/
 937
 938             r10              = _mm_mul_ps(rsq10,rinv10);
 939
 940             /* Compute parameters for interactions between i and j atoms */
 941             qq10             = _mm_mul_ps(iq1,jq0);
 942
 943             /* Calculate table index by multiplying r with table scale and truncate to integer */
 944             rt               = _mm_mul_ps(r10,vftabscale);
 945             vfitab           = _mm_cvttps_epi32(rt);
 946 #ifdef __XOP__
 947             vfeps            = _mm_frcz_ps(rt);
 948 #else
 949             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 950 #endif
 951             twovfeps         = _mm_add_ps(vfeps,vfeps);
 952             vfitab           = _mm_slli_epi32(vfitab,2);
 953
 954             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 955             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 956             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 957             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 958             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 959             _MM_TRANSPOSE4_PS(Y,F,G,H);
 960             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 961             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 962             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 963
 964             fscal            = felec;
 965
 966              /* Update vectorial force */
 967             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 968             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 969             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 970
 971             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 972             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 973             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 974
 975             /**************************
 976              * CALCULATE INTERACTIONS *
 977              **************************/
 978
 979             r20              = _mm_mul_ps(rsq20,rinv20);
 980
 981             /* Compute parameters for interactions between i and j atoms */
 982             qq20             = _mm_mul_ps(iq2,jq0);
 983
 984             /* Calculate table index by multiplying r with table scale and truncate to integer */
 985             rt               = _mm_mul_ps(r20,vftabscale);
 986             vfitab           = _mm_cvttps_epi32(rt);
 987 #ifdef __XOP__
 988             vfeps            = _mm_frcz_ps(rt);
 989 #else
 990             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 991 #endif
 992             twovfeps         = _mm_add_ps(vfeps,vfeps);
 993             vfitab           = _mm_slli_epi32(vfitab,2);
 994
 995             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 996             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 997             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 998             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 999             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1000             _MM_TRANSPOSE4_PS(Y,F,G,H);
1001             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1002             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1003             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1004
1005             fscal            = felec;
1006
1007              /* Update vectorial force */
1008             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1009             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1010             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1011
1012             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1013             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1014             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             r30              = _mm_mul_ps(rsq30,rinv30);
1021
1022             /* Compute parameters for interactions between i and j atoms */
1023             qq30             = _mm_mul_ps(iq3,jq0);
1024
1025             /* Calculate table index by multiplying r with table scale and truncate to integer */
1026             rt               = _mm_mul_ps(r30,vftabscale);
1027             vfitab           = _mm_cvttps_epi32(rt);
1028 #ifdef __XOP__
1029             vfeps            = _mm_frcz_ps(rt);
1030 #else
1031             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1032 #endif
1033             twovfeps         = _mm_add_ps(vfeps,vfeps);
1034             vfitab           = _mm_slli_epi32(vfitab,2);
1035
1036             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1037             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1038             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1039             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1040             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1041             _MM_TRANSPOSE4_PS(Y,F,G,H);
1042             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1043             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1044             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1045
1046             fscal            = felec;
1047
1048              /* Update vectorial force */
1049             fix3             = _mm_macc_ps(dx30,fscal,fix3);
1050             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
1051             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
1052
1053             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
1054             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
1055             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1056
1057             fjptrA             = f+j_coord_offsetA;
1058             fjptrB             = f+j_coord_offsetB;
1059             fjptrC             = f+j_coord_offsetC;
1060             fjptrD             = f+j_coord_offsetD;
1061
1062             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1063
1064             /* Inner loop uses 156 flops */
1065         }
1066
1067         if(jidx<j_index_end)
1068         {
1069
1070             /* Get j neighbor index, and coordinate index */
1071             jnrlistA         = jjnr[jidx];
1072             jnrlistB         = jjnr[jidx+1];
1073             jnrlistC         = jjnr[jidx+2];
1074             jnrlistD         = jjnr[jidx+3];
1075             /* Sign of each element will be negative for non-real atoms.
1076              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1077              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1078              */
1079             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1080             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1081             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1082             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1083             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1084             j_coord_offsetA  = DIM*jnrA;
1085             j_coord_offsetB  = DIM*jnrB;
1086             j_coord_offsetC  = DIM*jnrC;
1087             j_coord_offsetD  = DIM*jnrD;
1088
1089             /* load j atom coordinates */
1090             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1091                                               x+j_coord_offsetC,x+j_coord_offsetD,
1092                                               &jx0,&jy0,&jz0);
1093
1094             /* Calculate displacement vector */
1095             dx00             = _mm_sub_ps(ix0,jx0);
1096             dy00             = _mm_sub_ps(iy0,jy0);
1097             dz00             = _mm_sub_ps(iz0,jz0);
1098             dx10             = _mm_sub_ps(ix1,jx0);
1099             dy10             = _mm_sub_ps(iy1,jy0);
1100             dz10             = _mm_sub_ps(iz1,jz0);
1101             dx20             = _mm_sub_ps(ix2,jx0);
1102             dy20             = _mm_sub_ps(iy2,jy0);
1103             dz20             = _mm_sub_ps(iz2,jz0);
1104             dx30             = _mm_sub_ps(ix3,jx0);
1105             dy30             = _mm_sub_ps(iy3,jy0);
1106             dz30             = _mm_sub_ps(iz3,jz0);
1107
1108             /* Calculate squared distance and things based on it */
1109             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1110             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1111             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1112             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1113
1114             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1115             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1116             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1117
1118             rinvsq00         = gmx_mm_inv_ps(rsq00);
1119
1120             /* Load parameters for j particles */
1121             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1122                                                               charge+jnrC+0,charge+jnrD+0);
1123             vdwjidx0A        = 2*vdwtype[jnrA+0];
1124             vdwjidx0B        = 2*vdwtype[jnrB+0];
1125             vdwjidx0C        = 2*vdwtype[jnrC+0];
1126             vdwjidx0D        = 2*vdwtype[jnrD+0];
1127
1128             fjx0             = _mm_setzero_ps();
1129             fjy0             = _mm_setzero_ps();
1130             fjz0             = _mm_setzero_ps();
1131
1132             /**************************
1133              * CALCULATE INTERACTIONS *
1134              **************************/
1135
1136             /* Compute parameters for interactions between i and j atoms */
1137             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1138                                          vdwparam+vdwioffset0+vdwjidx0B,
1139                                          vdwparam+vdwioffset0+vdwjidx0C,
1140                                          vdwparam+vdwioffset0+vdwjidx0D,
1141                                          &c6_00,&c12_00);
1142
1143             /* LENNARD-JONES DISPERSION/REPULSION */
1144
1145             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1146             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1147
1148             fscal            = fvdw;
1149
1150             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1151
1152              /* Update vectorial force */
1153             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1154             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1155             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1156
1157             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1158             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1159             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1160
1161             /**************************
1162              * CALCULATE INTERACTIONS *
1163              **************************/
1164
1165             r10              = _mm_mul_ps(rsq10,rinv10);
1166             r10              = _mm_andnot_ps(dummy_mask,r10);
1167
1168             /* Compute parameters for interactions between i and j atoms */
1169             qq10             = _mm_mul_ps(iq1,jq0);
1170
1171             /* Calculate table index by multiplying r with table scale and truncate to integer */
1172             rt               = _mm_mul_ps(r10,vftabscale);
1173             vfitab           = _mm_cvttps_epi32(rt);
1174 #ifdef __XOP__
1175             vfeps            = _mm_frcz_ps(rt);
1176 #else
1177             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1178 #endif
1179             twovfeps         = _mm_add_ps(vfeps,vfeps);
1180             vfitab           = _mm_slli_epi32(vfitab,2);
1181
1182             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1183             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1184             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1185             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1186             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1187             _MM_TRANSPOSE4_PS(Y,F,G,H);
1188             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1189             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1190             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1191
1192             fscal            = felec;
1193
1194             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1195
1196              /* Update vectorial force */
1197             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1198             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1199             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1200
1201             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1202             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1203             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1204
1205             /**************************
1206              * CALCULATE INTERACTIONS *
1207              **************************/
1208
1209             r20              = _mm_mul_ps(rsq20,rinv20);
1210             r20              = _mm_andnot_ps(dummy_mask,r20);
1211
1212             /* Compute parameters for interactions between i and j atoms */
1213             qq20             = _mm_mul_ps(iq2,jq0);
1214
1215             /* Calculate table index by multiplying r with table scale and truncate to integer */
1216             rt               = _mm_mul_ps(r20,vftabscale);
1217             vfitab           = _mm_cvttps_epi32(rt);
1218 #ifdef __XOP__
1219             vfeps            = _mm_frcz_ps(rt);
1220 #else
1221             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1222 #endif
1223             twovfeps         = _mm_add_ps(vfeps,vfeps);
1224             vfitab           = _mm_slli_epi32(vfitab,2);
1225
1226             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1227             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1228             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1229             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1230             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1231             _MM_TRANSPOSE4_PS(Y,F,G,H);
1232             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1233             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1234             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1235
1236             fscal            = felec;
1237
1238             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1239
1240              /* Update vectorial force */
1241             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1242             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1243             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1244
1245             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1246             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1247             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1248
1249             /**************************
1250              * CALCULATE INTERACTIONS *
1251              **************************/
1252
1253             r30              = _mm_mul_ps(rsq30,rinv30);
1254             r30              = _mm_andnot_ps(dummy_mask,r30);
1255
1256             /* Compute parameters for interactions between i and j atoms */
1257             qq30             = _mm_mul_ps(iq3,jq0);
1258
1259             /* Calculate table index by multiplying r with table scale and truncate to integer */
1260             rt               = _mm_mul_ps(r30,vftabscale);
1261             vfitab           = _mm_cvttps_epi32(rt);
1262 #ifdef __XOP__
1263             vfeps            = _mm_frcz_ps(rt);
1264 #else
1265             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1266 #endif
1267             twovfeps         = _mm_add_ps(vfeps,vfeps);
1268             vfitab           = _mm_slli_epi32(vfitab,2);
1269
1270             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1271             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1272             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1273             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1274             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1275             _MM_TRANSPOSE4_PS(Y,F,G,H);
1276             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1277             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1278             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq30,FF),_mm_mul_ps(vftabscale,rinv30)));
1279
1280             fscal            = felec;
1281
1282             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1283
1284              /* Update vectorial force */
1285             fix3             = _mm_macc_ps(dx30,fscal,fix3);
1286             fiy3             = _mm_macc_ps(dy30,fscal,fiy3);
1287             fiz3             = _mm_macc_ps(dz30,fscal,fiz3);
1288
1289             fjx0             = _mm_macc_ps(dx30,fscal,fjx0);
1290             fjy0             = _mm_macc_ps(dy30,fscal,fjy0);
1291             fjz0             = _mm_macc_ps(dz30,fscal,fjz0);
1292
1293             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1294             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1295             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1296             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1297
1298             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1299
1300             /* Inner loop uses 159 flops */
1301         }
1302
1303         /* End of innermost loop */
1304
1305         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1306                                               f+i_coord_offset,fshift+i_shift_offset);
1307
1308         /* Increment number of inner iterations */
1309         inneriter                  += j_index_end - j_index_start;
1310
1311         /* Outer loop uses 24 flops */
1312     }
1313
1314     /* Increment number of outer iterations */
1315     outeriter        += nri;
1316
1317     /* Update outer/inner flops */
1318
1319     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*159);
1320 }