src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecEw_VdwCSTab_GeomP1P1_avx_128_fma_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  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_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
  50 #include "kernelutil_x86_avx_128_fma_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_128_fma_double
  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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B;
  85     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     int              nvdwtype;
  90     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  91     int              *vdwtype;
  92     real             *vdwparam;
  93     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  94     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  95     __m128i          vfitab;
  96     __m128i          ifour       = _mm_set1_epi32(4);
  97     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
  98     real             *vftab;
  99     __m128i          ewitab;
 100     __m128d          ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 101     real             *ewtab;
 102     __m128d          dummy_mask,cutoff_mask;
 103     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 104     __m128d          one     = _mm_set1_pd(1.0);
 105     __m128d          two     = _mm_set1_pd(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_pd(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_vdw->data;
 124     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 125
 126     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 127     ewtab            = fr->ic->tabq_coul_FDV0;
 128     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 129     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 155
 156         fix0             = _mm_setzero_pd();
 157         fiy0             = _mm_setzero_pd();
 158         fiz0             = _mm_setzero_pd();
 159
 160         /* Load parameters for i particles */
 161         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 162         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 163
 164         /* Reset potential sums */
 165         velecsum         = _mm_setzero_pd();
 166         vvdwsum          = _mm_setzero_pd();
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 170         {
 171
 172             /* Get j neighbor index, and coordinate index */
 173             jnrA             = jjnr[jidx];
 174             jnrB             = jjnr[jidx+1];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177
 178             /* load j atom coordinates */
 179             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 180                                               &jx0,&jy0,&jz0);
 181
 182             /* Calculate displacement vector */
 183             dx00             = _mm_sub_pd(ix0,jx0);
 184             dy00             = _mm_sub_pd(iy0,jy0);
 185             dz00             = _mm_sub_pd(iz0,jz0);
 186
 187             /* Calculate squared distance and things based on it */
 188             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 189
 190             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 191
 192             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 193
 194             /* Load parameters for j particles */
 195             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 196             vdwjidx0A        = 2*vdwtype[jnrA+0];
 197             vdwjidx0B        = 2*vdwtype[jnrB+0];
 198
 199             /**************************
 200              * CALCULATE INTERACTIONS *
 201              **************************/
 202
 203             r00              = _mm_mul_pd(rsq00,rinv00);
 204
 205             /* Compute parameters for interactions between i and j atoms */
 206             qq00             = _mm_mul_pd(iq0,jq0);
 207             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 208                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 209
 210             /* Calculate table index by multiplying r with table scale and truncate to integer */
 211             rt               = _mm_mul_pd(r00,vftabscale);
 212             vfitab           = _mm_cvttpd_epi32(rt);
 213 #ifdef __XOP__
 214             vfeps            = _mm_frcz_pd(rt);
 215 #else
 216             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 217 #endif
 218             twovfeps         = _mm_add_pd(vfeps,vfeps);
 219             vfitab           = _mm_slli_epi32(vfitab,3);
 220
 221             /* EWALD ELECTROSTATICS */
 222
 223             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 224             ewrt             = _mm_mul_pd(r00,ewtabscale);
 225             ewitab           = _mm_cvttpd_epi32(ewrt);
 226 #ifdef __XOP__
 227             eweps            = _mm_frcz_pd(ewrt);
 228 #else
 229             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 230 #endif
 231             twoeweps         = _mm_add_pd(eweps,eweps);
 232             ewitab           = _mm_slli_epi32(ewitab,2);
 233             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 234             ewtabD           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
 235             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 236             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 237             ewtabFn          = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
 238             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 239             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 240             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 241             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 242             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 243
 244             /* CUBIC SPLINE TABLE DISPERSION */
 245             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 246             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 247             GMX_MM_TRANSPOSE2_PD(Y,F);
 248             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 249             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 250             GMX_MM_TRANSPOSE2_PD(G,H);
 251             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 252             VV               = _mm_macc_pd(vfeps,Fp,Y);
 253             vvdw6            = _mm_mul_pd(c6_00,VV);
 254             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 255             fvdw6            = _mm_mul_pd(c6_00,FF);
 256
 257             /* CUBIC SPLINE TABLE REPULSION */
 258             vfitab           = _mm_add_epi32(vfitab,ifour);
 259             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 260             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 261             GMX_MM_TRANSPOSE2_PD(Y,F);
 262             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 263             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 264             GMX_MM_TRANSPOSE2_PD(G,H);
 265             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 266             VV               = _mm_macc_pd(vfeps,Fp,Y);
 267             vvdw12           = _mm_mul_pd(c12_00,VV);
 268             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 269             fvdw12           = _mm_mul_pd(c12_00,FF);
 270             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 271             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 272
 273             /* Update potential sum for this i atom from the interaction with this j atom. */
 274             velecsum         = _mm_add_pd(velecsum,velec);
 275             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 276
 277             fscal            = _mm_add_pd(felec,fvdw);
 278
 279             /* Update vectorial force */
 280             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 281             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 282             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 283
 284             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 285                                                    _mm_mul_pd(dx00,fscal),
 286                                                    _mm_mul_pd(dy00,fscal),
 287                                                    _mm_mul_pd(dz00,fscal));
 288
 289             /* Inner loop uses 78 flops */
 290         }
 291
 292         if(jidx<j_index_end)
 293         {
 294
 295             jnrA             = jjnr[jidx];
 296             j_coord_offsetA  = DIM*jnrA;
 297
 298             /* load j atom coordinates */
 299             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 300                                               &jx0,&jy0,&jz0);
 301
 302             /* Calculate displacement vector */
 303             dx00             = _mm_sub_pd(ix0,jx0);
 304             dy00             = _mm_sub_pd(iy0,jy0);
 305             dz00             = _mm_sub_pd(iz0,jz0);
 306
 307             /* Calculate squared distance and things based on it */
 308             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 309
 310             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 311
 312             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 313
 314             /* Load parameters for j particles */
 315             jq0              = _mm_load_sd(charge+jnrA+0);
 316             vdwjidx0A        = 2*vdwtype[jnrA+0];
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             r00              = _mm_mul_pd(rsq00,rinv00);
 323
 324             /* Compute parameters for interactions between i and j atoms */
 325             qq00             = _mm_mul_pd(iq0,jq0);
 326             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 327
 328             /* Calculate table index by multiplying r with table scale and truncate to integer */
 329             rt               = _mm_mul_pd(r00,vftabscale);
 330             vfitab           = _mm_cvttpd_epi32(rt);
 331 #ifdef __XOP__
 332             vfeps            = _mm_frcz_pd(rt);
 333 #else
 334             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 335 #endif
 336             twovfeps         = _mm_add_pd(vfeps,vfeps);
 337             vfitab           = _mm_slli_epi32(vfitab,3);
 338
 339             /* EWALD ELECTROSTATICS */
 340
 341             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 342             ewrt             = _mm_mul_pd(r00,ewtabscale);
 343             ewitab           = _mm_cvttpd_epi32(ewrt);
 344 #ifdef __XOP__
 345             eweps            = _mm_frcz_pd(ewrt);
 346 #else
 347             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 348 #endif
 349             twoeweps         = _mm_add_pd(eweps,eweps);
 350             ewitab           = _mm_slli_epi32(ewitab,2);
 351             ewtabF           = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
 352             ewtabD           = _mm_setzero_pd();
 353             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 354             ewtabV           = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
 355             ewtabFn          = _mm_setzero_pd();
 356             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 357             felec            = _mm_macc_pd(eweps,ewtabD,ewtabF);
 358             velec            = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
 359             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 360             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 361
 362             /* CUBIC SPLINE TABLE DISPERSION */
 363             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 364             F                = _mm_setzero_pd();
 365             GMX_MM_TRANSPOSE2_PD(Y,F);
 366             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 367             H                = _mm_setzero_pd();
 368             GMX_MM_TRANSPOSE2_PD(G,H);
 369             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 370             VV               = _mm_macc_pd(vfeps,Fp,Y);
 371             vvdw6            = _mm_mul_pd(c6_00,VV);
 372             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 373             fvdw6            = _mm_mul_pd(c6_00,FF);
 374
 375             /* CUBIC SPLINE TABLE REPULSION */
 376             vfitab           = _mm_add_epi32(vfitab,ifour);
 377             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 378             F                = _mm_setzero_pd();
 379             GMX_MM_TRANSPOSE2_PD(Y,F);
 380             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 381             H                = _mm_setzero_pd();
 382             GMX_MM_TRANSPOSE2_PD(G,H);
 383             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 384             VV               = _mm_macc_pd(vfeps,Fp,Y);
 385             vvdw12           = _mm_mul_pd(c12_00,VV);
 386             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 387             fvdw12           = _mm_mul_pd(c12_00,FF);
 388             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 389             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 390
 391             /* Update potential sum for this i atom from the interaction with this j atom. */
 392             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 393             velecsum         = _mm_add_pd(velecsum,velec);
 394             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 395             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 396
 397             fscal            = _mm_add_pd(felec,fvdw);
 398
 399             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 400
 401             /* Update vectorial force */
 402             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 403             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 404             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 405
 406             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 407                                                    _mm_mul_pd(dx00,fscal),
 408                                                    _mm_mul_pd(dy00,fscal),
 409                                                    _mm_mul_pd(dz00,fscal));
 410
 411             /* Inner loop uses 78 flops */
 412         }
 413
 414         /* End of innermost loop */
 415
 416         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 417                                               f+i_coord_offset,fshift+i_shift_offset);
 418
 419         ggid                        = gid[iidx];
 420         /* Update potential energies */
 421         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 422         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 423
 424         /* Increment number of inner iterations */
 425         inneriter                  += j_index_end - j_index_start;
 426
 427         /* Outer loop uses 9 flops */
 428     }
 429
 430     /* Increment number of outer iterations */
 431     outeriter        += nri;
 432
 433     /* Update outer/inner flops */
 434
 435     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*78);
 436 }
 437 /*
 438  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_128_fma_double
 439  * Electrostatics interaction: Ewald
 440  * VdW interaction:            CubicSplineTable
 441  * Geometry:                   Particle-Particle
 442  * Calculate force/pot:        Force
 443  */
 444 void
 445 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_128_fma_double
 446                     (t_nblist                    * gmx_restrict       nlist,
 447                      rvec                        * gmx_restrict          xx,
 448                      rvec                        * gmx_restrict          ff,
 449                      t_forcerec                  * gmx_restrict          fr,
 450                      t_mdatoms                   * gmx_restrict     mdatoms,
 451                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 452                      t_nrnb                      * gmx_restrict        nrnb)
 453 {
 454     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 455      * just 0 for non-waters.
 456      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 457      * jnr indices corresponding to data put in the four positions in the SIMD register.
 458      */
 459     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 460     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 461     int              jnrA,jnrB;
 462     int              j_coord_offsetA,j_coord_offsetB;
 463     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 464     real             rcutoff_scalar;
 465     real             *shiftvec,*fshift,*x,*f;
 466     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 467     int              vdwioffset0;
 468     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 469     int              vdwjidx0A,vdwjidx0B;
 470     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 471     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 472     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 473     real             *charge;
 474     int              nvdwtype;
 475     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 476     int              *vdwtype;
 477     real             *vdwparam;
 478     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 479     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 480     __m128i          vfitab;
 481     __m128i          ifour       = _mm_set1_epi32(4);
 482     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 483     real             *vftab;
 484     __m128i          ewitab;
 485     __m128d          ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 486     real             *ewtab;
 487     __m128d          dummy_mask,cutoff_mask;
 488     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 489     __m128d          one     = _mm_set1_pd(1.0);
 490     __m128d          two     = _mm_set1_pd(2.0);
 491     x                = xx[0];
 492     f                = ff[0];
 493
 494     nri              = nlist->nri;
 495     iinr             = nlist->iinr;
 496     jindex           = nlist->jindex;
 497     jjnr             = nlist->jjnr;
 498     shiftidx         = nlist->shift;
 499     gid              = nlist->gid;
 500     shiftvec         = fr->shift_vec[0];
 501     fshift           = fr->fshift[0];
 502     facel            = _mm_set1_pd(fr->epsfac);
 503     charge           = mdatoms->chargeA;
 504     nvdwtype         = fr->ntype;
 505     vdwparam         = fr->nbfp;
 506     vdwtype          = mdatoms->typeA;
 507
 508     vftab            = kernel_data->table_vdw->data;
 509     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 510
 511     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 512     ewtab            = fr->ic->tabq_coul_F;
 513     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 514     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 515
 516     /* Avoid stupid compiler warnings */
 517     jnrA = jnrB = 0;
 518     j_coord_offsetA = 0;
 519     j_coord_offsetB = 0;
 520
 521     outeriter        = 0;
 522     inneriter        = 0;
 523
 524     /* Start outer loop over neighborlists */
 525     for(iidx=0; iidx<nri; iidx++)
 526     {
 527         /* Load shift vector for this list */
 528         i_shift_offset   = DIM*shiftidx[iidx];
 529
 530         /* Load limits for loop over neighbors */
 531         j_index_start    = jindex[iidx];
 532         j_index_end      = jindex[iidx+1];
 533
 534         /* Get outer coordinate index */
 535         inr              = iinr[iidx];
 536         i_coord_offset   = DIM*inr;
 537
 538         /* Load i particle coords and add shift vector */
 539         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 540
 541         fix0             = _mm_setzero_pd();
 542         fiy0             = _mm_setzero_pd();
 543         fiz0             = _mm_setzero_pd();
 544
 545         /* Load parameters for i particles */
 546         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 547         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 548
 549         /* Start inner kernel loop */
 550         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 551         {
 552
 553             /* Get j neighbor index, and coordinate index */
 554             jnrA             = jjnr[jidx];
 555             jnrB             = jjnr[jidx+1];
 556             j_coord_offsetA  = DIM*jnrA;
 557             j_coord_offsetB  = DIM*jnrB;
 558
 559             /* load j atom coordinates */
 560             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 561                                               &jx0,&jy0,&jz0);
 562
 563             /* Calculate displacement vector */
 564             dx00             = _mm_sub_pd(ix0,jx0);
 565             dy00             = _mm_sub_pd(iy0,jy0);
 566             dz00             = _mm_sub_pd(iz0,jz0);
 567
 568             /* Calculate squared distance and things based on it */
 569             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 570
 571             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 572
 573             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 574
 575             /* Load parameters for j particles */
 576             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 577             vdwjidx0A        = 2*vdwtype[jnrA+0];
 578             vdwjidx0B        = 2*vdwtype[jnrB+0];
 579
 580             /**************************
 581              * CALCULATE INTERACTIONS *
 582              **************************/
 583
 584             r00              = _mm_mul_pd(rsq00,rinv00);
 585
 586             /* Compute parameters for interactions between i and j atoms */
 587             qq00             = _mm_mul_pd(iq0,jq0);
 588             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 589                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 590
 591             /* Calculate table index by multiplying r with table scale and truncate to integer */
 592             rt               = _mm_mul_pd(r00,vftabscale);
 593             vfitab           = _mm_cvttpd_epi32(rt);
 594 #ifdef __XOP__
 595             vfeps            = _mm_frcz_pd(rt);
 596 #else
 597             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 598 #endif
 599             twovfeps         = _mm_add_pd(vfeps,vfeps);
 600             vfitab           = _mm_slli_epi32(vfitab,3);
 601
 602             /* EWALD ELECTROSTATICS */
 603
 604             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 605             ewrt             = _mm_mul_pd(r00,ewtabscale);
 606             ewitab           = _mm_cvttpd_epi32(ewrt);
 607 #ifdef __XOP__
 608             eweps            = _mm_frcz_pd(ewrt);
 609 #else
 610             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 611 #endif
 612             twoeweps         = _mm_add_pd(eweps,eweps);
 613             gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
 614                                          &ewtabF,&ewtabFn);
 615             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
 616             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 617
 618             /* CUBIC SPLINE TABLE DISPERSION */
 619             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 620             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 621             GMX_MM_TRANSPOSE2_PD(Y,F);
 622             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 623             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 624             GMX_MM_TRANSPOSE2_PD(G,H);
 625             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 626             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 627             fvdw6            = _mm_mul_pd(c6_00,FF);
 628
 629             /* CUBIC SPLINE TABLE REPULSION */
 630             vfitab           = _mm_add_epi32(vfitab,ifour);
 631             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 632             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 633             GMX_MM_TRANSPOSE2_PD(Y,F);
 634             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 635             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 636             GMX_MM_TRANSPOSE2_PD(G,H);
 637             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 638             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 639             fvdw12           = _mm_mul_pd(c12_00,FF);
 640             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 641
 642             fscal            = _mm_add_pd(felec,fvdw);
 643
 644             /* Update vectorial force */
 645             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 646             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 647             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 648
 649             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 650                                                    _mm_mul_pd(dx00,fscal),
 651                                                    _mm_mul_pd(dy00,fscal),
 652                                                    _mm_mul_pd(dz00,fscal));
 653
 654             /* Inner loop uses 65 flops */
 655         }
 656
 657         if(jidx<j_index_end)
 658         {
 659
 660             jnrA             = jjnr[jidx];
 661             j_coord_offsetA  = DIM*jnrA;
 662
 663             /* load j atom coordinates */
 664             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 665                                               &jx0,&jy0,&jz0);
 666
 667             /* Calculate displacement vector */
 668             dx00             = _mm_sub_pd(ix0,jx0);
 669             dy00             = _mm_sub_pd(iy0,jy0);
 670             dz00             = _mm_sub_pd(iz0,jz0);
 671
 672             /* Calculate squared distance and things based on it */
 673             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 674
 675             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 676
 677             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 678
 679             /* Load parameters for j particles */
 680             jq0              = _mm_load_sd(charge+jnrA+0);
 681             vdwjidx0A        = 2*vdwtype[jnrA+0];
 682
 683             /**************************
 684              * CALCULATE INTERACTIONS *
 685              **************************/
 686
 687             r00              = _mm_mul_pd(rsq00,rinv00);
 688
 689             /* Compute parameters for interactions between i and j atoms */
 690             qq00             = _mm_mul_pd(iq0,jq0);
 691             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 692
 693             /* Calculate table index by multiplying r with table scale and truncate to integer */
 694             rt               = _mm_mul_pd(r00,vftabscale);
 695             vfitab           = _mm_cvttpd_epi32(rt);
 696 #ifdef __XOP__
 697             vfeps            = _mm_frcz_pd(rt);
 698 #else
 699             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 700 #endif
 701             twovfeps         = _mm_add_pd(vfeps,vfeps);
 702             vfitab           = _mm_slli_epi32(vfitab,3);
 703
 704             /* EWALD ELECTROSTATICS */
 705
 706             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 707             ewrt             = _mm_mul_pd(r00,ewtabscale);
 708             ewitab           = _mm_cvttpd_epi32(ewrt);
 709 #ifdef __XOP__
 710             eweps            = _mm_frcz_pd(ewrt);
 711 #else
 712             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 713 #endif
 714             twoeweps         = _mm_add_pd(eweps,eweps);
 715             gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
 716             felec            = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
 717             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 718
 719             /* CUBIC SPLINE TABLE DISPERSION */
 720             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 721             F                = _mm_setzero_pd();
 722             GMX_MM_TRANSPOSE2_PD(Y,F);
 723             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 724             H                = _mm_setzero_pd();
 725             GMX_MM_TRANSPOSE2_PD(G,H);
 726             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 727             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 728             fvdw6            = _mm_mul_pd(c6_00,FF);
 729
 730             /* CUBIC SPLINE TABLE REPULSION */
 731             vfitab           = _mm_add_epi32(vfitab,ifour);
 732             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 733             F                = _mm_setzero_pd();
 734             GMX_MM_TRANSPOSE2_PD(Y,F);
 735             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 736             H                = _mm_setzero_pd();
 737             GMX_MM_TRANSPOSE2_PD(G,H);
 738             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 739             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 740             fvdw12           = _mm_mul_pd(c12_00,FF);
 741             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 742
 743             fscal            = _mm_add_pd(felec,fvdw);
 744
 745             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 746
 747             /* Update vectorial force */
 748             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 749             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 750             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 751
 752             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 753                                                    _mm_mul_pd(dx00,fscal),
 754                                                    _mm_mul_pd(dy00,fscal),
 755                                                    _mm_mul_pd(dz00,fscal));
 756
 757             /* Inner loop uses 65 flops */
 758         }
 759
 760         /* End of innermost loop */
 761
 762         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 763                                               f+i_coord_offset,fshift+i_shift_offset);
 764
 765         /* Increment number of inner iterations */
 766         inneriter                  += j_index_end - j_index_start;
 767
 768         /* Outer loop uses 7 flops */
 769     }
 770
 771     /* Increment number of outer iterations */
 772     outeriter        += nri;
 773
 774     /* Update outer/inner flops */
 775
 776     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*65);
 777 }