src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecGB_VdwNone_GeomP1P1_avx_256_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_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_avx_256_single
  52  * Electrostatics interaction: GeneralizedBorn
  53  * VdW interaction:            None
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr0;
  87     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  89     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  91     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     __m256i          gbitab;
  94     __m128i          gbitab_lo,gbitab_hi;
  95     __m256           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
  96     __m256           minushalf = _mm256_set1_ps(-0.5);
  97     real             *invsqrta,*dvda,*gbtab;
  98     __m256i          vfitab;
  99     __m128i          vfitab_lo,vfitab_hi;
 100     __m128i          ifour       = _mm_set1_epi32(4);
 101     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 102     real             *vftab;
 103     __m256           dummy_mask,cutoff_mask;
 104     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 105     __m256           one     = _mm256_set1_ps(1.0);
 106     __m256           two     = _mm256_set1_ps(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm256_set1_ps(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120
 121     invsqrta         = fr->invsqrta;
 122     dvda             = fr->dvda;
 123     gbtabscale       = _mm256_set1_ps(fr->gbtab.scale);
 124     gbtab            = fr->gbtab.data;
 125     gbinvepsdiff     = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 126
 127     /* Avoid stupid compiler warnings */
 128     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 129     j_coord_offsetA = 0;
 130     j_coord_offsetB = 0;
 131     j_coord_offsetC = 0;
 132     j_coord_offsetD = 0;
 133     j_coord_offsetE = 0;
 134     j_coord_offsetF = 0;
 135     j_coord_offsetG = 0;
 136     j_coord_offsetH = 0;
 137
 138     outeriter        = 0;
 139     inneriter        = 0;
 140
 141     for(iidx=0;iidx<4*DIM;iidx++)
 142     {
 143         scratch[iidx] = 0.0;
 144     }
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 162
 163         fix0             = _mm256_setzero_ps();
 164         fiy0             = _mm256_setzero_ps();
 165         fiz0             = _mm256_setzero_ps();
 166
 167         /* Load parameters for i particles */
 168         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 169         isai0            = _mm256_set1_ps(invsqrta[inr+0]);
 170
 171         /* Reset potential sums */
 172         velecsum         = _mm256_setzero_ps();
 173         vgbsum           = _mm256_setzero_ps();
 174         dvdasum          = _mm256_setzero_ps();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             jnrC             = jjnr[jidx+2];
 184             jnrD             = jjnr[jidx+3];
 185             jnrE             = jjnr[jidx+4];
 186             jnrF             = jjnr[jidx+5];
 187             jnrG             = jjnr[jidx+6];
 188             jnrH             = jjnr[jidx+7];
 189             j_coord_offsetA  = DIM*jnrA;
 190             j_coord_offsetB  = DIM*jnrB;
 191             j_coord_offsetC  = DIM*jnrC;
 192             j_coord_offsetD  = DIM*jnrD;
 193             j_coord_offsetE  = DIM*jnrE;
 194             j_coord_offsetF  = DIM*jnrF;
 195             j_coord_offsetG  = DIM*jnrG;
 196             j_coord_offsetH  = DIM*jnrH;
 197
 198             /* load j atom coordinates */
 199             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 200                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 201                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 202                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 203                                                  &jx0,&jy0,&jz0);
 204
 205             /* Calculate displacement vector */
 206             dx00             = _mm256_sub_ps(ix0,jx0);
 207             dy00             = _mm256_sub_ps(iy0,jy0);
 208             dz00             = _mm256_sub_ps(iz0,jz0);
 209
 210             /* Calculate squared distance and things based on it */
 211             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 212
 213             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 214
 215             /* Load parameters for j particles */
 216             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 217                                                                  charge+jnrC+0,charge+jnrD+0,
 218                                                                  charge+jnrE+0,charge+jnrF+0,
 219                                                                  charge+jnrG+0,charge+jnrH+0);
 220             isaj0            = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 221                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0,
 222                                                                  invsqrta+jnrE+0,invsqrta+jnrF+0,
 223                                                                  invsqrta+jnrG+0,invsqrta+jnrH+0);
 224
 225             /**************************
 226              * CALCULATE INTERACTIONS *
 227              **************************/
 228
 229             r00              = _mm256_mul_ps(rsq00,rinv00);
 230
 231             /* Compute parameters for interactions between i and j atoms */
 232             qq00             = _mm256_mul_ps(iq0,jq0);
 233
 234             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 235             isaprod          = _mm256_mul_ps(isai0,isaj0);
 236             gbqqfactor       = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
 237             gbscale          = _mm256_mul_ps(isaprod,gbtabscale);
 238
 239             /* Calculate generalized born table index - this is a separate table from the normal one,
 240              * but we use the same procedure by multiplying r with scale and truncating to integer.
 241              */
 242             rt               = _mm256_mul_ps(r00,gbscale);
 243             gbitab           = _mm256_cvttps_epi32(rt);
 244             gbeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 245             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 246             gbitab_lo        = _mm256_extractf128_si256(gbitab,0x0);
 247             gbitab_hi        = _mm256_extractf128_si256(gbitab,0x1);
 248             gbitab_lo        = _mm_slli_epi32(gbitab_lo,2);
 249             gbitab_hi        = _mm_slli_epi32(gbitab_hi,2);
 250             Y                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
 251                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
 252             F                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
 253                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
 254             G                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
 255                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
 256             H                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
 257                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
 258             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 259             Heps             = _mm256_mul_ps(gbeps,H);
 260             Fp               = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
 261             VV               = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
 262             vgb              = _mm256_mul_ps(gbqqfactor,VV);
 263
 264             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 265             fgb              = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
 266             dvdatmp          = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
 267             dvdasum          = _mm256_add_ps(dvdasum,dvdatmp);
 268             fjptrA           = dvda+jnrA;
 269             fjptrB           = dvda+jnrB;
 270             fjptrC           = dvda+jnrC;
 271             fjptrD           = dvda+jnrD;
 272             fjptrE           = dvda+jnrE;
 273             fjptrF           = dvda+jnrF;
 274             fjptrG           = dvda+jnrG;
 275             fjptrH           = dvda+jnrH;
 276             gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 277                                                  _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
 278             velec            = _mm256_mul_ps(qq00,rinv00);
 279             felec            = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
 280
 281             /* Update potential sum for this i atom from the interaction with this j atom. */
 282             velecsum         = _mm256_add_ps(velecsum,velec);
 283             vgbsum           = _mm256_add_ps(vgbsum,vgb);
 284
 285             fscal            = felec;
 286
 287             /* Calculate temporary vectorial force */
 288             tx               = _mm256_mul_ps(fscal,dx00);
 289             ty               = _mm256_mul_ps(fscal,dy00);
 290             tz               = _mm256_mul_ps(fscal,dz00);
 291
 292             /* Update vectorial force */
 293             fix0             = _mm256_add_ps(fix0,tx);
 294             fiy0             = _mm256_add_ps(fiy0,ty);
 295             fiz0             = _mm256_add_ps(fiz0,tz);
 296
 297             fjptrA             = f+j_coord_offsetA;
 298             fjptrB             = f+j_coord_offsetB;
 299             fjptrC             = f+j_coord_offsetC;
 300             fjptrD             = f+j_coord_offsetD;
 301             fjptrE             = f+j_coord_offsetE;
 302             fjptrF             = f+j_coord_offsetF;
 303             fjptrG             = f+j_coord_offsetG;
 304             fjptrH             = f+j_coord_offsetH;
 305             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 306
 307             /* Inner loop uses 57 flops */
 308         }
 309
 310         if(jidx<j_index_end)
 311         {
 312
 313             /* Get j neighbor index, and coordinate index */
 314             jnrlistA         = jjnr[jidx];
 315             jnrlistB         = jjnr[jidx+1];
 316             jnrlistC         = jjnr[jidx+2];
 317             jnrlistD         = jjnr[jidx+3];
 318             jnrlistE         = jjnr[jidx+4];
 319             jnrlistF         = jjnr[jidx+5];
 320             jnrlistG         = jjnr[jidx+6];
 321             jnrlistH         = jjnr[jidx+7];
 322             /* Sign of each element will be negative for non-real atoms.
 323              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 324              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 325              */
 326             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 327                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 328
 329             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 330             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 331             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 332             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 333             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 334             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 335             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 336             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 337             j_coord_offsetA  = DIM*jnrA;
 338             j_coord_offsetB  = DIM*jnrB;
 339             j_coord_offsetC  = DIM*jnrC;
 340             j_coord_offsetD  = DIM*jnrD;
 341             j_coord_offsetE  = DIM*jnrE;
 342             j_coord_offsetF  = DIM*jnrF;
 343             j_coord_offsetG  = DIM*jnrG;
 344             j_coord_offsetH  = DIM*jnrH;
 345
 346             /* load j atom coordinates */
 347             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 348                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 349                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 350                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 351                                                  &jx0,&jy0,&jz0);
 352
 353             /* Calculate displacement vector */
 354             dx00             = _mm256_sub_ps(ix0,jx0);
 355             dy00             = _mm256_sub_ps(iy0,jy0);
 356             dz00             = _mm256_sub_ps(iz0,jz0);
 357
 358             /* Calculate squared distance and things based on it */
 359             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 360
 361             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 362
 363             /* Load parameters for j particles */
 364             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 365                                                                  charge+jnrC+0,charge+jnrD+0,
 366                                                                  charge+jnrE+0,charge+jnrF+0,
 367                                                                  charge+jnrG+0,charge+jnrH+0);
 368             isaj0            = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 369                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0,
 370                                                                  invsqrta+jnrE+0,invsqrta+jnrF+0,
 371                                                                  invsqrta+jnrG+0,invsqrta+jnrH+0);
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             r00              = _mm256_mul_ps(rsq00,rinv00);
 378             r00              = _mm256_andnot_ps(dummy_mask,r00);
 379
 380             /* Compute parameters for interactions between i and j atoms */
 381             qq00             = _mm256_mul_ps(iq0,jq0);
 382
 383             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 384             isaprod          = _mm256_mul_ps(isai0,isaj0);
 385             gbqqfactor       = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
 386             gbscale          = _mm256_mul_ps(isaprod,gbtabscale);
 387
 388             /* Calculate generalized born table index - this is a separate table from the normal one,
 389              * but we use the same procedure by multiplying r with scale and truncating to integer.
 390              */
 391             rt               = _mm256_mul_ps(r00,gbscale);
 392             gbitab           = _mm256_cvttps_epi32(rt);
 393             gbeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 394             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 395             gbitab_lo        = _mm256_extractf128_si256(gbitab,0x0);
 396             gbitab_hi        = _mm256_extractf128_si256(gbitab,0x1);
 397             gbitab_lo        = _mm_slli_epi32(gbitab_lo,2);
 398             gbitab_hi        = _mm_slli_epi32(gbitab_hi,2);
 399             Y                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
 400                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
 401             F                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
 402                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
 403             G                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
 404                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
 405             H                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
 406                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
 407             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 408             Heps             = _mm256_mul_ps(gbeps,H);
 409             Fp               = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
 410             VV               = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
 411             vgb              = _mm256_mul_ps(gbqqfactor,VV);
 412
 413             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 414             fgb              = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
 415             dvdatmp          = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
 416             dvdatmp          = _mm256_andnot_ps(dummy_mask,dvdatmp);
 417             dvdasum          = _mm256_add_ps(dvdasum,dvdatmp);
 418             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
 419             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 420             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 421             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 422             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 423             fjptrE             = (jnrlistE>=0) ? dvda+jnrE : scratch;
 424             fjptrF             = (jnrlistF>=0) ? dvda+jnrF : scratch;
 425             fjptrG             = (jnrlistG>=0) ? dvda+jnrG : scratch;
 426             fjptrH             = (jnrlistH>=0) ? dvda+jnrH : scratch;
 427             gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 428                                                  _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
 429             velec            = _mm256_mul_ps(qq00,rinv00);
 430             felec            = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
 431
 432             /* Update potential sum for this i atom from the interaction with this j atom. */
 433             velec            = _mm256_andnot_ps(dummy_mask,velec);
 434             velecsum         = _mm256_add_ps(velecsum,velec);
 435             vgb              = _mm256_andnot_ps(dummy_mask,vgb);
 436             vgbsum           = _mm256_add_ps(vgbsum,vgb);
 437
 438             fscal            = felec;
 439
 440             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 441
 442             /* Calculate temporary vectorial force */
 443             tx               = _mm256_mul_ps(fscal,dx00);
 444             ty               = _mm256_mul_ps(fscal,dy00);
 445             tz               = _mm256_mul_ps(fscal,dz00);
 446
 447             /* Update vectorial force */
 448             fix0             = _mm256_add_ps(fix0,tx);
 449             fiy0             = _mm256_add_ps(fiy0,ty);
 450             fiz0             = _mm256_add_ps(fiz0,tz);
 451
 452             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 453             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 454             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 455             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 456             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 457             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 458             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 459             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 460             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 461
 462             /* Inner loop uses 58 flops */
 463         }
 464
 465         /* End of innermost loop */
 466
 467         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 468                                                  f+i_coord_offset,fshift+i_shift_offset);
 469
 470         ggid                        = gid[iidx];
 471         /* Update potential energies */
 472         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 473         gmx_mm256_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
 474         dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
 475         gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
 476
 477         /* Increment number of inner iterations */
 478         inneriter                  += j_index_end - j_index_start;
 479
 480         /* Outer loop uses 9 flops */
 481     }
 482
 483     /* Increment number of outer iterations */
 484     outeriter        += nri;
 485
 486     /* Update outer/inner flops */
 487
 488     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*58);
 489 }
 490 /*
 491  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_256_single
 492  * Electrostatics interaction: GeneralizedBorn
 493  * VdW interaction:            None
 494  * Geometry:                   Particle-Particle
 495  * Calculate force/pot:        Force
 496  */
 497 void
 498 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_avx_256_single
 499                     (t_nblist                    * gmx_restrict       nlist,
 500                      rvec                        * gmx_restrict          xx,
 501                      rvec                        * gmx_restrict          ff,
 502                      t_forcerec                  * gmx_restrict          fr,
 503                      t_mdatoms                   * gmx_restrict     mdatoms,
 504                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 505                      t_nrnb                      * gmx_restrict        nrnb)
 506 {
 507     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 508      * just 0 for non-waters.
 509      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
 510      * jnr indices corresponding to data put in the four positions in the SIMD register.
 511      */
 512     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 513     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 514     int              jnrA,jnrB,jnrC,jnrD;
 515     int              jnrE,jnrF,jnrG,jnrH;
 516     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 517     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
 518     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 519     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
 520     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 521     real             rcutoff_scalar;
 522     real             *shiftvec,*fshift,*x,*f;
 523     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
 524     real             scratch[4*DIM];
 525     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 526     real *           vdwioffsetptr0;
 527     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 528     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
 529     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 530     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 531     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 532     real             *charge;
 533     __m256i          gbitab;
 534     __m128i          gbitab_lo,gbitab_hi;
 535     __m256           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 536     __m256           minushalf = _mm256_set1_ps(-0.5);
 537     real             *invsqrta,*dvda,*gbtab;
 538     __m256i          vfitab;
 539     __m128i          vfitab_lo,vfitab_hi;
 540     __m128i          ifour       = _mm_set1_epi32(4);
 541     __m256           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 542     real             *vftab;
 543     __m256           dummy_mask,cutoff_mask;
 544     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 545     __m256           one     = _mm256_set1_ps(1.0);
 546     __m256           two     = _mm256_set1_ps(2.0);
 547     x                = xx[0];
 548     f                = ff[0];
 549
 550     nri              = nlist->nri;
 551     iinr             = nlist->iinr;
 552     jindex           = nlist->jindex;
 553     jjnr             = nlist->jjnr;
 554     shiftidx         = nlist->shift;
 555     gid              = nlist->gid;
 556     shiftvec         = fr->shift_vec[0];
 557     fshift           = fr->fshift[0];
 558     facel            = _mm256_set1_ps(fr->epsfac);
 559     charge           = mdatoms->chargeA;
 560
 561     invsqrta         = fr->invsqrta;
 562     dvda             = fr->dvda;
 563     gbtabscale       = _mm256_set1_ps(fr->gbtab.scale);
 564     gbtab            = fr->gbtab.data;
 565     gbinvepsdiff     = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 566
 567     /* Avoid stupid compiler warnings */
 568     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 569     j_coord_offsetA = 0;
 570     j_coord_offsetB = 0;
 571     j_coord_offsetC = 0;
 572     j_coord_offsetD = 0;
 573     j_coord_offsetE = 0;
 574     j_coord_offsetF = 0;
 575     j_coord_offsetG = 0;
 576     j_coord_offsetH = 0;
 577
 578     outeriter        = 0;
 579     inneriter        = 0;
 580
 581     for(iidx=0;iidx<4*DIM;iidx++)
 582     {
 583         scratch[iidx] = 0.0;
 584     }
 585
 586     /* Start outer loop over neighborlists */
 587     for(iidx=0; iidx<nri; iidx++)
 588     {
 589         /* Load shift vector for this list */
 590         i_shift_offset   = DIM*shiftidx[iidx];
 591
 592         /* Load limits for loop over neighbors */
 593         j_index_start    = jindex[iidx];
 594         j_index_end      = jindex[iidx+1];
 595
 596         /* Get outer coordinate index */
 597         inr              = iinr[iidx];
 598         i_coord_offset   = DIM*inr;
 599
 600         /* Load i particle coords and add shift vector */
 601         gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 602
 603         fix0             = _mm256_setzero_ps();
 604         fiy0             = _mm256_setzero_ps();
 605         fiz0             = _mm256_setzero_ps();
 606
 607         /* Load parameters for i particles */
 608         iq0              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
 609         isai0            = _mm256_set1_ps(invsqrta[inr+0]);
 610
 611         dvdasum          = _mm256_setzero_ps();
 612
 613         /* Start inner kernel loop */
 614         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 615         {
 616
 617             /* Get j neighbor index, and coordinate index */
 618             jnrA             = jjnr[jidx];
 619             jnrB             = jjnr[jidx+1];
 620             jnrC             = jjnr[jidx+2];
 621             jnrD             = jjnr[jidx+3];
 622             jnrE             = jjnr[jidx+4];
 623             jnrF             = jjnr[jidx+5];
 624             jnrG             = jjnr[jidx+6];
 625             jnrH             = jjnr[jidx+7];
 626             j_coord_offsetA  = DIM*jnrA;
 627             j_coord_offsetB  = DIM*jnrB;
 628             j_coord_offsetC  = DIM*jnrC;
 629             j_coord_offsetD  = DIM*jnrD;
 630             j_coord_offsetE  = DIM*jnrE;
 631             j_coord_offsetF  = DIM*jnrF;
 632             j_coord_offsetG  = DIM*jnrG;
 633             j_coord_offsetH  = DIM*jnrH;
 634
 635             /* load j atom coordinates */
 636             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 637                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 638                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 639                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 640                                                  &jx0,&jy0,&jz0);
 641
 642             /* Calculate displacement vector */
 643             dx00             = _mm256_sub_ps(ix0,jx0);
 644             dy00             = _mm256_sub_ps(iy0,jy0);
 645             dz00             = _mm256_sub_ps(iz0,jz0);
 646
 647             /* Calculate squared distance and things based on it */
 648             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 649
 650             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 651
 652             /* Load parameters for j particles */
 653             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 654                                                                  charge+jnrC+0,charge+jnrD+0,
 655                                                                  charge+jnrE+0,charge+jnrF+0,
 656                                                                  charge+jnrG+0,charge+jnrH+0);
 657             isaj0            = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 658                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0,
 659                                                                  invsqrta+jnrE+0,invsqrta+jnrF+0,
 660                                                                  invsqrta+jnrG+0,invsqrta+jnrH+0);
 661
 662             /**************************
 663              * CALCULATE INTERACTIONS *
 664              **************************/
 665
 666             r00              = _mm256_mul_ps(rsq00,rinv00);
 667
 668             /* Compute parameters for interactions between i and j atoms */
 669             qq00             = _mm256_mul_ps(iq0,jq0);
 670
 671             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 672             isaprod          = _mm256_mul_ps(isai0,isaj0);
 673             gbqqfactor       = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
 674             gbscale          = _mm256_mul_ps(isaprod,gbtabscale);
 675
 676             /* Calculate generalized born table index - this is a separate table from the normal one,
 677              * but we use the same procedure by multiplying r with scale and truncating to integer.
 678              */
 679             rt               = _mm256_mul_ps(r00,gbscale);
 680             gbitab           = _mm256_cvttps_epi32(rt);
 681             gbeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 682             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 683             gbitab_lo        = _mm256_extractf128_si256(gbitab,0x0);
 684             gbitab_hi        = _mm256_extractf128_si256(gbitab,0x1);
 685             gbitab_lo        = _mm_slli_epi32(gbitab_lo,2);
 686             gbitab_hi        = _mm_slli_epi32(gbitab_hi,2);
 687             Y                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
 688                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
 689             F                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
 690                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
 691             G                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
 692                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
 693             H                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
 694                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
 695             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 696             Heps             = _mm256_mul_ps(gbeps,H);
 697             Fp               = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
 698             VV               = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
 699             vgb              = _mm256_mul_ps(gbqqfactor,VV);
 700
 701             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 702             fgb              = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
 703             dvdatmp          = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
 704             dvdasum          = _mm256_add_ps(dvdasum,dvdatmp);
 705             fjptrA           = dvda+jnrA;
 706             fjptrB           = dvda+jnrB;
 707             fjptrC           = dvda+jnrC;
 708             fjptrD           = dvda+jnrD;
 709             fjptrE           = dvda+jnrE;
 710             fjptrF           = dvda+jnrF;
 711             fjptrG           = dvda+jnrG;
 712             fjptrH           = dvda+jnrH;
 713             gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 714                                                  _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
 715             velec            = _mm256_mul_ps(qq00,rinv00);
 716             felec            = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
 717
 718             fscal            = felec;
 719
 720             /* Calculate temporary vectorial force */
 721             tx               = _mm256_mul_ps(fscal,dx00);
 722             ty               = _mm256_mul_ps(fscal,dy00);
 723             tz               = _mm256_mul_ps(fscal,dz00);
 724
 725             /* Update vectorial force */
 726             fix0             = _mm256_add_ps(fix0,tx);
 727             fiy0             = _mm256_add_ps(fiy0,ty);
 728             fiz0             = _mm256_add_ps(fiz0,tz);
 729
 730             fjptrA             = f+j_coord_offsetA;
 731             fjptrB             = f+j_coord_offsetB;
 732             fjptrC             = f+j_coord_offsetC;
 733             fjptrD             = f+j_coord_offsetD;
 734             fjptrE             = f+j_coord_offsetE;
 735             fjptrF             = f+j_coord_offsetF;
 736             fjptrG             = f+j_coord_offsetG;
 737             fjptrH             = f+j_coord_offsetH;
 738             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 739
 740             /* Inner loop uses 55 flops */
 741         }
 742
 743         if(jidx<j_index_end)
 744         {
 745
 746             /* Get j neighbor index, and coordinate index */
 747             jnrlistA         = jjnr[jidx];
 748             jnrlistB         = jjnr[jidx+1];
 749             jnrlistC         = jjnr[jidx+2];
 750             jnrlistD         = jjnr[jidx+3];
 751             jnrlistE         = jjnr[jidx+4];
 752             jnrlistF         = jjnr[jidx+5];
 753             jnrlistG         = jjnr[jidx+6];
 754             jnrlistH         = jjnr[jidx+7];
 755             /* Sign of each element will be negative for non-real atoms.
 756              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 757              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 758              */
 759             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 760                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 761
 762             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 763             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 764             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 765             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 766             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 767             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 768             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 769             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 770             j_coord_offsetA  = DIM*jnrA;
 771             j_coord_offsetB  = DIM*jnrB;
 772             j_coord_offsetC  = DIM*jnrC;
 773             j_coord_offsetD  = DIM*jnrD;
 774             j_coord_offsetE  = DIM*jnrE;
 775             j_coord_offsetF  = DIM*jnrF;
 776             j_coord_offsetG  = DIM*jnrG;
 777             j_coord_offsetH  = DIM*jnrH;
 778
 779             /* load j atom coordinates */
 780             gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 781                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 782                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 783                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 784                                                  &jx0,&jy0,&jz0);
 785
 786             /* Calculate displacement vector */
 787             dx00             = _mm256_sub_ps(ix0,jx0);
 788             dy00             = _mm256_sub_ps(iy0,jy0);
 789             dz00             = _mm256_sub_ps(iz0,jz0);
 790
 791             /* Calculate squared distance and things based on it */
 792             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 793
 794             rinv00           = gmx_mm256_invsqrt_ps(rsq00);
 795
 796             /* Load parameters for j particles */
 797             jq0              = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 798                                                                  charge+jnrC+0,charge+jnrD+0,
 799                                                                  charge+jnrE+0,charge+jnrF+0,
 800                                                                  charge+jnrG+0,charge+jnrH+0);
 801             isaj0            = gmx_mm256_load_8real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 802                                                                  invsqrta+jnrC+0,invsqrta+jnrD+0,
 803                                                                  invsqrta+jnrE+0,invsqrta+jnrF+0,
 804                                                                  invsqrta+jnrG+0,invsqrta+jnrH+0);
 805
 806             /**************************
 807              * CALCULATE INTERACTIONS *
 808              **************************/
 809
 810             r00              = _mm256_mul_ps(rsq00,rinv00);
 811             r00              = _mm256_andnot_ps(dummy_mask,r00);
 812
 813             /* Compute parameters for interactions between i and j atoms */
 814             qq00             = _mm256_mul_ps(iq0,jq0);
 815
 816             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 817             isaprod          = _mm256_mul_ps(isai0,isaj0);
 818             gbqqfactor       = _mm256_xor_ps(signbit,_mm256_mul_ps(qq00,_mm256_mul_ps(isaprod,gbinvepsdiff)));
 819             gbscale          = _mm256_mul_ps(isaprod,gbtabscale);
 820
 821             /* Calculate generalized born table index - this is a separate table from the normal one,
 822              * but we use the same procedure by multiplying r with scale and truncating to integer.
 823              */
 824             rt               = _mm256_mul_ps(r00,gbscale);
 825             gbitab           = _mm256_cvttps_epi32(rt);
 826             gbeps            = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
 827             /*         AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
 828             gbitab_lo        = _mm256_extractf128_si256(gbitab,0x0);
 829             gbitab_hi        = _mm256_extractf128_si256(gbitab,0x1);
 830             gbitab_lo        = _mm_slli_epi32(gbitab_lo,2);
 831             gbitab_hi        = _mm_slli_epi32(gbitab_hi,2);
 832             Y                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,0)),
 833                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,0)));
 834             F                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,1)),
 835                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,1)));
 836             G                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,2)),
 837                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,2)));
 838             H                = gmx_mm256_set_m128(_mm_load_ps(gbtab + _mm_extract_epi32(gbitab_hi,3)),
 839                                                   _mm_load_ps(gbtab + _mm_extract_epi32(gbitab_lo,3)));
 840             GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
 841             Heps             = _mm256_mul_ps(gbeps,H);
 842             Fp               = _mm256_add_ps(F,_mm256_mul_ps(gbeps,_mm256_add_ps(G,Heps)));
 843             VV               = _mm256_add_ps(Y,_mm256_mul_ps(gbeps,Fp));
 844             vgb              = _mm256_mul_ps(gbqqfactor,VV);
 845
 846             FF               = _mm256_add_ps(Fp,_mm256_mul_ps(gbeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
 847             fgb              = _mm256_mul_ps(gbqqfactor,_mm256_mul_ps(FF,gbscale));
 848             dvdatmp          = _mm256_mul_ps(minushalf,_mm256_add_ps(vgb,_mm256_mul_ps(fgb,r00)));
 849             dvdatmp          = _mm256_andnot_ps(dummy_mask,dvdatmp);
 850             dvdasum          = _mm256_add_ps(dvdasum,dvdatmp);
 851             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
 852             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 853             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 854             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 855             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 856             fjptrE             = (jnrlistE>=0) ? dvda+jnrE : scratch;
 857             fjptrF             = (jnrlistF>=0) ? dvda+jnrF : scratch;
 858             fjptrG             = (jnrlistG>=0) ? dvda+jnrG : scratch;
 859             fjptrH             = (jnrlistH>=0) ? dvda+jnrH : scratch;
 860             gmx_mm256_increment_8real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 861                                                  _mm256_mul_ps(dvdatmp,_mm256_mul_ps(isaj0,isaj0)));
 862             velec            = _mm256_mul_ps(qq00,rinv00);
 863             felec            = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(velec,rinv00),fgb),rinv00);
 864
 865             fscal            = felec;
 866
 867             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 868
 869             /* Calculate temporary vectorial force */
 870             tx               = _mm256_mul_ps(fscal,dx00);
 871             ty               = _mm256_mul_ps(fscal,dy00);
 872             tz               = _mm256_mul_ps(fscal,dz00);
 873
 874             /* Update vectorial force */
 875             fix0             = _mm256_add_ps(fix0,tx);
 876             fiy0             = _mm256_add_ps(fiy0,ty);
 877             fiz0             = _mm256_add_ps(fiz0,tz);
 878
 879             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 880             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 881             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 882             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 883             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
 884             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
 885             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
 886             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
 887             gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
 888
 889             /* Inner loop uses 56 flops */
 890         }
 891
 892         /* End of innermost loop */
 893
 894         gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 895                                                  f+i_coord_offset,fshift+i_shift_offset);
 896
 897         dvdasum = _mm256_mul_ps(dvdasum, _mm256_mul_ps(isai0,isai0));
 898         gmx_mm256_update_1pot_ps(dvdasum,dvda+inr);
 899
 900         /* Increment number of inner iterations */
 901         inneriter                  += j_index_end - j_index_start;
 902
 903         /* Outer loop uses 7 flops */
 904     }
 905
 906     /* Increment number of outer iterations */
 907     outeriter        += nri;
 908
 909     /* Update outer/inner flops */
 910
 911     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*56);
 912 }