src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecGB_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double 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/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: GeneralizedBorn
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwjidx0A,vdwjidx0B;
  82     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  83     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  84     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     _fjsp_v2r8       vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
  87     _fjsp_v2r8       minushalf = gmx_fjsp_set1_v2r8(-0.5);
  88     real             *invsqrta,*dvda,*gbtab;
  89     int              nvdwtype;
  90     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  91     int              *vdwtype;
  92     real             *vdwparam;
  93     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  94     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  95     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
  96     real             *vftab;
  97     _fjsp_v2r8       itab_tmp;
  98     _fjsp_v2r8       dummy_mask,cutoff_mask;
  99     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 100     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 101     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 102
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 115     charge           = mdatoms->chargeA;
 116     nvdwtype         = fr->ntype;
 117     vdwparam         = fr->nbfp;
 118     vdwtype          = mdatoms->typeA;
 119
 120     vftab            = kernel_data->table_vdw->data;
 121     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 122
 123     invsqrta         = fr->invsqrta;
 124     dvda             = fr->dvda;
 125     gbtabscale       = gmx_fjsp_set1_v2r8(fr->gbtab->scale);
 126     gbtab            = fr->gbtab->data;
 127     gbinvepsdiff     = gmx_fjsp_set1_v2r8((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 128
 129     /* Avoid stupid compiler warnings */
 130     jnrA = jnrB = 0;
 131     j_coord_offsetA = 0;
 132     j_coord_offsetB = 0;
 133
 134     outeriter        = 0;
 135     inneriter        = 0;
 136
 137     /* Start outer loop over neighborlists */
 138     for(iidx=0; iidx<nri; iidx++)
 139     {
 140         /* Load shift vector for this list */
 141         i_shift_offset   = DIM*shiftidx[iidx];
 142
 143         /* Load limits for loop over neighbors */
 144         j_index_start    = jindex[iidx];
 145         j_index_end      = jindex[iidx+1];
 146
 147         /* Get outer coordinate index */
 148         inr              = iinr[iidx];
 149         i_coord_offset   = DIM*inr;
 150
 151         /* Load i particle coords and add shift vector */
 152         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 153
 154         fix0             = _fjsp_setzero_v2r8();
 155         fiy0             = _fjsp_setzero_v2r8();
 156         fiz0             = _fjsp_setzero_v2r8();
 157
 158         /* Load parameters for i particles */
 159         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 160         isai0            = gmx_fjsp_load1_v2r8(invsqrta+inr+0);
 161         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 162
 163         /* Reset potential sums */
 164         velecsum         = _fjsp_setzero_v2r8();
 165         vgbsum           = _fjsp_setzero_v2r8();
 166         vvdwsum          = _fjsp_setzero_v2r8();
 167         dvdasum          = _fjsp_setzero_v2r8();
 168
 169         /* Start inner kernel loop */
 170         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 171         {
 172
 173             /* Get j neighbor index, and coordinate index */
 174             jnrA             = jjnr[jidx];
 175             jnrB             = jjnr[jidx+1];
 176             j_coord_offsetA  = DIM*jnrA;
 177             j_coord_offsetB  = DIM*jnrB;
 178
 179             /* load j atom coordinates */
 180             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 181                                               &jx0,&jy0,&jz0);
 182
 183             /* Calculate displacement vector */
 184             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 185             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 186             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 187
 188             /* Calculate squared distance and things based on it */
 189             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 190
 191             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 192
 193             /* Load parameters for j particles */
 194             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 195             isaj0            = gmx_fjsp_load_2real_swizzle_v2r8(invsqrta+jnrA+0,invsqrta+jnrB+0);
 196             vdwjidx0A        = 2*vdwtype[jnrA+0];
 197             vdwjidx0B        = 2*vdwtype[jnrB+0];
 198
 199             /**************************
 200              * CALCULATE INTERACTIONS *
 201              **************************/
 202
 203             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 204
 205             /* Compute parameters for interactions between i and j atoms */
 206             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 207             gmx_fjsp_load_2pair_swizzle_v2r8(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               = _fjsp_mul_v2r8(r00,vftabscale);
 212             itab_tmp         = _fjsp_dtox_v2r8(rt);
 213             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 214             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 215             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 216
 217             vfconv.i[0]     *= 8;
 218             vfconv.i[1]     *= 8;
 219
 220             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 221             isaprod          = _fjsp_mul_v2r8(isai0,isaj0);
 222             gbqqfactor       = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
 223             gbscale          = _fjsp_mul_v2r8(isaprod,gbtabscale);
 224
 225             /* Calculate generalized born table index - this is a separate table from the normal one,
 226              * but we use the same procedure by multiplying r with scale and truncating to integer.
 227              */
 228             rt               = _fjsp_mul_v2r8(r00,gbscale);
 229             itab_tmp         = _fjsp_dtox_v2r8(rt);
 230             gbeps            = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
 231             _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
 232
 233             Y                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
 234             F                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] );
 235             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 236             G                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
 237             H                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] +2);
 238             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 239             Fp               = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
 240             VV               = _fjsp_madd_v2r8(gbeps,Fp,Y);
 241             vgb              = _fjsp_mul_v2r8(gbqqfactor,VV);
 242
 243             twogbeps         = _fjsp_add_v2r8(gbeps,gbeps);
 244             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
 245             fgb              = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
 246             dvdatmp          = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
 247             dvdasum          = _fjsp_add_v2r8(dvdasum,dvdatmp);
 248             gmx_fjsp_increment_2real_swizzle_v2r8(dvda+jnrA,dvda+jnrB,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
 249             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 250             felec            = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
 251
 252             /* CUBIC SPLINE TABLE DISPERSION */
 253             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 254             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 255             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 256             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 257             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 258             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 259             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 260             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 261             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 262             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 263             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 264
 265             /* CUBIC SPLINE TABLE REPULSION */
 266             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 267             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 268             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 269             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 270             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 271             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 272             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 273             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 274             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 275             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 276             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 277             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 278             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 279
 280             /* Update potential sum for this i atom from the interaction with this j atom. */
 281             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 282             vgbsum           = _fjsp_add_v2r8(vgbsum,vgb);
 283             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 284
 285             fscal            = _fjsp_add_v2r8(felec,fvdw);
 286
 287             /* Update vectorial force */
 288             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 289             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 290             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 291
 292             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 293
 294             /* Inner loop uses 95 flops */
 295         }
 296
 297         if(jidx<j_index_end)
 298         {
 299
 300             jnrA             = jjnr[jidx];
 301             j_coord_offsetA  = DIM*jnrA;
 302
 303             /* load j atom coordinates */
 304             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 305                                               &jx0,&jy0,&jz0);
 306
 307             /* Calculate displacement vector */
 308             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 309             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 310             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 311
 312             /* Calculate squared distance and things based on it */
 313             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 314
 315             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 316
 317             /* Load parameters for j particles */
 318             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 319             isaj0            = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),invsqrta+jnrA+0);
 320             vdwjidx0A        = 2*vdwtype[jnrA+0];
 321
 322             /**************************
 323              * CALCULATE INTERACTIONS *
 324              **************************/
 325
 326             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 327
 328             /* Compute parameters for interactions between i and j atoms */
 329             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 330             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 331                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 332
 333             /* Calculate table index by multiplying r with table scale and truncate to integer */
 334             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 335             itab_tmp         = _fjsp_dtox_v2r8(rt);
 336             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 337             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 338             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 339
 340             vfconv.i[0]     *= 8;
 341             vfconv.i[1]     *= 8;
 342
 343             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 344             isaprod          = _fjsp_mul_v2r8(isai0,isaj0);
 345             gbqqfactor       = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
 346             gbscale          = _fjsp_mul_v2r8(isaprod,gbtabscale);
 347
 348             /* Calculate generalized born table index - this is a separate table from the normal one,
 349              * but we use the same procedure by multiplying r with scale and truncating to integer.
 350              */
 351             rt               = _fjsp_mul_v2r8(r00,gbscale);
 352             itab_tmp         = _fjsp_dtox_v2r8(rt);
 353             gbeps            = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
 354             _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
 355
 356             Y                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
 357             F                = _fjsp_setzero_v2r8();
 358             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 359             G                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
 360             H                = _fjsp_setzero_v2r8();
 361             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 362             Fp               = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
 363             VV               = _fjsp_madd_v2r8(gbeps,Fp,Y);
 364             vgb              = _fjsp_mul_v2r8(gbqqfactor,VV);
 365
 366             twogbeps         = _fjsp_add_v2r8(gbeps,gbeps);
 367             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
 368             fgb              = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
 369             dvdatmp          = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
 370             dvdasum          = _fjsp_add_v2r8(dvdasum,dvdatmp);
 371             gmx_fjsp_increment_1real_v2r8(dvda+jnrA,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
 372             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 373             felec            = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
 374
 375             /* CUBIC SPLINE TABLE DISPERSION */
 376             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 377             F                = _fjsp_setzero_v2r8();
 378             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 379             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 380             H                = _fjsp_setzero_v2r8();
 381             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 382             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 383             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 384             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 385             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 386             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 387
 388             /* CUBIC SPLINE TABLE REPULSION */
 389             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 390             F                = _fjsp_setzero_v2r8();
 391             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 392             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 393             H                = _fjsp_setzero_v2r8();
 394             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 395             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 396             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 397             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 398             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 399             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 400             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 401             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 402
 403             /* Update potential sum for this i atom from the interaction with this j atom. */
 404             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 405             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 406             vgb              = _fjsp_unpacklo_v2r8(vgb,_fjsp_setzero_v2r8());
 407             vgbsum           = _fjsp_add_v2r8(vgbsum,vgb);
 408             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 409             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 410
 411             fscal            = _fjsp_add_v2r8(felec,fvdw);
 412
 413             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 414
 415             /* Update vectorial force */
 416             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 417             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 418             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 419
 420             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 421
 422             /* Inner loop uses 95 flops */
 423         }
 424
 425         /* End of innermost loop */
 426
 427         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 428                                               f+i_coord_offset,fshift+i_shift_offset);
 429
 430         ggid                        = gid[iidx];
 431         /* Update potential energies */
 432         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 433         gmx_fjsp_update_1pot_v2r8(vgbsum,kernel_data->energygrp_polarization+ggid);
 434         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 435         dvdasum = _fjsp_mul_v2r8(dvdasum, _fjsp_mul_v2r8(isai0,isai0));
 436         gmx_fjsp_update_1pot_v2r8(dvdasum,dvda+inr);
 437
 438         /* Increment number of inner iterations */
 439         inneriter                  += j_index_end - j_index_start;
 440
 441         /* Outer loop uses 10 flops */
 442     }
 443
 444     /* Increment number of outer iterations */
 445     outeriter        += nri;
 446
 447     /* Update outer/inner flops */
 448
 449     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*95);
 450 }
 451 /*
 452  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sparc64_hpc_ace_double
 453  * Electrostatics interaction: GeneralizedBorn
 454  * VdW interaction:            CubicSplineTable
 455  * Geometry:                   Particle-Particle
 456  * Calculate force/pot:        Force
 457  */
 458 void
 459 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sparc64_hpc_ace_double
 460                     (t_nblist                    * gmx_restrict       nlist,
 461                      rvec                        * gmx_restrict          xx,
 462                      rvec                        * gmx_restrict          ff,
 463                      struct t_forcerec           * gmx_restrict          fr,
 464                      t_mdatoms                   * gmx_restrict     mdatoms,
 465                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 466                      t_nrnb                      * gmx_restrict        nrnb)
 467 {
 468     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 469      * just 0 for non-waters.
 470      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 471      * jnr indices corresponding to data put in the four positions in the SIMD register.
 472      */
 473     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 474     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 475     int              jnrA,jnrB;
 476     int              j_coord_offsetA,j_coord_offsetB;
 477     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 478     real             rcutoff_scalar;
 479     real             *shiftvec,*fshift,*x,*f;
 480     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 481     int              vdwioffset0;
 482     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 483     int              vdwjidx0A,vdwjidx0B;
 484     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 485     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 486     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 487     real             *charge;
 488     _fjsp_v2r8       vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
 489     _fjsp_v2r8       minushalf = gmx_fjsp_set1_v2r8(-0.5);
 490     real             *invsqrta,*dvda,*gbtab;
 491     int              nvdwtype;
 492     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 493     int              *vdwtype;
 494     real             *vdwparam;
 495     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 496     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 497     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 498     real             *vftab;
 499     _fjsp_v2r8       itab_tmp;
 500     _fjsp_v2r8       dummy_mask,cutoff_mask;
 501     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 502     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 503     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 504
 505     x                = xx[0];
 506     f                = ff[0];
 507
 508     nri              = nlist->nri;
 509     iinr             = nlist->iinr;
 510     jindex           = nlist->jindex;
 511     jjnr             = nlist->jjnr;
 512     shiftidx         = nlist->shift;
 513     gid              = nlist->gid;
 514     shiftvec         = fr->shift_vec[0];
 515     fshift           = fr->fshift[0];
 516     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 517     charge           = mdatoms->chargeA;
 518     nvdwtype         = fr->ntype;
 519     vdwparam         = fr->nbfp;
 520     vdwtype          = mdatoms->typeA;
 521
 522     vftab            = kernel_data->table_vdw->data;
 523     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 524
 525     invsqrta         = fr->invsqrta;
 526     dvda             = fr->dvda;
 527     gbtabscale       = gmx_fjsp_set1_v2r8(fr->gbtab->scale);
 528     gbtab            = fr->gbtab->data;
 529     gbinvepsdiff     = gmx_fjsp_set1_v2r8((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 530
 531     /* Avoid stupid compiler warnings */
 532     jnrA = jnrB = 0;
 533     j_coord_offsetA = 0;
 534     j_coord_offsetB = 0;
 535
 536     outeriter        = 0;
 537     inneriter        = 0;
 538
 539     /* Start outer loop over neighborlists */
 540     for(iidx=0; iidx<nri; iidx++)
 541     {
 542         /* Load shift vector for this list */
 543         i_shift_offset   = DIM*shiftidx[iidx];
 544
 545         /* Load limits for loop over neighbors */
 546         j_index_start    = jindex[iidx];
 547         j_index_end      = jindex[iidx+1];
 548
 549         /* Get outer coordinate index */
 550         inr              = iinr[iidx];
 551         i_coord_offset   = DIM*inr;
 552
 553         /* Load i particle coords and add shift vector */
 554         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 555
 556         fix0             = _fjsp_setzero_v2r8();
 557         fiy0             = _fjsp_setzero_v2r8();
 558         fiz0             = _fjsp_setzero_v2r8();
 559
 560         /* Load parameters for i particles */
 561         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 562         isai0            = gmx_fjsp_load1_v2r8(invsqrta+inr+0);
 563         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 564
 565         dvdasum          = _fjsp_setzero_v2r8();
 566
 567         /* Start inner kernel loop */
 568         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 569         {
 570
 571             /* Get j neighbor index, and coordinate index */
 572             jnrA             = jjnr[jidx];
 573             jnrB             = jjnr[jidx+1];
 574             j_coord_offsetA  = DIM*jnrA;
 575             j_coord_offsetB  = DIM*jnrB;
 576
 577             /* load j atom coordinates */
 578             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 579                                               &jx0,&jy0,&jz0);
 580
 581             /* Calculate displacement vector */
 582             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 583             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 584             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 585
 586             /* Calculate squared distance and things based on it */
 587             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 588
 589             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 590
 591             /* Load parameters for j particles */
 592             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 593             isaj0            = gmx_fjsp_load_2real_swizzle_v2r8(invsqrta+jnrA+0,invsqrta+jnrB+0);
 594             vdwjidx0A        = 2*vdwtype[jnrA+0];
 595             vdwjidx0B        = 2*vdwtype[jnrB+0];
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 602
 603             /* Compute parameters for interactions between i and j atoms */
 604             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 605             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 606                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 607
 608             /* Calculate table index by multiplying r with table scale and truncate to integer */
 609             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 610             itab_tmp         = _fjsp_dtox_v2r8(rt);
 611             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 612             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 613             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 614
 615             vfconv.i[0]     *= 8;
 616             vfconv.i[1]     *= 8;
 617
 618             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 619             isaprod          = _fjsp_mul_v2r8(isai0,isaj0);
 620             gbqqfactor       = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
 621             gbscale          = _fjsp_mul_v2r8(isaprod,gbtabscale);
 622
 623             /* Calculate generalized born table index - this is a separate table from the normal one,
 624              * but we use the same procedure by multiplying r with scale and truncating to integer.
 625              */
 626             rt               = _fjsp_mul_v2r8(r00,gbscale);
 627             itab_tmp         = _fjsp_dtox_v2r8(rt);
 628             gbeps            = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
 629             _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
 630
 631             Y                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
 632             F                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] );
 633             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 634             G                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
 635             H                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[1] +2);
 636             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 637             Fp               = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
 638             VV               = _fjsp_madd_v2r8(gbeps,Fp,Y);
 639             vgb              = _fjsp_mul_v2r8(gbqqfactor,VV);
 640
 641             twogbeps         = _fjsp_add_v2r8(gbeps,gbeps);
 642             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
 643             fgb              = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
 644             dvdatmp          = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
 645             dvdasum          = _fjsp_add_v2r8(dvdasum,dvdatmp);
 646             gmx_fjsp_increment_2real_swizzle_v2r8(dvda+jnrA,dvda+jnrB,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
 647             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 648             felec            = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
 649
 650             /* CUBIC SPLINE TABLE DISPERSION */
 651             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 652             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 653             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 654             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 655             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 656             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 657             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 658             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 659             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 660
 661             /* CUBIC SPLINE TABLE REPULSION */
 662             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 663             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 664             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 665             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 666             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 667             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 668             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 669             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 670             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 671             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 672
 673             fscal            = _fjsp_add_v2r8(felec,fvdw);
 674
 675             /* Update vectorial force */
 676             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 677             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 678             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 679
 680             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 681
 682             /* Inner loop uses 85 flops */
 683         }
 684
 685         if(jidx<j_index_end)
 686         {
 687
 688             jnrA             = jjnr[jidx];
 689             j_coord_offsetA  = DIM*jnrA;
 690
 691             /* load j atom coordinates */
 692             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 693                                               &jx0,&jy0,&jz0);
 694
 695             /* Calculate displacement vector */
 696             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 697             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 698             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 699
 700             /* Calculate squared distance and things based on it */
 701             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 702
 703             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 704
 705             /* Load parameters for j particles */
 706             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 707             isaj0            = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),invsqrta+jnrA+0);
 708             vdwjidx0A        = 2*vdwtype[jnrA+0];
 709
 710             /**************************
 711              * CALCULATE INTERACTIONS *
 712              **************************/
 713
 714             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 715
 716             /* Compute parameters for interactions between i and j atoms */
 717             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 718             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 719                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 720
 721             /* Calculate table index by multiplying r with table scale and truncate to integer */
 722             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 723             itab_tmp         = _fjsp_dtox_v2r8(rt);
 724             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 725             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 726             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 727
 728             vfconv.i[0]     *= 8;
 729             vfconv.i[1]     *= 8;
 730
 731             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 732             isaprod          = _fjsp_mul_v2r8(isai0,isaj0);
 733             gbqqfactor       = _fjsp_neg_v2r8(_fjsp_mul_v2r8(qq00,_fjsp_mul_v2r8(isaprod,gbinvepsdiff)));
 734             gbscale          = _fjsp_mul_v2r8(isaprod,gbtabscale);
 735
 736             /* Calculate generalized born table index - this is a separate table from the normal one,
 737              * but we use the same procedure by multiplying r with scale and truncating to integer.
 738              */
 739             rt               = _fjsp_mul_v2r8(r00,gbscale);
 740             itab_tmp         = _fjsp_dtox_v2r8(rt);
 741             gbeps            = _fjsp_sub_v2r8(rt,_fjsp_xtod_v2r8(itab_tmp));
 742             _fjsp_store_v2r8(&gbconv.simd,itab_tmp);
 743
 744             Y                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] );
 745             F                = _fjsp_setzero_v2r8();
 746             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 747             G                = _fjsp_load_v2r8( gbtab + 4*gbconv.i[0] +2);
 748             H                = _fjsp_setzero_v2r8();
 749             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 750             Fp               = _fjsp_madd_v2r8(gbeps,_fjsp_madd_v2r8(gbeps,H,G),F);
 751             VV               = _fjsp_madd_v2r8(gbeps,Fp,Y);
 752             vgb              = _fjsp_mul_v2r8(gbqqfactor,VV);
 753
 754             twogbeps         = _fjsp_add_v2r8(gbeps,gbeps);
 755             FF               = _fjsp_madd_v2r8(_fjsp_madd_v2r8(twogbeps,H,G),gbeps,Fp);
 756             fgb              = _fjsp_mul_v2r8(gbqqfactor,_fjsp_mul_v2r8(FF,gbscale));
 757             dvdatmp          = _fjsp_mul_v2r8(minushalf,_fjsp_madd_v2r8(fgb,r00,vgb));
 758             dvdasum          = _fjsp_add_v2r8(dvdasum,dvdatmp);
 759             gmx_fjsp_increment_1real_v2r8(dvda+jnrA,_fjsp_mul_v2r8(dvdatmp,_fjsp_mul_v2r8(isaj0,isaj0)));
 760             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 761             felec            = _fjsp_mul_v2r8(_fjsp_msub_v2r8(velec,rinv00,fgb),rinv00);
 762
 763             /* CUBIC SPLINE TABLE DISPERSION */
 764             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 765             F                = _fjsp_setzero_v2r8();
 766             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 767             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 768             H                = _fjsp_setzero_v2r8();
 769             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 770             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 771             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 772             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 773
 774             /* CUBIC SPLINE TABLE REPULSION */
 775             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 776             F                = _fjsp_setzero_v2r8();
 777             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 778             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 779             H                = _fjsp_setzero_v2r8();
 780             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 781             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 782             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 783             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 784             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 785
 786             fscal            = _fjsp_add_v2r8(felec,fvdw);
 787
 788             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 789
 790             /* Update vectorial force */
 791             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 792             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 793             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 794
 795             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 796
 797             /* Inner loop uses 85 flops */
 798         }
 799
 800         /* End of innermost loop */
 801
 802         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 803                                               f+i_coord_offset,fshift+i_shift_offset);
 804
 805         dvdasum = _fjsp_mul_v2r8(dvdasum, _fjsp_mul_v2r8(isai0,isai0));
 806         gmx_fjsp_update_1pot_v2r8(dvdasum,dvda+inr);
 807
 808         /* Increment number of inner iterations */
 809         inneriter                  += j_index_end - j_index_start;
 810
 811         /* Outer loop uses 7 flops */
 812     }
 813
 814     /* Increment number of outer iterations */
 815     outeriter        += nri;
 816
 817     /* Update outer/inner flops */
 818
 819     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*85);
 820 }