src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCoul_VdwLJ_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, 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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  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double 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 "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      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     int              nvdwtype;
  87     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  91     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  92     _fjsp_v2r8       itab_tmp;
  93     _fjsp_v2r8       dummy_mask,cutoff_mask;
  94     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
  95     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
  96     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
  97
  98     x                = xx[0];
  99     f                = ff[0];
 100
 101     nri              = nlist->nri;
 102     iinr             = nlist->iinr;
 103     jindex           = nlist->jindex;
 104     jjnr             = nlist->jjnr;
 105     shiftidx         = nlist->shift;
 106     gid              = nlist->gid;
 107     shiftvec         = fr->shift_vec[0];
 108     fshift           = fr->fshift[0];
 109     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 110     charge           = mdatoms->chargeA;
 111     nvdwtype         = fr->ntype;
 112     vdwparam         = fr->nbfp;
 113     vdwtype          = mdatoms->typeA;
 114
 115     /* Avoid stupid compiler warnings */
 116     jnrA = jnrB = 0;
 117     j_coord_offsetA = 0;
 118     j_coord_offsetB = 0;
 119
 120     outeriter        = 0;
 121     inneriter        = 0;
 122
 123     /* Start outer loop over neighborlists */
 124     for(iidx=0; iidx<nri; iidx++)
 125     {
 126         /* Load shift vector for this list */
 127         i_shift_offset   = DIM*shiftidx[iidx];
 128
 129         /* Load limits for loop over neighbors */
 130         j_index_start    = jindex[iidx];
 131         j_index_end      = jindex[iidx+1];
 132
 133         /* Get outer coordinate index */
 134         inr              = iinr[iidx];
 135         i_coord_offset   = DIM*inr;
 136
 137         /* Load i particle coords and add shift vector */
 138         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 139
 140         fix0             = _fjsp_setzero_v2r8();
 141         fiy0             = _fjsp_setzero_v2r8();
 142         fiz0             = _fjsp_setzero_v2r8();
 143
 144         /* Load parameters for i particles */
 145         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 146         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148         /* Reset potential sums */
 149         velecsum         = _fjsp_setzero_v2r8();
 150         vvdwsum          = _fjsp_setzero_v2r8();
 151
 152         /* Start inner kernel loop */
 153         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 154         {
 155
 156             /* Get j neighbor index, and coordinate index */
 157             jnrA             = jjnr[jidx];
 158             jnrB             = jjnr[jidx+1];
 159             j_coord_offsetA  = DIM*jnrA;
 160             j_coord_offsetB  = DIM*jnrB;
 161
 162             /* load j atom coordinates */
 163             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 164                                               &jx0,&jy0,&jz0);
 165
 166             /* Calculate displacement vector */
 167             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 168             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 169             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 170
 171             /* Calculate squared distance and things based on it */
 172             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 173
 174             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 175
 176             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 177
 178             /* Load parameters for j particles */
 179             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 180             vdwjidx0A        = 2*vdwtype[jnrA+0];
 181             vdwjidx0B        = 2*vdwtype[jnrB+0];
 182
 183             /**************************
 184              * CALCULATE INTERACTIONS *
 185              **************************/
 186
 187             /* Compute parameters for interactions between i and j atoms */
 188             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 189             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 190                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 191
 192             /* COULOMB ELECTROSTATICS */
 193             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 194             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 195
 196             /* LENNARD-JONES DISPERSION/REPULSION */
 197
 198             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 199             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 200             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 201             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 202             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 203
 204             /* Update potential sum for this i atom from the interaction with this j atom. */
 205             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 206             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 207
 208             fscal            = _fjsp_add_v2r8(felec,fvdw);
 209
 210             /* Update vectorial force */
 211             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 212             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 213             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 214
 215             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 216
 217             /* Inner loop uses 43 flops */
 218         }
 219
 220         if(jidx<j_index_end)
 221         {
 222
 223             jnrA             = jjnr[jidx];
 224             j_coord_offsetA  = DIM*jnrA;
 225
 226             /* load j atom coordinates */
 227             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 228                                               &jx0,&jy0,&jz0);
 229
 230             /* Calculate displacement vector */
 231             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 232             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 233             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 234
 235             /* Calculate squared distance and things based on it */
 236             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 237
 238             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 239
 240             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 241
 242             /* Load parameters for j particles */
 243             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 244             vdwjidx0A        = 2*vdwtype[jnrA+0];
 245
 246             /**************************
 247              * CALCULATE INTERACTIONS *
 248              **************************/
 249
 250             /* Compute parameters for interactions between i and j atoms */
 251             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 252             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 253
 254             /* COULOMB ELECTROSTATICS */
 255             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 256             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 257
 258             /* LENNARD-JONES DISPERSION/REPULSION */
 259
 260             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 261             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 262             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 263             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 264             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 265
 266             /* Update potential sum for this i atom from the interaction with this j atom. */
 267             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 268             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 269             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 270             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 271
 272             fscal            = _fjsp_add_v2r8(felec,fvdw);
 273
 274             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 275
 276             /* Update vectorial force */
 277             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 278             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 279             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 280
 281             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 282
 283             /* Inner loop uses 43 flops */
 284         }
 285
 286         /* End of innermost loop */
 287
 288         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 289                                               f+i_coord_offset,fshift+i_shift_offset);
 290
 291         ggid                        = gid[iidx];
 292         /* Update potential energies */
 293         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 294         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 295
 296         /* Increment number of inner iterations */
 297         inneriter                  += j_index_end - j_index_start;
 298
 299         /* Outer loop uses 9 flops */
 300     }
 301
 302     /* Increment number of outer iterations */
 303     outeriter        += nri;
 304
 305     /* Update outer/inner flops */
 306
 307     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*43);
 308 }
 309 /*
 310  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
 311  * Electrostatics interaction: Coulomb
 312  * VdW interaction:            LennardJones
 313  * Geometry:                   Particle-Particle
 314  * Calculate force/pot:        Force
 315  */
 316 void
 317 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
 318                     (t_nblist                    * gmx_restrict       nlist,
 319                      rvec                        * gmx_restrict          xx,
 320                      rvec                        * gmx_restrict          ff,
 321                      t_forcerec                  * gmx_restrict          fr,
 322                      t_mdatoms                   * gmx_restrict     mdatoms,
 323                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 324                      t_nrnb                      * gmx_restrict        nrnb)
 325 {
 326     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 327      * just 0 for non-waters.
 328      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 329      * jnr indices corresponding to data put in the four positions in the SIMD register.
 330      */
 331     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 332     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 333     int              jnrA,jnrB;
 334     int              j_coord_offsetA,j_coord_offsetB;
 335     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 336     real             rcutoff_scalar;
 337     real             *shiftvec,*fshift,*x,*f;
 338     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 339     int              vdwioffset0;
 340     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 341     int              vdwjidx0A,vdwjidx0B;
 342     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 343     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 344     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 345     real             *charge;
 346     int              nvdwtype;
 347     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 348     int              *vdwtype;
 349     real             *vdwparam;
 350     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 351     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 352     _fjsp_v2r8       itab_tmp;
 353     _fjsp_v2r8       dummy_mask,cutoff_mask;
 354     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 355     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 356     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 357
 358     x                = xx[0];
 359     f                = ff[0];
 360
 361     nri              = nlist->nri;
 362     iinr             = nlist->iinr;
 363     jindex           = nlist->jindex;
 364     jjnr             = nlist->jjnr;
 365     shiftidx         = nlist->shift;
 366     gid              = nlist->gid;
 367     shiftvec         = fr->shift_vec[0];
 368     fshift           = fr->fshift[0];
 369     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 370     charge           = mdatoms->chargeA;
 371     nvdwtype         = fr->ntype;
 372     vdwparam         = fr->nbfp;
 373     vdwtype          = mdatoms->typeA;
 374
 375     /* Avoid stupid compiler warnings */
 376     jnrA = jnrB = 0;
 377     j_coord_offsetA = 0;
 378     j_coord_offsetB = 0;
 379
 380     outeriter        = 0;
 381     inneriter        = 0;
 382
 383     /* Start outer loop over neighborlists */
 384     for(iidx=0; iidx<nri; iidx++)
 385     {
 386         /* Load shift vector for this list */
 387         i_shift_offset   = DIM*shiftidx[iidx];
 388
 389         /* Load limits for loop over neighbors */
 390         j_index_start    = jindex[iidx];
 391         j_index_end      = jindex[iidx+1];
 392
 393         /* Get outer coordinate index */
 394         inr              = iinr[iidx];
 395         i_coord_offset   = DIM*inr;
 396
 397         /* Load i particle coords and add shift vector */
 398         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 399
 400         fix0             = _fjsp_setzero_v2r8();
 401         fiy0             = _fjsp_setzero_v2r8();
 402         fiz0             = _fjsp_setzero_v2r8();
 403
 404         /* Load parameters for i particles */
 405         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 406         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 407
 408         /* Start inner kernel loop */
 409         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 410         {
 411
 412             /* Get j neighbor index, and coordinate index */
 413             jnrA             = jjnr[jidx];
 414             jnrB             = jjnr[jidx+1];
 415             j_coord_offsetA  = DIM*jnrA;
 416             j_coord_offsetB  = DIM*jnrB;
 417
 418             /* load j atom coordinates */
 419             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 420                                               &jx0,&jy0,&jz0);
 421
 422             /* Calculate displacement vector */
 423             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 424             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 425             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 426
 427             /* Calculate squared distance and things based on it */
 428             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 429
 430             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 431
 432             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 433
 434             /* Load parameters for j particles */
 435             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 436             vdwjidx0A        = 2*vdwtype[jnrA+0];
 437             vdwjidx0B        = 2*vdwtype[jnrB+0];
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             /* Compute parameters for interactions between i and j atoms */
 444             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 445             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 446                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 447
 448             /* COULOMB ELECTROSTATICS */
 449             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 450             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 451
 452             /* LENNARD-JONES DISPERSION/REPULSION */
 453
 454             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 455             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 456
 457             fscal            = _fjsp_add_v2r8(felec,fvdw);
 458
 459             /* Update vectorial force */
 460             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 461             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 462             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 463
 464             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 465
 466             /* Inner loop uses 37 flops */
 467         }
 468
 469         if(jidx<j_index_end)
 470         {
 471
 472             jnrA             = jjnr[jidx];
 473             j_coord_offsetA  = DIM*jnrA;
 474
 475             /* load j atom coordinates */
 476             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 477                                               &jx0,&jy0,&jz0);
 478
 479             /* Calculate displacement vector */
 480             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 481             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 482             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 483
 484             /* Calculate squared distance and things based on it */
 485             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 486
 487             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 488
 489             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 490
 491             /* Load parameters for j particles */
 492             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 493             vdwjidx0A        = 2*vdwtype[jnrA+0];
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             /* Compute parameters for interactions between i and j atoms */
 500             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 501             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 502
 503             /* COULOMB ELECTROSTATICS */
 504             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 505             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 506
 507             /* LENNARD-JONES DISPERSION/REPULSION */
 508
 509             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 510             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 511
 512             fscal            = _fjsp_add_v2r8(felec,fvdw);
 513
 514             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 515
 516             /* Update vectorial force */
 517             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 518             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 519             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 520
 521             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 522
 523             /* Inner loop uses 37 flops */
 524         }
 525
 526         /* End of innermost loop */
 527
 528         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 529                                               f+i_coord_offset,fshift+i_shift_offset);
 530
 531         /* Increment number of inner iterations */
 532         inneriter                  += j_index_end - j_index_start;
 533
 534         /* Outer loop uses 7 flops */
 535     }
 536
 537     /* Increment number of outer iterations */
 538     outeriter        += nri;
 539
 540     /* Update outer/inner flops */
 541
 542     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);
 543 }