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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Coulomb
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Particle-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwjidx0A,vdwjidx0B;
  84     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  85     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  87     real             *charge;
  88     int              nvdwtype;
  89     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  90     int              *vdwtype;
  91     real             *vdwparam;
  92     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  93     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  94     _fjsp_v2r8       itab_tmp;
  95     _fjsp_v2r8       dummy_mask,cutoff_mask;
  96     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
  97     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
  98     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
  99
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 112     charge           = mdatoms->chargeA;
 113     nvdwtype         = fr->ntype;
 114     vdwparam         = fr->nbfp;
 115     vdwtype          = mdatoms->typeA;
 116
 117     /* Avoid stupid compiler warnings */
 118     jnrA = jnrB = 0;
 119     j_coord_offsetA = 0;
 120     j_coord_offsetB = 0;
 121
 122     outeriter        = 0;
 123     inneriter        = 0;
 124
 125     /* Start outer loop over neighborlists */
 126     for(iidx=0; iidx<nri; iidx++)
 127     {
 128         /* Load shift vector for this list */
 129         i_shift_offset   = DIM*shiftidx[iidx];
 130
 131         /* Load limits for loop over neighbors */
 132         j_index_start    = jindex[iidx];
 133         j_index_end      = jindex[iidx+1];
 134
 135         /* Get outer coordinate index */
 136         inr              = iinr[iidx];
 137         i_coord_offset   = DIM*inr;
 138
 139         /* Load i particle coords and add shift vector */
 140         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 141
 142         fix0             = _fjsp_setzero_v2r8();
 143         fiy0             = _fjsp_setzero_v2r8();
 144         fiz0             = _fjsp_setzero_v2r8();
 145
 146         /* Load parameters for i particles */
 147         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 148         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150         /* Reset potential sums */
 151         velecsum         = _fjsp_setzero_v2r8();
 152         vvdwsum          = _fjsp_setzero_v2r8();
 153
 154         /* Start inner kernel loop */
 155         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 156         {
 157
 158             /* Get j neighbor index, and coordinate index */
 159             jnrA             = jjnr[jidx];
 160             jnrB             = jjnr[jidx+1];
 161             j_coord_offsetA  = DIM*jnrA;
 162             j_coord_offsetB  = DIM*jnrB;
 163
 164             /* load j atom coordinates */
 165             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 166                                               &jx0,&jy0,&jz0);
 167
 168             /* Calculate displacement vector */
 169             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 170             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 171             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 172
 173             /* Calculate squared distance and things based on it */
 174             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 175
 176             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 177
 178             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 179
 180             /* Load parameters for j particles */
 181             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 182             vdwjidx0A        = 2*vdwtype[jnrA+0];
 183             vdwjidx0B        = 2*vdwtype[jnrB+0];
 184
 185             /**************************
 186              * CALCULATE INTERACTIONS *
 187              **************************/
 188
 189             /* Compute parameters for interactions between i and j atoms */
 190             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 191             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 192                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 193
 194             /* COULOMB ELECTROSTATICS */
 195             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 196             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 197
 198             /* LENNARD-JONES DISPERSION/REPULSION */
 199
 200             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 201             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 202             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 203             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 204             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 205
 206             /* Update potential sum for this i atom from the interaction with this j atom. */
 207             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 208             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 209
 210             fscal            = _fjsp_add_v2r8(felec,fvdw);
 211
 212             /* Update vectorial force */
 213             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 214             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 215             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 216
 217             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 218
 219             /* Inner loop uses 43 flops */
 220         }
 221
 222         if(jidx<j_index_end)
 223         {
 224
 225             jnrA             = jjnr[jidx];
 226             j_coord_offsetA  = DIM*jnrA;
 227
 228             /* load j atom coordinates */
 229             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 230                                               &jx0,&jy0,&jz0);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 234             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 235             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 236
 237             /* Calculate squared distance and things based on it */
 238             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 239
 240             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 241
 242             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 243
 244             /* Load parameters for j particles */
 245             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 246             vdwjidx0A        = 2*vdwtype[jnrA+0];
 247
 248             /**************************
 249              * CALCULATE INTERACTIONS *
 250              **************************/
 251
 252             /* Compute parameters for interactions between i and j atoms */
 253             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 254             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 255                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 256
 257             /* COULOMB ELECTROSTATICS */
 258             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 259             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 260
 261             /* LENNARD-JONES DISPERSION/REPULSION */
 262
 263             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 264             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 265             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 266             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 267             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 268
 269             /* Update potential sum for this i atom from the interaction with this j atom. */
 270             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 271             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 272             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 273             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 274
 275             fscal            = _fjsp_add_v2r8(felec,fvdw);
 276
 277             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 278
 279             /* Update vectorial force */
 280             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 281             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 282             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 283
 284             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 285
 286             /* Inner loop uses 43 flops */
 287         }
 288
 289         /* End of innermost loop */
 290
 291         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 292                                               f+i_coord_offset,fshift+i_shift_offset);
 293
 294         ggid                        = gid[iidx];
 295         /* Update potential energies */
 296         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 297         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 298
 299         /* Increment number of inner iterations */
 300         inneriter                  += j_index_end - j_index_start;
 301
 302         /* Outer loop uses 9 flops */
 303     }
 304
 305     /* Increment number of outer iterations */
 306     outeriter        += nri;
 307
 308     /* Update outer/inner flops */
 309
 310     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*43);
 311 }
 312 /*
 313  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
 314  * Electrostatics interaction: Coulomb
 315  * VdW interaction:            LennardJones
 316  * Geometry:                   Particle-Particle
 317  * Calculate force/pot:        Force
 318  */
 319 void
 320 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
 321                     (t_nblist                    * gmx_restrict       nlist,
 322                      rvec                        * gmx_restrict          xx,
 323                      rvec                        * gmx_restrict          ff,
 324                      t_forcerec                  * gmx_restrict          fr,
 325                      t_mdatoms                   * gmx_restrict     mdatoms,
 326                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 327                      t_nrnb                      * gmx_restrict        nrnb)
 328 {
 329     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 330      * just 0 for non-waters.
 331      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 332      * jnr indices corresponding to data put in the four positions in the SIMD register.
 333      */
 334     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 335     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 336     int              jnrA,jnrB;
 337     int              j_coord_offsetA,j_coord_offsetB;
 338     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 339     real             rcutoff_scalar;
 340     real             *shiftvec,*fshift,*x,*f;
 341     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 342     int              vdwioffset0;
 343     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 344     int              vdwjidx0A,vdwjidx0B;
 345     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 346     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 347     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 348     real             *charge;
 349     int              nvdwtype;
 350     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 351     int              *vdwtype;
 352     real             *vdwparam;
 353     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 354     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 355     _fjsp_v2r8       itab_tmp;
 356     _fjsp_v2r8       dummy_mask,cutoff_mask;
 357     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 358     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 359     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 360
 361     x                = xx[0];
 362     f                = ff[0];
 363
 364     nri              = nlist->nri;
 365     iinr             = nlist->iinr;
 366     jindex           = nlist->jindex;
 367     jjnr             = nlist->jjnr;
 368     shiftidx         = nlist->shift;
 369     gid              = nlist->gid;
 370     shiftvec         = fr->shift_vec[0];
 371     fshift           = fr->fshift[0];
 372     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 373     charge           = mdatoms->chargeA;
 374     nvdwtype         = fr->ntype;
 375     vdwparam         = fr->nbfp;
 376     vdwtype          = mdatoms->typeA;
 377
 378     /* Avoid stupid compiler warnings */
 379     jnrA = jnrB = 0;
 380     j_coord_offsetA = 0;
 381     j_coord_offsetB = 0;
 382
 383     outeriter        = 0;
 384     inneriter        = 0;
 385
 386     /* Start outer loop over neighborlists */
 387     for(iidx=0; iidx<nri; iidx++)
 388     {
 389         /* Load shift vector for this list */
 390         i_shift_offset   = DIM*shiftidx[iidx];
 391
 392         /* Load limits for loop over neighbors */
 393         j_index_start    = jindex[iidx];
 394         j_index_end      = jindex[iidx+1];
 395
 396         /* Get outer coordinate index */
 397         inr              = iinr[iidx];
 398         i_coord_offset   = DIM*inr;
 399
 400         /* Load i particle coords and add shift vector */
 401         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 402
 403         fix0             = _fjsp_setzero_v2r8();
 404         fiy0             = _fjsp_setzero_v2r8();
 405         fiz0             = _fjsp_setzero_v2r8();
 406
 407         /* Load parameters for i particles */
 408         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 409         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 410
 411         /* Start inner kernel loop */
 412         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 413         {
 414
 415             /* Get j neighbor index, and coordinate index */
 416             jnrA             = jjnr[jidx];
 417             jnrB             = jjnr[jidx+1];
 418             j_coord_offsetA  = DIM*jnrA;
 419             j_coord_offsetB  = DIM*jnrB;
 420
 421             /* load j atom coordinates */
 422             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 423                                               &jx0,&jy0,&jz0);
 424
 425             /* Calculate displacement vector */
 426             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 427             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 428             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 429
 430             /* Calculate squared distance and things based on it */
 431             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 432
 433             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 434
 435             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 436
 437             /* Load parameters for j particles */
 438             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 439             vdwjidx0A        = 2*vdwtype[jnrA+0];
 440             vdwjidx0B        = 2*vdwtype[jnrB+0];
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* Compute parameters for interactions between i and j atoms */
 447             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 448             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 449                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 450
 451             /* COULOMB ELECTROSTATICS */
 452             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 453             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 454
 455             /* LENNARD-JONES DISPERSION/REPULSION */
 456
 457             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 458             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 459
 460             fscal            = _fjsp_add_v2r8(felec,fvdw);
 461
 462             /* Update vectorial force */
 463             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 464             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 465             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 466
 467             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 468
 469             /* Inner loop uses 37 flops */
 470         }
 471
 472         if(jidx<j_index_end)
 473         {
 474
 475             jnrA             = jjnr[jidx];
 476             j_coord_offsetA  = DIM*jnrA;
 477
 478             /* load j atom coordinates */
 479             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 480                                               &jx0,&jy0,&jz0);
 481
 482             /* Calculate displacement vector */
 483             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 484             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 485             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 486
 487             /* Calculate squared distance and things based on it */
 488             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 489
 490             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 491
 492             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 493
 494             /* Load parameters for j particles */
 495             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 496             vdwjidx0A        = 2*vdwtype[jnrA+0];
 497
 498             /**************************
 499              * CALCULATE INTERACTIONS *
 500              **************************/
 501
 502             /* Compute parameters for interactions between i and j atoms */
 503             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 504             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 505                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 506
 507             /* COULOMB ELECTROSTATICS */
 508             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 509             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 510
 511             /* LENNARD-JONES DISPERSION/REPULSION */
 512
 513             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 514             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 515
 516             fscal            = _fjsp_add_v2r8(felec,fvdw);
 517
 518             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 519
 520             /* Update vectorial force */
 521             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 522             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 523             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 524
 525             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 526
 527             /* Inner loop uses 37 flops */
 528         }
 529
 530         /* End of innermost loop */
 531
 532         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 533                                               f+i_coord_offset,fshift+i_shift_offset);
 534
 535         /* Increment number of inner iterations */
 536         inneriter                  += j_index_end - j_index_start;
 537
 538         /* Outer loop uses 7 flops */
 539     }
 540
 541     /* Increment number of outer iterations */
 542     outeriter        += nri;
 543
 544     /* Update outer/inner flops */
 545
 546     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);
 547 }