src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_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  *
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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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_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     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 112     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 113     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     /* Avoid stupid compiler warnings */
 119     jnrA = jnrB = 0;
 120     j_coord_offsetA = 0;
 121     j_coord_offsetB = 0;
 122
 123     outeriter        = 0;
 124     inneriter        = 0;
 125
 126     /* Start outer loop over neighborlists */
 127     for(iidx=0; iidx<nri; iidx++)
 128     {
 129         /* Load shift vector for this list */
 130         i_shift_offset   = DIM*shiftidx[iidx];
 131
 132         /* Load limits for loop over neighbors */
 133         j_index_start    = jindex[iidx];
 134         j_index_end      = jindex[iidx+1];
 135
 136         /* Get outer coordinate index */
 137         inr              = iinr[iidx];
 138         i_coord_offset   = DIM*inr;
 139
 140         /* Load i particle coords and add shift vector */
 141         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 142
 143         fix0             = _fjsp_setzero_v2r8();
 144         fiy0             = _fjsp_setzero_v2r8();
 145         fiz0             = _fjsp_setzero_v2r8();
 146
 147         /* Load parameters for i particles */
 148         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 149         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 150
 151         /* Reset potential sums */
 152         velecsum         = _fjsp_setzero_v2r8();
 153         vvdwsum          = _fjsp_setzero_v2r8();
 154
 155         /* Start inner kernel loop */
 156         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 157         {
 158
 159             /* Get j neighbor index, and coordinate index */
 160             jnrA             = jjnr[jidx];
 161             jnrB             = jjnr[jidx+1];
 162             j_coord_offsetA  = DIM*jnrA;
 163             j_coord_offsetB  = DIM*jnrB;
 164
 165             /* load j atom coordinates */
 166             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 167                                               &jx0,&jy0,&jz0);
 168
 169             /* Calculate displacement vector */
 170             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 171             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 172             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 173
 174             /* Calculate squared distance and things based on it */
 175             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 176
 177             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 178
 179             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 180
 181             /* Load parameters for j particles */
 182             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 183             vdwjidx0A        = 2*vdwtype[jnrA+0];
 184             vdwjidx0B        = 2*vdwtype[jnrB+0];
 185
 186             /**************************
 187              * CALCULATE INTERACTIONS *
 188              **************************/
 189
 190             /* Compute parameters for interactions between i and j atoms */
 191             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 192             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 193                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 194
 195             /* REACTION-FIELD ELECTROSTATICS */
 196             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 197             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 198
 199             /* LENNARD-JONES DISPERSION/REPULSION */
 200
 201             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 202             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 203             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 204             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 205             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 206
 207             /* Update potential sum for this i atom from the interaction with this j atom. */
 208             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 209             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 210
 211             fscal            = _fjsp_add_v2r8(felec,fvdw);
 212
 213             /* Update vectorial force */
 214             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 215             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 216             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 217
 218             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 219
 220             /* Inner loop uses 47 flops */
 221         }
 222
 223         if(jidx<j_index_end)
 224         {
 225
 226             jnrA             = jjnr[jidx];
 227             j_coord_offsetA  = DIM*jnrA;
 228
 229             /* load j atom coordinates */
 230             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 231                                               &jx0,&jy0,&jz0);
 232
 233             /* Calculate displacement vector */
 234             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 235             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 236             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 237
 238             /* Calculate squared distance and things based on it */
 239             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 240
 241             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 242
 243             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 244
 245             /* Load parameters for j particles */
 246             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 247             vdwjidx0A        = 2*vdwtype[jnrA+0];
 248
 249             /**************************
 250              * CALCULATE INTERACTIONS *
 251              **************************/
 252
 253             /* Compute parameters for interactions between i and j atoms */
 254             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 255             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 256
 257             /* REACTION-FIELD ELECTROSTATICS */
 258             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 259             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 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 47 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*47);
 311 }
 312 /*
 313  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
 314  * Electrostatics interaction: ReactionField
 315  * VdW interaction:            LennardJones
 316  * Geometry:                   Particle-Particle
 317  * Calculate force/pot:        Force
 318  */
 319 void
 320 nb_kernel_ElecRF_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     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 375     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 376     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 377     nvdwtype         = fr->ntype;
 378     vdwparam         = fr->nbfp;
 379     vdwtype          = mdatoms->typeA;
 380
 381     /* Avoid stupid compiler warnings */
 382     jnrA = jnrB = 0;
 383     j_coord_offsetA = 0;
 384     j_coord_offsetB = 0;
 385
 386     outeriter        = 0;
 387     inneriter        = 0;
 388
 389     /* Start outer loop over neighborlists */
 390     for(iidx=0; iidx<nri; iidx++)
 391     {
 392         /* Load shift vector for this list */
 393         i_shift_offset   = DIM*shiftidx[iidx];
 394
 395         /* Load limits for loop over neighbors */
 396         j_index_start    = jindex[iidx];
 397         j_index_end      = jindex[iidx+1];
 398
 399         /* Get outer coordinate index */
 400         inr              = iinr[iidx];
 401         i_coord_offset   = DIM*inr;
 402
 403         /* Load i particle coords and add shift vector */
 404         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 405
 406         fix0             = _fjsp_setzero_v2r8();
 407         fiy0             = _fjsp_setzero_v2r8();
 408         fiz0             = _fjsp_setzero_v2r8();
 409
 410         /* Load parameters for i particles */
 411         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 412         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 413
 414         /* Start inner kernel loop */
 415         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 416         {
 417
 418             /* Get j neighbor index, and coordinate index */
 419             jnrA             = jjnr[jidx];
 420             jnrB             = jjnr[jidx+1];
 421             j_coord_offsetA  = DIM*jnrA;
 422             j_coord_offsetB  = DIM*jnrB;
 423
 424             /* load j atom coordinates */
 425             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 426                                               &jx0,&jy0,&jz0);
 427
 428             /* Calculate displacement vector */
 429             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 430             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 431             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 432
 433             /* Calculate squared distance and things based on it */
 434             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 435
 436             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 437
 438             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 439
 440             /* Load parameters for j particles */
 441             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 442             vdwjidx0A        = 2*vdwtype[jnrA+0];
 443             vdwjidx0B        = 2*vdwtype[jnrB+0];
 444
 445             /**************************
 446              * CALCULATE INTERACTIONS *
 447              **************************/
 448
 449             /* Compute parameters for interactions between i and j atoms */
 450             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 451             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 452                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 453
 454             /* REACTION-FIELD ELECTROSTATICS */
 455             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 456
 457             /* LENNARD-JONES DISPERSION/REPULSION */
 458
 459             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 460             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 461
 462             fscal            = _fjsp_add_v2r8(felec,fvdw);
 463
 464             /* Update vectorial force */
 465             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 466             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 467             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 468
 469             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 470
 471             /* Inner loop uses 37 flops */
 472         }
 473
 474         if(jidx<j_index_end)
 475         {
 476
 477             jnrA             = jjnr[jidx];
 478             j_coord_offsetA  = DIM*jnrA;
 479
 480             /* load j atom coordinates */
 481             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 482                                               &jx0,&jy0,&jz0);
 483
 484             /* Calculate displacement vector */
 485             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 486             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 487             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 488
 489             /* Calculate squared distance and things based on it */
 490             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 491
 492             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 493
 494             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 495
 496             /* Load parameters for j particles */
 497             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 498             vdwjidx0A        = 2*vdwtype[jnrA+0];
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             /* Compute parameters for interactions between i and j atoms */
 505             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 506             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 507
 508             /* REACTION-FIELD ELECTROSTATICS */
 509             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 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 }