src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_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,
  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 "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_ElecEw_VdwLJ_GeomP1P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_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       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  93     real             *ewtab;
  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     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 118     ewtab            = fr->ic->tabq_coul_FDV0;
 119     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 120     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 121
 122     /* Avoid stupid compiler warnings */
 123     jnrA = jnrB = 0;
 124     j_coord_offsetA = 0;
 125     j_coord_offsetB = 0;
 126
 127     outeriter        = 0;
 128     inneriter        = 0;
 129
 130     /* Start outer loop over neighborlists */
 131     for(iidx=0; iidx<nri; iidx++)
 132     {
 133         /* Load shift vector for this list */
 134         i_shift_offset   = DIM*shiftidx[iidx];
 135
 136         /* Load limits for loop over neighbors */
 137         j_index_start    = jindex[iidx];
 138         j_index_end      = jindex[iidx+1];
 139
 140         /* Get outer coordinate index */
 141         inr              = iinr[iidx];
 142         i_coord_offset   = DIM*inr;
 143
 144         /* Load i particle coords and add shift vector */
 145         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 146
 147         fix0             = _fjsp_setzero_v2r8();
 148         fiy0             = _fjsp_setzero_v2r8();
 149         fiz0             = _fjsp_setzero_v2r8();
 150
 151         /* Load parameters for i particles */
 152         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 153         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 154
 155         /* Reset potential sums */
 156         velecsum         = _fjsp_setzero_v2r8();
 157         vvdwsum          = _fjsp_setzero_v2r8();
 158
 159         /* Start inner kernel loop */
 160         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 161         {
 162
 163             /* Get j neighbor index, and coordinate index */
 164             jnrA             = jjnr[jidx];
 165             jnrB             = jjnr[jidx+1];
 166             j_coord_offsetA  = DIM*jnrA;
 167             j_coord_offsetB  = DIM*jnrB;
 168
 169             /* load j atom coordinates */
 170             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 171                                               &jx0,&jy0,&jz0);
 172
 173             /* Calculate displacement vector */
 174             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 175             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 176             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 177
 178             /* Calculate squared distance and things based on it */
 179             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 180
 181             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 182
 183             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 184
 185             /* Load parameters for j particles */
 186             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 187             vdwjidx0A        = 2*vdwtype[jnrA+0];
 188             vdwjidx0B        = 2*vdwtype[jnrB+0];
 189
 190             /**************************
 191              * CALCULATE INTERACTIONS *
 192              **************************/
 193
 194             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 195
 196             /* Compute parameters for interactions between i and j atoms */
 197             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 198             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 199                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 200
 201             /* EWALD ELECTROSTATICS */
 202
 203             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 204             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 205             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 206             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 207             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 208
 209             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 210             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 211             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 212             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 213             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 214             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 215             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 216             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 217             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 218             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 219
 220             /* LENNARD-JONES DISPERSION/REPULSION */
 221
 222             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 223             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 224             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 225             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 226             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 227
 228             /* Update potential sum for this i atom from the interaction with this j atom. */
 229             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 230             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 231
 232             fscal            = _fjsp_add_v2r8(felec,fvdw);
 233
 234             /* Update vectorial force */
 235             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 236             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 237             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 238
 239             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 240
 241             /* Inner loop uses 56 flops */
 242         }
 243
 244         if(jidx<j_index_end)
 245         {
 246
 247             jnrA             = jjnr[jidx];
 248             j_coord_offsetA  = DIM*jnrA;
 249
 250             /* load j atom coordinates */
 251             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 252                                               &jx0,&jy0,&jz0);
 253
 254             /* Calculate displacement vector */
 255             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 256             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 257             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 258
 259             /* Calculate squared distance and things based on it */
 260             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 261
 262             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 263
 264             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 265
 266             /* Load parameters for j particles */
 267             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 268             vdwjidx0A        = 2*vdwtype[jnrA+0];
 269
 270             /**************************
 271              * CALCULATE INTERACTIONS *
 272              **************************/
 273
 274             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 275
 276             /* Compute parameters for interactions between i and j atoms */
 277             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 278             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 279
 280             /* EWALD ELECTROSTATICS */
 281
 282             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 283             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 284             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 285             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 286             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 287
 288             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 289             ewtabD           = _fjsp_setzero_v2r8();
 290             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 291             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 292             ewtabFn          = _fjsp_setzero_v2r8();
 293             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 294             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 295             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 296             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 297             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 298
 299             /* LENNARD-JONES DISPERSION/REPULSION */
 300
 301             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 302             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 303             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 304             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 305             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 306
 307             /* Update potential sum for this i atom from the interaction with this j atom. */
 308             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 309             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 310             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 311             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 312
 313             fscal            = _fjsp_add_v2r8(felec,fvdw);
 314
 315             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 316
 317             /* Update vectorial force */
 318             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 319             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 320             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 321
 322             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 323
 324             /* Inner loop uses 56 flops */
 325         }
 326
 327         /* End of innermost loop */
 328
 329         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 330                                               f+i_coord_offset,fshift+i_shift_offset);
 331
 332         ggid                        = gid[iidx];
 333         /* Update potential energies */
 334         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 335         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 336
 337         /* Increment number of inner iterations */
 338         inneriter                  += j_index_end - j_index_start;
 339
 340         /* Outer loop uses 9 flops */
 341     }
 342
 343     /* Increment number of outer iterations */
 344     outeriter        += nri;
 345
 346     /* Update outer/inner flops */
 347
 348     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*56);
 349 }
 350 /*
 351  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
 352  * Electrostatics interaction: Ewald
 353  * VdW interaction:            LennardJones
 354  * Geometry:                   Particle-Particle
 355  * Calculate force/pot:        Force
 356  */
 357 void
 358 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sparc64_hpc_ace_double
 359                     (t_nblist                    * gmx_restrict       nlist,
 360                      rvec                        * gmx_restrict          xx,
 361                      rvec                        * gmx_restrict          ff,
 362                      t_forcerec                  * gmx_restrict          fr,
 363                      t_mdatoms                   * gmx_restrict     mdatoms,
 364                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 365                      t_nrnb                      * gmx_restrict        nrnb)
 366 {
 367     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 368      * just 0 for non-waters.
 369      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 370      * jnr indices corresponding to data put in the four positions in the SIMD register.
 371      */
 372     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 373     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 374     int              jnrA,jnrB;
 375     int              j_coord_offsetA,j_coord_offsetB;
 376     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 377     real             rcutoff_scalar;
 378     real             *shiftvec,*fshift,*x,*f;
 379     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 380     int              vdwioffset0;
 381     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 382     int              vdwjidx0A,vdwjidx0B;
 383     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 384     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 385     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 386     real             *charge;
 387     int              nvdwtype;
 388     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 389     int              *vdwtype;
 390     real             *vdwparam;
 391     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 392     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 393     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 394     real             *ewtab;
 395     _fjsp_v2r8       itab_tmp;
 396     _fjsp_v2r8       dummy_mask,cutoff_mask;
 397     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 398     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 399     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 400
 401     x                = xx[0];
 402     f                = ff[0];
 403
 404     nri              = nlist->nri;
 405     iinr             = nlist->iinr;
 406     jindex           = nlist->jindex;
 407     jjnr             = nlist->jjnr;
 408     shiftidx         = nlist->shift;
 409     gid              = nlist->gid;
 410     shiftvec         = fr->shift_vec[0];
 411     fshift           = fr->fshift[0];
 412     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 413     charge           = mdatoms->chargeA;
 414     nvdwtype         = fr->ntype;
 415     vdwparam         = fr->nbfp;
 416     vdwtype          = mdatoms->typeA;
 417
 418     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 419     ewtab            = fr->ic->tabq_coul_F;
 420     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 421     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 422
 423     /* Avoid stupid compiler warnings */
 424     jnrA = jnrB = 0;
 425     j_coord_offsetA = 0;
 426     j_coord_offsetB = 0;
 427
 428     outeriter        = 0;
 429     inneriter        = 0;
 430
 431     /* Start outer loop over neighborlists */
 432     for(iidx=0; iidx<nri; iidx++)
 433     {
 434         /* Load shift vector for this list */
 435         i_shift_offset   = DIM*shiftidx[iidx];
 436
 437         /* Load limits for loop over neighbors */
 438         j_index_start    = jindex[iidx];
 439         j_index_end      = jindex[iidx+1];
 440
 441         /* Get outer coordinate index */
 442         inr              = iinr[iidx];
 443         i_coord_offset   = DIM*inr;
 444
 445         /* Load i particle coords and add shift vector */
 446         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 447
 448         fix0             = _fjsp_setzero_v2r8();
 449         fiy0             = _fjsp_setzero_v2r8();
 450         fiz0             = _fjsp_setzero_v2r8();
 451
 452         /* Load parameters for i particles */
 453         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 454         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 455
 456         /* Start inner kernel loop */
 457         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 458         {
 459
 460             /* Get j neighbor index, and coordinate index */
 461             jnrA             = jjnr[jidx];
 462             jnrB             = jjnr[jidx+1];
 463             j_coord_offsetA  = DIM*jnrA;
 464             j_coord_offsetB  = DIM*jnrB;
 465
 466             /* load j atom coordinates */
 467             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 468                                               &jx0,&jy0,&jz0);
 469
 470             /* Calculate displacement vector */
 471             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 472             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 473             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 474
 475             /* Calculate squared distance and things based on it */
 476             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 477
 478             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 479
 480             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 481
 482             /* Load parameters for j particles */
 483             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 484             vdwjidx0A        = 2*vdwtype[jnrA+0];
 485             vdwjidx0B        = 2*vdwtype[jnrB+0];
 486
 487             /**************************
 488              * CALCULATE INTERACTIONS *
 489              **************************/
 490
 491             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 492
 493             /* Compute parameters for interactions between i and j atoms */
 494             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 495             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 496                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 497
 498             /* EWALD ELECTROSTATICS */
 499
 500             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 501             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 502             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 503             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 504             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 505
 506             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 507                                          &ewtabF,&ewtabFn);
 508             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 509             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 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             /* Update vectorial force */
 519             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 520             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 521             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 522
 523             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 524
 525             /* Inner loop uses 46 flops */
 526         }
 527
 528         if(jidx<j_index_end)
 529         {
 530
 531             jnrA             = jjnr[jidx];
 532             j_coord_offsetA  = DIM*jnrA;
 533
 534             /* load j atom coordinates */
 535             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 536                                               &jx0,&jy0,&jz0);
 537
 538             /* Calculate displacement vector */
 539             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 540             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 541             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 542
 543             /* Calculate squared distance and things based on it */
 544             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 545
 546             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 547
 548             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 549
 550             /* Load parameters for j particles */
 551             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 552             vdwjidx0A        = 2*vdwtype[jnrA+0];
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 559
 560             /* Compute parameters for interactions between i and j atoms */
 561             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 562             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 563
 564             /* EWALD ELECTROSTATICS */
 565
 566             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 567             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 568             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 569             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 570             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 571
 572             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 573             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 574             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 575
 576             /* LENNARD-JONES DISPERSION/REPULSION */
 577
 578             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 579             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
 580
 581             fscal            = _fjsp_add_v2r8(felec,fvdw);
 582
 583             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 584
 585             /* Update vectorial force */
 586             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 587             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 588             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 589
 590             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 591
 592             /* Inner loop uses 46 flops */
 593         }
 594
 595         /* End of innermost loop */
 596
 597         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 598                                               f+i_coord_offset,fshift+i_shift_offset);
 599
 600         /* Increment number of inner iterations */
 601         inneriter                  += j_index_end - j_index_start;
 602
 603         /* Outer loop uses 7 flops */
 604     }
 605
 606     /* Increment number of outer iterations */
 607     outeriter        += nri;
 608
 609     /* Update outer/inner flops */
 610
 611     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*46);
 612 }