src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, 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
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
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  31  *
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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 #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_ElecRFCut_VdwCSTab_GeomP1P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            CubicSplineTable
  55  * Geometry:                   Particle-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRFCut_VdwCSTab_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       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
  95     real             *vftab;
  96     _fjsp_v2r8       itab_tmp;
  97     _fjsp_v2r8       dummy_mask,cutoff_mask;
  98     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
  99     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 100     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 101
 102     x                = xx[0];
 103     f                = ff[0];
 104
 105     nri              = nlist->nri;
 106     iinr             = nlist->iinr;
 107     jindex           = nlist->jindex;
 108     jjnr             = nlist->jjnr;
 109     shiftidx         = nlist->shift;
 110     gid              = nlist->gid;
 111     shiftvec         = fr->shift_vec[0];
 112     fshift           = fr->fshift[0];
 113     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 114     charge           = mdatoms->chargeA;
 115     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 116     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 117     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121
 122     vftab            = kernel_data->table_vdw->data;
 123     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 124
 125     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 126     rcutoff_scalar   = fr->rcoulomb;
 127     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 128     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134
 135     outeriter        = 0;
 136     inneriter        = 0;
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 154
 155         fix0             = _fjsp_setzero_v2r8();
 156         fiy0             = _fjsp_setzero_v2r8();
 157         fiz0             = _fjsp_setzero_v2r8();
 158
 159         /* Load parameters for i particles */
 160         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 161         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 162
 163         /* Reset potential sums */
 164         velecsum         = _fjsp_setzero_v2r8();
 165         vvdwsum          = _fjsp_setzero_v2r8();
 166
 167         /* Start inner kernel loop */
 168         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 169         {
 170
 171             /* Get j neighbor index, and coordinate index */
 172             jnrA             = jjnr[jidx];
 173             jnrB             = jjnr[jidx+1];
 174             j_coord_offsetA  = DIM*jnrA;
 175             j_coord_offsetB  = DIM*jnrB;
 176
 177             /* load j atom coordinates */
 178             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 179                                               &jx0,&jy0,&jz0);
 180
 181             /* Calculate displacement vector */
 182             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 183             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 184             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 185
 186             /* Calculate squared distance and things based on it */
 187             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 188
 189             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 190
 191             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 192
 193             /* Load parameters for j particles */
 194             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 195             vdwjidx0A        = 2*vdwtype[jnrA+0];
 196             vdwjidx0B        = 2*vdwtype[jnrB+0];
 197
 198             /**************************
 199              * CALCULATE INTERACTIONS *
 200              **************************/
 201
 202             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 203             {
 204
 205             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 206
 207             /* Compute parameters for interactions between i and j atoms */
 208             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 209             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 210                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 211
 212             /* Calculate table index by multiplying r with table scale and truncate to integer */
 213             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 214             itab_tmp         = _fjsp_dtox_v2r8(rt);
 215             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 216             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 217             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 218
 219             vfconv.i[0]     *= 8;
 220             vfconv.i[1]     *= 8;
 221
 222             /* REACTION-FIELD ELECTROSTATICS */
 223             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 224             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 225
 226             /* CUBIC SPLINE TABLE DISPERSION */
 227             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 228             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 229             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 230             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 231             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 232             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 233             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 234             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 235             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 236             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 237             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 238
 239             /* CUBIC SPLINE TABLE REPULSION */
 240             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 241             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 242             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 243             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 244             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 245             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 246             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 247             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 248             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 249             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 250             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 251             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 252             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 253
 254             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 255
 256             /* Update potential sum for this i atom from the interaction with this j atom. */
 257             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 258             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 259             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 260             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 261
 262             fscal            = _fjsp_add_v2r8(felec,fvdw);
 263
 264             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 265
 266             /* Update vectorial force */
 267             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 268             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 269             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 270
 271             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 272
 273             }
 274
 275             /* Inner loop uses 75 flops */
 276         }
 277
 278         if(jidx<j_index_end)
 279         {
 280
 281             jnrA             = jjnr[jidx];
 282             j_coord_offsetA  = DIM*jnrA;
 283
 284             /* load j atom coordinates */
 285             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 286                                               &jx0,&jy0,&jz0);
 287
 288             /* Calculate displacement vector */
 289             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 290             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 291             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 292
 293             /* Calculate squared distance and things based on it */
 294             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 295
 296             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 297
 298             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 299
 300             /* Load parameters for j particles */
 301             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 302             vdwjidx0A        = 2*vdwtype[jnrA+0];
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 309             {
 310
 311             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 312
 313             /* Compute parameters for interactions between i and j atoms */
 314             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 315             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 316                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 317
 318             /* Calculate table index by multiplying r with table scale and truncate to integer */
 319             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 320             itab_tmp         = _fjsp_dtox_v2r8(rt);
 321             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 322             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 323             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 324
 325             vfconv.i[0]     *= 8;
 326             vfconv.i[1]     *= 8;
 327
 328             /* REACTION-FIELD ELECTROSTATICS */
 329             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 330             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 331
 332             /* CUBIC SPLINE TABLE DISPERSION */
 333             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 334             F                = _fjsp_setzero_v2r8();
 335             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 336             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 337             H                = _fjsp_setzero_v2r8();
 338             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 339             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 340             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 341             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 342             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 343             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 344
 345             /* CUBIC SPLINE TABLE REPULSION */
 346             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 347             F                = _fjsp_setzero_v2r8();
 348             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 349             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 350             H                = _fjsp_setzero_v2r8();
 351             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 352             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 353             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 354             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 355             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 356             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 357             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 358             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 359
 360             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 364             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 365             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 366             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 367             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 368             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 369
 370             fscal            = _fjsp_add_v2r8(felec,fvdw);
 371
 372             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 373
 374             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 375
 376             /* Update vectorial force */
 377             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 378             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 379             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 380
 381             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 382
 383             }
 384
 385             /* Inner loop uses 75 flops */
 386         }
 387
 388         /* End of innermost loop */
 389
 390         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 391                                               f+i_coord_offset,fshift+i_shift_offset);
 392
 393         ggid                        = gid[iidx];
 394         /* Update potential energies */
 395         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 396         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 397
 398         /* Increment number of inner iterations */
 399         inneriter                  += j_index_end - j_index_start;
 400
 401         /* Outer loop uses 9 flops */
 402     }
 403
 404     /* Increment number of outer iterations */
 405     outeriter        += nri;
 406
 407     /* Update outer/inner flops */
 408
 409     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*75);
 410 }
 411 /*
 412  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sparc64_hpc_ace_double
 413  * Electrostatics interaction: ReactionField
 414  * VdW interaction:            CubicSplineTable
 415  * Geometry:                   Particle-Particle
 416  * Calculate force/pot:        Force
 417  */
 418 void
 419 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sparc64_hpc_ace_double
 420                     (t_nblist                    * gmx_restrict       nlist,
 421                      rvec                        * gmx_restrict          xx,
 422                      rvec                        * gmx_restrict          ff,
 423                      t_forcerec                  * gmx_restrict          fr,
 424                      t_mdatoms                   * gmx_restrict     mdatoms,
 425                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 426                      t_nrnb                      * gmx_restrict        nrnb)
 427 {
 428     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 429      * just 0 for non-waters.
 430      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 431      * jnr indices corresponding to data put in the four positions in the SIMD register.
 432      */
 433     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 434     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 435     int              jnrA,jnrB;
 436     int              j_coord_offsetA,j_coord_offsetB;
 437     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 438     real             rcutoff_scalar;
 439     real             *shiftvec,*fshift,*x,*f;
 440     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 441     int              vdwioffset0;
 442     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 443     int              vdwjidx0A,vdwjidx0B;
 444     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 445     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 446     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 447     real             *charge;
 448     int              nvdwtype;
 449     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 450     int              *vdwtype;
 451     real             *vdwparam;
 452     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 453     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 454     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 455     real             *vftab;
 456     _fjsp_v2r8       itab_tmp;
 457     _fjsp_v2r8       dummy_mask,cutoff_mask;
 458     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 459     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 460     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 461
 462     x                = xx[0];
 463     f                = ff[0];
 464
 465     nri              = nlist->nri;
 466     iinr             = nlist->iinr;
 467     jindex           = nlist->jindex;
 468     jjnr             = nlist->jjnr;
 469     shiftidx         = nlist->shift;
 470     gid              = nlist->gid;
 471     shiftvec         = fr->shift_vec[0];
 472     fshift           = fr->fshift[0];
 473     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 474     charge           = mdatoms->chargeA;
 475     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 476     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 477     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 478     nvdwtype         = fr->ntype;
 479     vdwparam         = fr->nbfp;
 480     vdwtype          = mdatoms->typeA;
 481
 482     vftab            = kernel_data->table_vdw->data;
 483     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 484
 485     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 486     rcutoff_scalar   = fr->rcoulomb;
 487     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 488     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 489
 490     /* Avoid stupid compiler warnings */
 491     jnrA = jnrB = 0;
 492     j_coord_offsetA = 0;
 493     j_coord_offsetB = 0;
 494
 495     outeriter        = 0;
 496     inneriter        = 0;
 497
 498     /* Start outer loop over neighborlists */
 499     for(iidx=0; iidx<nri; iidx++)
 500     {
 501         /* Load shift vector for this list */
 502         i_shift_offset   = DIM*shiftidx[iidx];
 503
 504         /* Load limits for loop over neighbors */
 505         j_index_start    = jindex[iidx];
 506         j_index_end      = jindex[iidx+1];
 507
 508         /* Get outer coordinate index */
 509         inr              = iinr[iidx];
 510         i_coord_offset   = DIM*inr;
 511
 512         /* Load i particle coords and add shift vector */
 513         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 514
 515         fix0             = _fjsp_setzero_v2r8();
 516         fiy0             = _fjsp_setzero_v2r8();
 517         fiz0             = _fjsp_setzero_v2r8();
 518
 519         /* Load parameters for i particles */
 520         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 521         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 522
 523         /* Start inner kernel loop */
 524         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 525         {
 526
 527             /* Get j neighbor index, and coordinate index */
 528             jnrA             = jjnr[jidx];
 529             jnrB             = jjnr[jidx+1];
 530             j_coord_offsetA  = DIM*jnrA;
 531             j_coord_offsetB  = DIM*jnrB;
 532
 533             /* load j atom coordinates */
 534             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 535                                               &jx0,&jy0,&jz0);
 536
 537             /* Calculate displacement vector */
 538             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 539             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 540             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 541
 542             /* Calculate squared distance and things based on it */
 543             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 544
 545             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 546
 547             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 548
 549             /* Load parameters for j particles */
 550             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 551             vdwjidx0A        = 2*vdwtype[jnrA+0];
 552             vdwjidx0B        = 2*vdwtype[jnrB+0];
 553
 554             /**************************
 555              * CALCULATE INTERACTIONS *
 556              **************************/
 557
 558             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 559             {
 560
 561             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 562
 563             /* Compute parameters for interactions between i and j atoms */
 564             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 565             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 566                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 567
 568             /* Calculate table index by multiplying r with table scale and truncate to integer */
 569             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 570             itab_tmp         = _fjsp_dtox_v2r8(rt);
 571             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 572             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 573             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 574
 575             vfconv.i[0]     *= 8;
 576             vfconv.i[1]     *= 8;
 577
 578             /* REACTION-FIELD ELECTROSTATICS */
 579             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 580
 581             /* CUBIC SPLINE TABLE DISPERSION */
 582             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 583             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 584             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 585             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 586             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 587             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 588             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 589             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 590             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 591
 592             /* CUBIC SPLINE TABLE REPULSION */
 593             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 594             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 595             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 596             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 597             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 598             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 599             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 600             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 601             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 602             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 603
 604             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 605
 606             fscal            = _fjsp_add_v2r8(felec,fvdw);
 607
 608             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 609
 610             /* Update vectorial force */
 611             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 612             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 613             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 614
 615             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 616
 617             }
 618
 619             /* Inner loop uses 60 flops */
 620         }
 621
 622         if(jidx<j_index_end)
 623         {
 624
 625             jnrA             = jjnr[jidx];
 626             j_coord_offsetA  = DIM*jnrA;
 627
 628             /* load j atom coordinates */
 629             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 630                                               &jx0,&jy0,&jz0);
 631
 632             /* Calculate displacement vector */
 633             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 634             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 635             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 636
 637             /* Calculate squared distance and things based on it */
 638             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 639
 640             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 641
 642             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 643
 644             /* Load parameters for j particles */
 645             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 646             vdwjidx0A        = 2*vdwtype[jnrA+0];
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 653             {
 654
 655             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 656
 657             /* Compute parameters for interactions between i and j atoms */
 658             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 659             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 660                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 661
 662             /* Calculate table index by multiplying r with table scale and truncate to integer */
 663             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 664             itab_tmp         = _fjsp_dtox_v2r8(rt);
 665             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 666             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 667             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 668
 669             vfconv.i[0]     *= 8;
 670             vfconv.i[1]     *= 8;
 671
 672             /* REACTION-FIELD ELECTROSTATICS */
 673             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 674
 675             /* CUBIC SPLINE TABLE DISPERSION */
 676             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 677             F                = _fjsp_setzero_v2r8();
 678             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 679             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 680             H                = _fjsp_setzero_v2r8();
 681             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 682             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 683             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 684             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 685
 686             /* CUBIC SPLINE TABLE REPULSION */
 687             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 688             F                = _fjsp_setzero_v2r8();
 689             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 690             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 691             H                = _fjsp_setzero_v2r8();
 692             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 693             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 694             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 695             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 696             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 697
 698             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 699
 700             fscal            = _fjsp_add_v2r8(felec,fvdw);
 701
 702             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 703
 704             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 705
 706             /* Update vectorial force */
 707             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 708             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 709             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 710
 711             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 712
 713             }
 714
 715             /* Inner loop uses 60 flops */
 716         }
 717
 718         /* End of innermost loop */
 719
 720         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 721                                               f+i_coord_offset,fshift+i_shift_offset);
 722
 723         /* Increment number of inner iterations */
 724         inneriter                  += j_index_end - j_index_start;
 725
 726         /* Outer loop uses 7 flops */
 727     }
 728
 729     /* Increment number of outer iterations */
 730     outeriter        += nri;
 731
 732     /* Update outer/inner flops */
 733
 734     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*60);
 735 }