src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSh_VdwNone_GeomW3P1_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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  17  * Lesser General Public License for more details.
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  20  * License along with GROMACS; if not, see
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3P1_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            None
  55  * Geometry:                   Water3-Particle
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_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              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  90     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  91     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  92     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  93     real             *charge;
  94     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  95     real             *ewtab;
  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
 116     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 117     ewtab            = fr->ic->tabq_coul_FDV0;
 118     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 119     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 120
 121     /* Setup water-specific parameters */
 122     inr              = nlist->iinr[0];
 123     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 124     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 125     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 126
 127     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 128     rcutoff_scalar   = fr->rcoulomb;
 129     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 130     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 131
 132     /* Avoid stupid compiler warnings */
 133     jnrA = jnrB = 0;
 134     j_coord_offsetA = 0;
 135     j_coord_offsetB = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     /* Start outer loop over neighborlists */
 141     for(iidx=0; iidx<nri; iidx++)
 142     {
 143         /* Load shift vector for this list */
 144         i_shift_offset   = DIM*shiftidx[iidx];
 145
 146         /* Load limits for loop over neighbors */
 147         j_index_start    = jindex[iidx];
 148         j_index_end      = jindex[iidx+1];
 149
 150         /* Get outer coordinate index */
 151         inr              = iinr[iidx];
 152         i_coord_offset   = DIM*inr;
 153
 154         /* Load i particle coords and add shift vector */
 155         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 156                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 157
 158         fix0             = _fjsp_setzero_v2r8();
 159         fiy0             = _fjsp_setzero_v2r8();
 160         fiz0             = _fjsp_setzero_v2r8();
 161         fix1             = _fjsp_setzero_v2r8();
 162         fiy1             = _fjsp_setzero_v2r8();
 163         fiz1             = _fjsp_setzero_v2r8();
 164         fix2             = _fjsp_setzero_v2r8();
 165         fiy2             = _fjsp_setzero_v2r8();
 166         fiz2             = _fjsp_setzero_v2r8();
 167
 168         /* Reset potential sums */
 169         velecsum         = _fjsp_setzero_v2r8();
 170
 171         /* Start inner kernel loop */
 172         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 173         {
 174
 175             /* Get j neighbor index, and coordinate index */
 176             jnrA             = jjnr[jidx];
 177             jnrB             = jjnr[jidx+1];
 178             j_coord_offsetA  = DIM*jnrA;
 179             j_coord_offsetB  = DIM*jnrB;
 180
 181             /* load j atom coordinates */
 182             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 183                                               &jx0,&jy0,&jz0);
 184
 185             /* Calculate displacement vector */
 186             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 187             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 188             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 189             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 190             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 191             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 192             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 193             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 194             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 195
 196             /* Calculate squared distance and things based on it */
 197             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 198             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 199             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 200
 201             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 202             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 203             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 204
 205             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 206             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 207             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 208
 209             /* Load parameters for j particles */
 210             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 211
 212             fjx0             = _fjsp_setzero_v2r8();
 213             fjy0             = _fjsp_setzero_v2r8();
 214             fjz0             = _fjsp_setzero_v2r8();
 215
 216             /**************************
 217              * CALCULATE INTERACTIONS *
 218              **************************/
 219
 220             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 221             {
 222
 223             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 224
 225             /* Compute parameters for interactions between i and j atoms */
 226             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 227
 228             /* EWALD ELECTROSTATICS */
 229
 230             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 231             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 232             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 233             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 234             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 235
 236             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 237             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 238             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 239             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 240             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 241             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 242             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 243             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 244             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 245             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 246
 247             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 248
 249             /* Update potential sum for this i atom from the interaction with this j atom. */
 250             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 251             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 252
 253             fscal            = felec;
 254
 255             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 256
 257             /* Update vectorial force */
 258             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 259             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 260             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 261
 262             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 263             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 264             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 265
 266             }
 267
 268             /**************************
 269              * CALCULATE INTERACTIONS *
 270              **************************/
 271
 272             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 273             {
 274
 275             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 276
 277             /* Compute parameters for interactions between i and j atoms */
 278             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 279
 280             /* EWALD ELECTROSTATICS */
 281
 282             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 283             ewrt             = _fjsp_mul_v2r8(r10,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_load_v2r8( ewtab + 4*ewconv.i[1] );
 290             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 291             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 292             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 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(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 297             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 298
 299             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 300
 301             /* Update potential sum for this i atom from the interaction with this j atom. */
 302             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 303             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 304
 305             fscal            = felec;
 306
 307             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 308
 309             /* Update vectorial force */
 310             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 311             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 312             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 313
 314             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 315             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 316             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 317
 318             }
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 325             {
 326
 327             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 328
 329             /* Compute parameters for interactions between i and j atoms */
 330             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 331
 332             /* EWALD ELECTROSTATICS */
 333
 334             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 335             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 336             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 337             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 338             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 339
 340             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 341             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 342             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 343             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 344             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 345             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 346             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 347             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 348             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 349             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 350
 351             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 352
 353             /* Update potential sum for this i atom from the interaction with this j atom. */
 354             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 355             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 356
 357             fscal            = felec;
 358
 359             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 360
 361             /* Update vectorial force */
 362             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 363             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 364             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 365
 366             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 367             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 368             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 369
 370             }
 371
 372             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 373
 374             /* Inner loop uses 150 flops */
 375         }
 376
 377         if(jidx<j_index_end)
 378         {
 379
 380             jnrA             = jjnr[jidx];
 381             j_coord_offsetA  = DIM*jnrA;
 382
 383             /* load j atom coordinates */
 384             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 385                                               &jx0,&jy0,&jz0);
 386
 387             /* Calculate displacement vector */
 388             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 389             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 390             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 391             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 392             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 393             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 394             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 395             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 396             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 397
 398             /* Calculate squared distance and things based on it */
 399             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 400             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 401             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 402
 403             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 404             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 405             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 406
 407             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 408             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 409             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 410
 411             /* Load parameters for j particles */
 412             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 413
 414             fjx0             = _fjsp_setzero_v2r8();
 415             fjy0             = _fjsp_setzero_v2r8();
 416             fjz0             = _fjsp_setzero_v2r8();
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 423             {
 424
 425             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 426
 427             /* Compute parameters for interactions between i and j atoms */
 428             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 429
 430             /* EWALD ELECTROSTATICS */
 431
 432             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 433             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 434             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 435             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 436             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 437
 438             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 439             ewtabD           = _fjsp_setzero_v2r8();
 440             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 441             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 442             ewtabFn          = _fjsp_setzero_v2r8();
 443             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 444             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 445             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 446             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 447             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 448
 449             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 450
 451             /* Update potential sum for this i atom from the interaction with this j atom. */
 452             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 453             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 454             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 455
 456             fscal            = felec;
 457
 458             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 459
 460             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 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             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 468             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 469             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 470
 471             }
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 478             {
 479
 480             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 481
 482             /* Compute parameters for interactions between i and j atoms */
 483             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 484
 485             /* EWALD ELECTROSTATICS */
 486
 487             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 488             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 489             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 490             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 491             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 492
 493             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 494             ewtabD           = _fjsp_setzero_v2r8();
 495             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 496             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 497             ewtabFn          = _fjsp_setzero_v2r8();
 498             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 499             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 500             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 501             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 502             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 503
 504             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 505
 506             /* Update potential sum for this i atom from the interaction with this j atom. */
 507             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 508             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 509             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 510
 511             fscal            = felec;
 512
 513             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 514
 515             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 516
 517             /* Update vectorial force */
 518             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 519             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 520             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 521
 522             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 523             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 524             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 525
 526             }
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 533             {
 534
 535             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 536
 537             /* Compute parameters for interactions between i and j atoms */
 538             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 539
 540             /* EWALD ELECTROSTATICS */
 541
 542             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 543             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 544             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 545             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 546             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 547
 548             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 549             ewtabD           = _fjsp_setzero_v2r8();
 550             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 551             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 552             ewtabFn          = _fjsp_setzero_v2r8();
 553             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 554             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 555             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 556             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 557             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 558
 559             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 560
 561             /* Update potential sum for this i atom from the interaction with this j atom. */
 562             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 563             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 564             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 565
 566             fscal            = felec;
 567
 568             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 569
 570             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 571
 572             /* Update vectorial force */
 573             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 574             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 575             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 576
 577             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 578             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 579             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 580
 581             }
 582
 583             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
 584
 585             /* Inner loop uses 150 flops */
 586         }
 587
 588         /* End of innermost loop */
 589
 590         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 591                                               f+i_coord_offset,fshift+i_shift_offset);
 592
 593         ggid                        = gid[iidx];
 594         /* Update potential energies */
 595         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 596
 597         /* Increment number of inner iterations */
 598         inneriter                  += j_index_end - j_index_start;
 599
 600         /* Outer loop uses 19 flops */
 601     }
 602
 603     /* Increment number of outer iterations */
 604     outeriter        += nri;
 605
 606     /* Update outer/inner flops */
 607
 608     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*150);
 609 }
 610 /*
 611  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 612  * Electrostatics interaction: Ewald
 613  * VdW interaction:            None
 614  * Geometry:                   Water3-Particle
 615  * Calculate force/pot:        Force
 616  */
 617 void
 618 nb_kernel_ElecEwSh_VdwNone_GeomW3P1_F_sparc64_hpc_ace_double
 619                     (t_nblist                    * gmx_restrict       nlist,
 620                      rvec                        * gmx_restrict          xx,
 621                      rvec                        * gmx_restrict          ff,
 622                      t_forcerec                  * gmx_restrict          fr,
 623                      t_mdatoms                   * gmx_restrict     mdatoms,
 624                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 625                      t_nrnb                      * gmx_restrict        nrnb)
 626 {
 627     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 628      * just 0 for non-waters.
 629      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 630      * jnr indices corresponding to data put in the four positions in the SIMD register.
 631      */
 632     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 633     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 634     int              jnrA,jnrB;
 635     int              j_coord_offsetA,j_coord_offsetB;
 636     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 637     real             rcutoff_scalar;
 638     real             *shiftvec,*fshift,*x,*f;
 639     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 640     int              vdwioffset0;
 641     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 642     int              vdwioffset1;
 643     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 644     int              vdwioffset2;
 645     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 646     int              vdwjidx0A,vdwjidx0B;
 647     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 648     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 649     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 650     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 651     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 652     real             *charge;
 653     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 654     real             *ewtab;
 655     _fjsp_v2r8       itab_tmp;
 656     _fjsp_v2r8       dummy_mask,cutoff_mask;
 657     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 658     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 659     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 660
 661     x                = xx[0];
 662     f                = ff[0];
 663
 664     nri              = nlist->nri;
 665     iinr             = nlist->iinr;
 666     jindex           = nlist->jindex;
 667     jjnr             = nlist->jjnr;
 668     shiftidx         = nlist->shift;
 669     gid              = nlist->gid;
 670     shiftvec         = fr->shift_vec[0];
 671     fshift           = fr->fshift[0];
 672     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 673     charge           = mdatoms->chargeA;
 674
 675     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 676     ewtab            = fr->ic->tabq_coul_F;
 677     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 678     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 679
 680     /* Setup water-specific parameters */
 681     inr              = nlist->iinr[0];
 682     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 683     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 684     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 685
 686     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 687     rcutoff_scalar   = fr->rcoulomb;
 688     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 689     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 690
 691     /* Avoid stupid compiler warnings */
 692     jnrA = jnrB = 0;
 693     j_coord_offsetA = 0;
 694     j_coord_offsetB = 0;
 695
 696     outeriter        = 0;
 697     inneriter        = 0;
 698
 699     /* Start outer loop over neighborlists */
 700     for(iidx=0; iidx<nri; iidx++)
 701     {
 702         /* Load shift vector for this list */
 703         i_shift_offset   = DIM*shiftidx[iidx];
 704
 705         /* Load limits for loop over neighbors */
 706         j_index_start    = jindex[iidx];
 707         j_index_end      = jindex[iidx+1];
 708
 709         /* Get outer coordinate index */
 710         inr              = iinr[iidx];
 711         i_coord_offset   = DIM*inr;
 712
 713         /* Load i particle coords and add shift vector */
 714         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 715                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 716
 717         fix0             = _fjsp_setzero_v2r8();
 718         fiy0             = _fjsp_setzero_v2r8();
 719         fiz0             = _fjsp_setzero_v2r8();
 720         fix1             = _fjsp_setzero_v2r8();
 721         fiy1             = _fjsp_setzero_v2r8();
 722         fiz1             = _fjsp_setzero_v2r8();
 723         fix2             = _fjsp_setzero_v2r8();
 724         fiy2             = _fjsp_setzero_v2r8();
 725         fiz2             = _fjsp_setzero_v2r8();
 726
 727         /* Start inner kernel loop */
 728         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 729         {
 730
 731             /* Get j neighbor index, and coordinate index */
 732             jnrA             = jjnr[jidx];
 733             jnrB             = jjnr[jidx+1];
 734             j_coord_offsetA  = DIM*jnrA;
 735             j_coord_offsetB  = DIM*jnrB;
 736
 737             /* load j atom coordinates */
 738             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 739                                               &jx0,&jy0,&jz0);
 740
 741             /* Calculate displacement vector */
 742             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 743             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 744             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 745             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 746             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 747             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 748             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 749             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 750             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 751
 752             /* Calculate squared distance and things based on it */
 753             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 754             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 755             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 756
 757             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 758             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 759             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 760
 761             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 762             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 763             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 764
 765             /* Load parameters for j particles */
 766             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 767
 768             fjx0             = _fjsp_setzero_v2r8();
 769             fjy0             = _fjsp_setzero_v2r8();
 770             fjz0             = _fjsp_setzero_v2r8();
 771
 772             /**************************
 773              * CALCULATE INTERACTIONS *
 774              **************************/
 775
 776             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 777             {
 778
 779             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 780
 781             /* Compute parameters for interactions between i and j atoms */
 782             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 783
 784             /* EWALD ELECTROSTATICS */
 785
 786             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 787             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 788             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 789             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 790             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 791
 792             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 793                                          &ewtabF,&ewtabFn);
 794             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 795             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 796
 797             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 798
 799             fscal            = felec;
 800
 801             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 802
 803             /* Update vectorial force */
 804             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 805             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 806             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 807
 808             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 809             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 810             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 811
 812             }
 813
 814             /**************************
 815              * CALCULATE INTERACTIONS *
 816              **************************/
 817
 818             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 819             {
 820
 821             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 822
 823             /* Compute parameters for interactions between i and j atoms */
 824             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 825
 826             /* EWALD ELECTROSTATICS */
 827
 828             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 829             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 830             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 831             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 832             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 833
 834             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 835                                          &ewtabF,&ewtabFn);
 836             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 837             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 838
 839             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 840
 841             fscal            = felec;
 842
 843             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 844
 845             /* Update vectorial force */
 846             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 847             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 848             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 849
 850             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 851             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 852             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 853
 854             }
 855
 856             /**************************
 857              * CALCULATE INTERACTIONS *
 858              **************************/
 859
 860             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 861             {
 862
 863             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 864
 865             /* Compute parameters for interactions between i and j atoms */
 866             qq20             = _fjsp_mul_v2r8(iq2,jq0);
 867
 868             /* EWALD ELECTROSTATICS */
 869
 870             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 871             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 872             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 873             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 874             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 875
 876             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 877                                          &ewtabF,&ewtabFn);
 878             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 879             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 880
 881             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 882
 883             fscal            = felec;
 884
 885             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 886
 887             /* Update vectorial force */
 888             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 889             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 890             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 891
 892             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 893             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 894             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 895
 896             }
 897
 898             gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
 899
 900             /* Inner loop uses 129 flops */
 901         }
 902
 903         if(jidx<j_index_end)
 904         {
 905
 906             jnrA             = jjnr[jidx];
 907             j_coord_offsetA  = DIM*jnrA;
 908
 909             /* load j atom coordinates */
 910             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 911                                               &jx0,&jy0,&jz0);
 912
 913             /* Calculate displacement vector */
 914             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 915             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 916             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 917             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 918             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 919             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 920             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 921             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 922             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 923
 924             /* Calculate squared distance and things based on it */
 925             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 926             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 927             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 928
 929             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 930             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 931             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 932
 933             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 934             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 935             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 936
 937             /* Load parameters for j particles */
 938             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 939
 940             fjx0             = _fjsp_setzero_v2r8();
 941             fjy0             = _fjsp_setzero_v2r8();
 942             fjz0             = _fjsp_setzero_v2r8();
 943
 944             /**************************
 945              * CALCULATE INTERACTIONS *
 946              **************************/
 947
 948             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 949             {
 950
 951             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 952
 953             /* Compute parameters for interactions between i and j atoms */
 954             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 955
 956             /* EWALD ELECTROSTATICS */
 957
 958             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 959             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 960             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 961             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 962             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 963
 964             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 965             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 966             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 967
 968             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 969
 970             fscal            = felec;
 971
 972             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 973
 974             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 975
 976             /* Update vectorial force */
 977             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 978             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 979             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 980
 981             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 982             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 983             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 984
 985             }
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 992             {
 993
 994             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 995
 996             /* Compute parameters for interactions between i and j atoms */
 997             qq10             = _fjsp_mul_v2r8(iq1,jq0);
 998
 999             /* EWALD ELECTROSTATICS */
1000
1001             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1002             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1003             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1004             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1005             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1006
1007             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1008             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1009             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1010
1011             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1012
1013             fscal            = felec;
1014
1015             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1016
1017             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1018
1019             /* Update vectorial force */
1020             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1021             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1022             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1023
1024             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1025             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1026             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1027
1028             }
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1035             {
1036
1037             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1038
1039             /* Compute parameters for interactions between i and j atoms */
1040             qq20             = _fjsp_mul_v2r8(iq2,jq0);
1041
1042             /* EWALD ELECTROSTATICS */
1043
1044             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1045             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1046             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1047             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1048             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1049
1050             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1051             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1052             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1053
1054             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1055
1056             fscal            = felec;
1057
1058             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1059
1060             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1061
1062             /* Update vectorial force */
1063             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1064             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1065             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1066
1067             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1068             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1069             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1070
1071             }
1072
1073             gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1074
1075             /* Inner loop uses 129 flops */
1076         }
1077
1078         /* End of innermost loop */
1079
1080         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1081                                               f+i_coord_offset,fshift+i_shift_offset);
1082
1083         /* Increment number of inner iterations */
1084         inneriter                  += j_index_end - j_index_start;
1085
1086         /* Outer loop uses 18 flops */
1087     }
1088
1089     /* Increment number of outer iterations */
1090     outeriter        += nri;
1091
1092     /* Update outer/inner flops */
1093
1094     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*129);
1095 }