src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCoul_VdwNone_GeomW3W3_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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwNone_GeomW3W3_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              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     int              vdwjidx1A,vdwjidx1B;
  88     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  89     int              vdwjidx2A,vdwjidx2B;
  90     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  91     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  93     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  94     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  96     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  97     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  99     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 100     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     _fjsp_v2r8       itab_tmp;
 103     _fjsp_v2r8       dummy_mask,cutoff_mask;
 104     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 105     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 106     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 107
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121
 122     /* Setup water-specific parameters */
 123     inr              = nlist->iinr[0];
 124     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 125     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 126     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 127
 128     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 129     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 130     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 131     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 132     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 133     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 134     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 135     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 136     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 137     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 138     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 139     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 140
 141     /* Avoid stupid compiler warnings */
 142     jnrA = jnrB = 0;
 143     j_coord_offsetA = 0;
 144     j_coord_offsetB = 0;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     /* Start outer loop over neighborlists */
 150     for(iidx=0; iidx<nri; iidx++)
 151     {
 152         /* Load shift vector for this list */
 153         i_shift_offset   = DIM*shiftidx[iidx];
 154
 155         /* Load limits for loop over neighbors */
 156         j_index_start    = jindex[iidx];
 157         j_index_end      = jindex[iidx+1];
 158
 159         /* Get outer coordinate index */
 160         inr              = iinr[iidx];
 161         i_coord_offset   = DIM*inr;
 162
 163         /* Load i particle coords and add shift vector */
 164         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 165                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 166
 167         fix0             = _fjsp_setzero_v2r8();
 168         fiy0             = _fjsp_setzero_v2r8();
 169         fiz0             = _fjsp_setzero_v2r8();
 170         fix1             = _fjsp_setzero_v2r8();
 171         fiy1             = _fjsp_setzero_v2r8();
 172         fiz1             = _fjsp_setzero_v2r8();
 173         fix2             = _fjsp_setzero_v2r8();
 174         fiy2             = _fjsp_setzero_v2r8();
 175         fiz2             = _fjsp_setzero_v2r8();
 176
 177         /* Reset potential sums */
 178         velecsum         = _fjsp_setzero_v2r8();
 179
 180         /* Start inner kernel loop */
 181         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 182         {
 183
 184             /* Get j neighbor index, and coordinate index */
 185             jnrA             = jjnr[jidx];
 186             jnrB             = jjnr[jidx+1];
 187             j_coord_offsetA  = DIM*jnrA;
 188             j_coord_offsetB  = DIM*jnrB;
 189
 190             /* load j atom coordinates */
 191             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 192                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 193
 194             /* Calculate displacement vector */
 195             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 196             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 197             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 198             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 199             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 200             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 201             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 202             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 203             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 204             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 205             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 206             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 207             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 208             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 209             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 210             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 211             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 212             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 213             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 214             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 215             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 216             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 217             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 218             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 219             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 220             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 221             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 222
 223             /* Calculate squared distance and things based on it */
 224             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 225             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 226             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 227             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 228             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 229             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 230             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 231             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 232             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 233
 234             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 235             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 236             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 237             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 238             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 239             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 240             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 241             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 242             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 243
 244             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 245             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 246             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 247             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 248             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 249             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 250             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 251             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 252             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 253
 254             fjx0             = _fjsp_setzero_v2r8();
 255             fjy0             = _fjsp_setzero_v2r8();
 256             fjz0             = _fjsp_setzero_v2r8();
 257             fjx1             = _fjsp_setzero_v2r8();
 258             fjy1             = _fjsp_setzero_v2r8();
 259             fjz1             = _fjsp_setzero_v2r8();
 260             fjx2             = _fjsp_setzero_v2r8();
 261             fjy2             = _fjsp_setzero_v2r8();
 262             fjz2             = _fjsp_setzero_v2r8();
 263
 264             /**************************
 265              * CALCULATE INTERACTIONS *
 266              **************************/
 267
 268             /* COULOMB ELECTROSTATICS */
 269             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 270             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 271
 272             /* Update potential sum for this i atom from the interaction with this j atom. */
 273             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 274
 275             fscal            = felec;
 276
 277             /* Update vectorial force */
 278             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 279             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 280             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 281
 282             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 283             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 284             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 285
 286             /**************************
 287              * CALCULATE INTERACTIONS *
 288              **************************/
 289
 290             /* COULOMB ELECTROSTATICS */
 291             velec            = _fjsp_mul_v2r8(qq01,rinv01);
 292             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
 293
 294             /* Update potential sum for this i atom from the interaction with this j atom. */
 295             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 296
 297             fscal            = felec;
 298
 299             /* Update vectorial force */
 300             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 301             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 302             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 303
 304             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 305             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 306             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             /* COULOMB ELECTROSTATICS */
 313             velec            = _fjsp_mul_v2r8(qq02,rinv02);
 314             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
 315
 316             /* Update potential sum for this i atom from the interaction with this j atom. */
 317             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 318
 319             fscal            = felec;
 320
 321             /* Update vectorial force */
 322             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 323             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 324             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 325
 326             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 327             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 328             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 329
 330             /**************************
 331              * CALCULATE INTERACTIONS *
 332              **************************/
 333
 334             /* COULOMB ELECTROSTATICS */
 335             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 336             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 337
 338             /* Update potential sum for this i atom from the interaction with this j atom. */
 339             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 340
 341             fscal            = felec;
 342
 343             /* Update vectorial force */
 344             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 345             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 346             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 347
 348             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 349             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 350             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             /* COULOMB ELECTROSTATICS */
 357             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 358             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 359
 360             /* Update potential sum for this i atom from the interaction with this j atom. */
 361             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365             /* Update vectorial force */
 366             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 367             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 368             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 369
 370             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 371             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 372             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             /* COULOMB ELECTROSTATICS */
 379             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 380             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 381
 382             /* Update potential sum for this i atom from the interaction with this j atom. */
 383             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 384
 385             fscal            = felec;
 386
 387             /* Update vectorial force */
 388             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 389             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 390             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 391
 392             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 393             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 394             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             /* COULOMB ELECTROSTATICS */
 401             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 402             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 403
 404             /* Update potential sum for this i atom from the interaction with this j atom. */
 405             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 406
 407             fscal            = felec;
 408
 409             /* Update vectorial force */
 410             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 411             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 412             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 413
 414             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 415             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 416             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             /* COULOMB ELECTROSTATICS */
 423             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 424             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 425
 426             /* Update potential sum for this i atom from the interaction with this j atom. */
 427             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 428
 429             fscal            = felec;
 430
 431             /* Update vectorial force */
 432             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 433             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 434             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 435
 436             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 437             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 438             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 439
 440             /**************************
 441              * CALCULATE INTERACTIONS *
 442              **************************/
 443
 444             /* COULOMB ELECTROSTATICS */
 445             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 446             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 447
 448             /* Update potential sum for this i atom from the interaction with this j atom. */
 449             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 450
 451             fscal            = felec;
 452
 453             /* Update vectorial force */
 454             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 455             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 456             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 457
 458             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 459             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 460             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 461
 462             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 463
 464             /* Inner loop uses 279 flops */
 465         }
 466
 467         if(jidx<j_index_end)
 468         {
 469
 470             jnrA             = jjnr[jidx];
 471             j_coord_offsetA  = DIM*jnrA;
 472
 473             /* load j atom coordinates */
 474             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 475                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 476
 477             /* Calculate displacement vector */
 478             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 479             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 480             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 481             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 482             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 483             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 484             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 485             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 486             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 487             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 488             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 489             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 490             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 491             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 492             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 493             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 494             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 495             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 496             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 497             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 498             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 499             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 500             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 501             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 502             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 503             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 504             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 505
 506             /* Calculate squared distance and things based on it */
 507             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 508             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 509             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 510             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 511             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 512             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 513             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 514             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 515             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 516
 517             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 518             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 519             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 520             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 521             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 522             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 523             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 524             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 525             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 526
 527             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 528             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 529             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 530             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 531             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 532             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 533             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 534             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 535             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 536
 537             fjx0             = _fjsp_setzero_v2r8();
 538             fjy0             = _fjsp_setzero_v2r8();
 539             fjz0             = _fjsp_setzero_v2r8();
 540             fjx1             = _fjsp_setzero_v2r8();
 541             fjy1             = _fjsp_setzero_v2r8();
 542             fjz1             = _fjsp_setzero_v2r8();
 543             fjx2             = _fjsp_setzero_v2r8();
 544             fjy2             = _fjsp_setzero_v2r8();
 545             fjz2             = _fjsp_setzero_v2r8();
 546
 547             /**************************
 548              * CALCULATE INTERACTIONS *
 549              **************************/
 550
 551             /* COULOMB ELECTROSTATICS */
 552             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 553             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 554
 555             /* Update potential sum for this i atom from the interaction with this j atom. */
 556             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 557             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 558
 559             fscal            = felec;
 560
 561             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 562
 563             /* Update vectorial force */
 564             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 565             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 566             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 567
 568             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 569             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 570             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 571
 572             /**************************
 573              * CALCULATE INTERACTIONS *
 574              **************************/
 575
 576             /* COULOMB ELECTROSTATICS */
 577             velec            = _fjsp_mul_v2r8(qq01,rinv01);
 578             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
 579
 580             /* Update potential sum for this i atom from the interaction with this j atom. */
 581             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 582             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 583
 584             fscal            = felec;
 585
 586             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 587
 588             /* Update vectorial force */
 589             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 590             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 591             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 592
 593             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 594             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 595             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 596
 597             /**************************
 598              * CALCULATE INTERACTIONS *
 599              **************************/
 600
 601             /* COULOMB ELECTROSTATICS */
 602             velec            = _fjsp_mul_v2r8(qq02,rinv02);
 603             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
 604
 605             /* Update potential sum for this i atom from the interaction with this j atom. */
 606             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 607             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 608
 609             fscal            = felec;
 610
 611             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 612
 613             /* Update vectorial force */
 614             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 615             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 616             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 617
 618             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 619             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 620             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 621
 622             /**************************
 623              * CALCULATE INTERACTIONS *
 624              **************************/
 625
 626             /* COULOMB ELECTROSTATICS */
 627             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 628             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 629
 630             /* Update potential sum for this i atom from the interaction with this j atom. */
 631             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 632             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 633
 634             fscal            = felec;
 635
 636             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 637
 638             /* Update vectorial force */
 639             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 640             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 641             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 642
 643             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 644             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 645             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 646
 647             /**************************
 648              * CALCULATE INTERACTIONS *
 649              **************************/
 650
 651             /* COULOMB ELECTROSTATICS */
 652             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 653             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 654
 655             /* Update potential sum for this i atom from the interaction with this j atom. */
 656             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 657             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 658
 659             fscal            = felec;
 660
 661             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 662
 663             /* Update vectorial force */
 664             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 665             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 666             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 667
 668             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 669             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 670             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 671
 672             /**************************
 673              * CALCULATE INTERACTIONS *
 674              **************************/
 675
 676             /* COULOMB ELECTROSTATICS */
 677             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 678             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 679
 680             /* Update potential sum for this i atom from the interaction with this j atom. */
 681             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 682             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 683
 684             fscal            = felec;
 685
 686             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 687
 688             /* Update vectorial force */
 689             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 690             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 691             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 692
 693             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 694             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 695             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 696
 697             /**************************
 698              * CALCULATE INTERACTIONS *
 699              **************************/
 700
 701             /* COULOMB ELECTROSTATICS */
 702             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 703             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 704
 705             /* Update potential sum for this i atom from the interaction with this j atom. */
 706             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 707             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 708
 709             fscal            = felec;
 710
 711             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 712
 713             /* Update vectorial force */
 714             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 715             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 716             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 717
 718             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 719             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 720             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 721
 722             /**************************
 723              * CALCULATE INTERACTIONS *
 724              **************************/
 725
 726             /* COULOMB ELECTROSTATICS */
 727             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 728             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 729
 730             /* Update potential sum for this i atom from the interaction with this j atom. */
 731             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 732             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 733
 734             fscal            = felec;
 735
 736             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 737
 738             /* Update vectorial force */
 739             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 740             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 741             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 742
 743             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 744             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 745             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 746
 747             /**************************
 748              * CALCULATE INTERACTIONS *
 749              **************************/
 750
 751             /* COULOMB ELECTROSTATICS */
 752             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 753             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 754
 755             /* Update potential sum for this i atom from the interaction with this j atom. */
 756             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 757             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 758
 759             fscal            = felec;
 760
 761             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 762
 763             /* Update vectorial force */
 764             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 765             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 766             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 767
 768             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 769             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 770             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 771
 772             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 773
 774             /* Inner loop uses 279 flops */
 775         }
 776
 777         /* End of innermost loop */
 778
 779         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 780                                               f+i_coord_offset,fshift+i_shift_offset);
 781
 782         ggid                        = gid[iidx];
 783         /* Update potential energies */
 784         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 785
 786         /* Increment number of inner iterations */
 787         inneriter                  += j_index_end - j_index_start;
 788
 789         /* Outer loop uses 19 flops */
 790     }
 791
 792     /* Increment number of outer iterations */
 793     outeriter        += nri;
 794
 795     /* Update outer/inner flops */
 796
 797     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*279);
 798 }
 799 /*
 800  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sparc64_hpc_ace_double
 801  * Electrostatics interaction: Coulomb
 802  * VdW interaction:            None
 803  * Geometry:                   Water3-Water3
 804  * Calculate force/pot:        Force
 805  */
 806 void
 807 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_sparc64_hpc_ace_double
 808                     (t_nblist                    * gmx_restrict       nlist,
 809                      rvec                        * gmx_restrict          xx,
 810                      rvec                        * gmx_restrict          ff,
 811                      t_forcerec                  * gmx_restrict          fr,
 812                      t_mdatoms                   * gmx_restrict     mdatoms,
 813                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 814                      t_nrnb                      * gmx_restrict        nrnb)
 815 {
 816     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 817      * just 0 for non-waters.
 818      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 819      * jnr indices corresponding to data put in the four positions in the SIMD register.
 820      */
 821     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 822     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 823     int              jnrA,jnrB;
 824     int              j_coord_offsetA,j_coord_offsetB;
 825     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 826     real             rcutoff_scalar;
 827     real             *shiftvec,*fshift,*x,*f;
 828     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 829     int              vdwioffset0;
 830     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 831     int              vdwioffset1;
 832     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 833     int              vdwioffset2;
 834     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 835     int              vdwjidx0A,vdwjidx0B;
 836     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 837     int              vdwjidx1A,vdwjidx1B;
 838     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 839     int              vdwjidx2A,vdwjidx2B;
 840     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 841     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 842     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 843     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 844     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 845     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 846     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 847     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 848     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 849     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 850     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 851     real             *charge;
 852     _fjsp_v2r8       itab_tmp;
 853     _fjsp_v2r8       dummy_mask,cutoff_mask;
 854     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 855     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 856     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 857
 858     x                = xx[0];
 859     f                = ff[0];
 860
 861     nri              = nlist->nri;
 862     iinr             = nlist->iinr;
 863     jindex           = nlist->jindex;
 864     jjnr             = nlist->jjnr;
 865     shiftidx         = nlist->shift;
 866     gid              = nlist->gid;
 867     shiftvec         = fr->shift_vec[0];
 868     fshift           = fr->fshift[0];
 869     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 870     charge           = mdatoms->chargeA;
 871
 872     /* Setup water-specific parameters */
 873     inr              = nlist->iinr[0];
 874     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 875     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 876     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 877
 878     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 879     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 880     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 881     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 882     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 883     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 884     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 885     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 886     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 887     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 888     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 889     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 890
 891     /* Avoid stupid compiler warnings */
 892     jnrA = jnrB = 0;
 893     j_coord_offsetA = 0;
 894     j_coord_offsetB = 0;
 895
 896     outeriter        = 0;
 897     inneriter        = 0;
 898
 899     /* Start outer loop over neighborlists */
 900     for(iidx=0; iidx<nri; iidx++)
 901     {
 902         /* Load shift vector for this list */
 903         i_shift_offset   = DIM*shiftidx[iidx];
 904
 905         /* Load limits for loop over neighbors */
 906         j_index_start    = jindex[iidx];
 907         j_index_end      = jindex[iidx+1];
 908
 909         /* Get outer coordinate index */
 910         inr              = iinr[iidx];
 911         i_coord_offset   = DIM*inr;
 912
 913         /* Load i particle coords and add shift vector */
 914         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 915                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 916
 917         fix0             = _fjsp_setzero_v2r8();
 918         fiy0             = _fjsp_setzero_v2r8();
 919         fiz0             = _fjsp_setzero_v2r8();
 920         fix1             = _fjsp_setzero_v2r8();
 921         fiy1             = _fjsp_setzero_v2r8();
 922         fiz1             = _fjsp_setzero_v2r8();
 923         fix2             = _fjsp_setzero_v2r8();
 924         fiy2             = _fjsp_setzero_v2r8();
 925         fiz2             = _fjsp_setzero_v2r8();
 926
 927         /* Start inner kernel loop */
 928         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 929         {
 930
 931             /* Get j neighbor index, and coordinate index */
 932             jnrA             = jjnr[jidx];
 933             jnrB             = jjnr[jidx+1];
 934             j_coord_offsetA  = DIM*jnrA;
 935             j_coord_offsetB  = DIM*jnrB;
 936
 937             /* load j atom coordinates */
 938             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 939                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 940
 941             /* Calculate displacement vector */
 942             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 943             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 944             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 945             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 946             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 947             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 948             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 949             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 950             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 951             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 952             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 953             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 954             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 955             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 956             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 957             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 958             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 959             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 960             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 961             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 962             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 963             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 964             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 965             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 966             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 967             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 968             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 969
 970             /* Calculate squared distance and things based on it */
 971             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 972             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 973             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 974             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 975             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 976             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 977             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 978             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 979             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 980
 981             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 982             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 983             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 984             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 985             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 986             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 987             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 988             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 989             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 990
 991             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 992             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 993             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 994             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 995             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 996             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 997             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 998             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 999             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1000
1001             fjx0             = _fjsp_setzero_v2r8();
1002             fjy0             = _fjsp_setzero_v2r8();
1003             fjz0             = _fjsp_setzero_v2r8();
1004             fjx1             = _fjsp_setzero_v2r8();
1005             fjy1             = _fjsp_setzero_v2r8();
1006             fjz1             = _fjsp_setzero_v2r8();
1007             fjx2             = _fjsp_setzero_v2r8();
1008             fjy2             = _fjsp_setzero_v2r8();
1009             fjz2             = _fjsp_setzero_v2r8();
1010
1011             /**************************
1012              * CALCULATE INTERACTIONS *
1013              **************************/
1014
1015             /* COULOMB ELECTROSTATICS */
1016             velec            = _fjsp_mul_v2r8(qq00,rinv00);
1017             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
1018
1019             fscal            = felec;
1020
1021             /* Update vectorial force */
1022             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1023             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1024             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1025
1026             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1027             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1028             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             /* COULOMB ELECTROSTATICS */
1035             velec            = _fjsp_mul_v2r8(qq01,rinv01);
1036             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
1037
1038             fscal            = felec;
1039
1040             /* Update vectorial force */
1041             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1042             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1043             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1044
1045             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1046             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1047             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             /* COULOMB ELECTROSTATICS */
1054             velec            = _fjsp_mul_v2r8(qq02,rinv02);
1055             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
1056
1057             fscal            = felec;
1058
1059             /* Update vectorial force */
1060             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1061             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1062             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1063
1064             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1065             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1066             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1067
1068             /**************************
1069              * CALCULATE INTERACTIONS *
1070              **************************/
1071
1072             /* COULOMB ELECTROSTATICS */
1073             velec            = _fjsp_mul_v2r8(qq10,rinv10);
1074             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
1075
1076             fscal            = felec;
1077
1078             /* Update vectorial force */
1079             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1080             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1081             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1082
1083             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1084             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1085             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1086
1087             /**************************
1088              * CALCULATE INTERACTIONS *
1089              **************************/
1090
1091             /* COULOMB ELECTROSTATICS */
1092             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1093             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1094
1095             fscal            = felec;
1096
1097             /* Update vectorial force */
1098             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1099             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1100             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1101
1102             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1103             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1104             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1105
1106             /**************************
1107              * CALCULATE INTERACTIONS *
1108              **************************/
1109
1110             /* COULOMB ELECTROSTATICS */
1111             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1112             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1113
1114             fscal            = felec;
1115
1116             /* Update vectorial force */
1117             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1118             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1119             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1120
1121             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1122             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1123             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1124
1125             /**************************
1126              * CALCULATE INTERACTIONS *
1127              **************************/
1128
1129             /* COULOMB ELECTROSTATICS */
1130             velec            = _fjsp_mul_v2r8(qq20,rinv20);
1131             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
1132
1133             fscal            = felec;
1134
1135             /* Update vectorial force */
1136             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1137             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1138             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1139
1140             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1141             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1142             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1143
1144             /**************************
1145              * CALCULATE INTERACTIONS *
1146              **************************/
1147
1148             /* COULOMB ELECTROSTATICS */
1149             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1150             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1151
1152             fscal            = felec;
1153
1154             /* Update vectorial force */
1155             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1156             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1157             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1158
1159             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1160             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1161             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1162
1163             /**************************
1164              * CALCULATE INTERACTIONS *
1165              **************************/
1166
1167             /* COULOMB ELECTROSTATICS */
1168             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1169             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1170
1171             fscal            = felec;
1172
1173             /* Update vectorial force */
1174             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1175             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1176             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1177
1178             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1179             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1180             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1181
1182             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1183
1184             /* Inner loop uses 270 flops */
1185         }
1186
1187         if(jidx<j_index_end)
1188         {
1189
1190             jnrA             = jjnr[jidx];
1191             j_coord_offsetA  = DIM*jnrA;
1192
1193             /* load j atom coordinates */
1194             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1195                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1196
1197             /* Calculate displacement vector */
1198             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1199             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1200             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1201             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1202             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1203             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1204             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1205             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1206             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1207             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1208             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1209             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1210             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1211             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1212             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1213             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1214             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1215             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1216             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1217             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1218             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1219             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1220             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1221             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1222             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1223             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1224             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1225
1226             /* Calculate squared distance and things based on it */
1227             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1228             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1229             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1230             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1231             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1232             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1233             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1234             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1235             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1236
1237             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1238             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1239             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1240             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1241             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1242             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1243             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1244             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1245             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1246
1247             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1248             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1249             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1250             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1251             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1252             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1253             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1254             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1255             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1256
1257             fjx0             = _fjsp_setzero_v2r8();
1258             fjy0             = _fjsp_setzero_v2r8();
1259             fjz0             = _fjsp_setzero_v2r8();
1260             fjx1             = _fjsp_setzero_v2r8();
1261             fjy1             = _fjsp_setzero_v2r8();
1262             fjz1             = _fjsp_setzero_v2r8();
1263             fjx2             = _fjsp_setzero_v2r8();
1264             fjy2             = _fjsp_setzero_v2r8();
1265             fjz2             = _fjsp_setzero_v2r8();
1266
1267             /**************************
1268              * CALCULATE INTERACTIONS *
1269              **************************/
1270
1271             /* COULOMB ELECTROSTATICS */
1272             velec            = _fjsp_mul_v2r8(qq00,rinv00);
1273             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
1274
1275             fscal            = felec;
1276
1277             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1278
1279             /* Update vectorial force */
1280             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1281             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1282             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1283
1284             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1285             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1286             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1287
1288             /**************************
1289              * CALCULATE INTERACTIONS *
1290              **************************/
1291
1292             /* COULOMB ELECTROSTATICS */
1293             velec            = _fjsp_mul_v2r8(qq01,rinv01);
1294             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
1295
1296             fscal            = felec;
1297
1298             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1299
1300             /* Update vectorial force */
1301             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1302             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1303             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1304
1305             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1306             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1307             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1308
1309             /**************************
1310              * CALCULATE INTERACTIONS *
1311              **************************/
1312
1313             /* COULOMB ELECTROSTATICS */
1314             velec            = _fjsp_mul_v2r8(qq02,rinv02);
1315             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
1316
1317             fscal            = felec;
1318
1319             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1320
1321             /* Update vectorial force */
1322             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1323             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1324             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1325
1326             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1327             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1328             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1329
1330             /**************************
1331              * CALCULATE INTERACTIONS *
1332              **************************/
1333
1334             /* COULOMB ELECTROSTATICS */
1335             velec            = _fjsp_mul_v2r8(qq10,rinv10);
1336             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
1337
1338             fscal            = felec;
1339
1340             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1341
1342             /* Update vectorial force */
1343             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1344             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1345             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1346
1347             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1348             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1349             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1350
1351             /**************************
1352              * CALCULATE INTERACTIONS *
1353              **************************/
1354
1355             /* COULOMB ELECTROSTATICS */
1356             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1357             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1358
1359             fscal            = felec;
1360
1361             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1362
1363             /* Update vectorial force */
1364             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1365             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1366             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1367
1368             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1369             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1370             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1371
1372             /**************************
1373              * CALCULATE INTERACTIONS *
1374              **************************/
1375
1376             /* COULOMB ELECTROSTATICS */
1377             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1378             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1379
1380             fscal            = felec;
1381
1382             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1383
1384             /* Update vectorial force */
1385             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1386             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1387             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1388
1389             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1390             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1391             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1392
1393             /**************************
1394              * CALCULATE INTERACTIONS *
1395              **************************/
1396
1397             /* COULOMB ELECTROSTATICS */
1398             velec            = _fjsp_mul_v2r8(qq20,rinv20);
1399             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
1400
1401             fscal            = felec;
1402
1403             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1404
1405             /* Update vectorial force */
1406             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1407             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1408             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1409
1410             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1411             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1412             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1413
1414             /**************************
1415              * CALCULATE INTERACTIONS *
1416              **************************/
1417
1418             /* COULOMB ELECTROSTATICS */
1419             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1420             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1421
1422             fscal            = felec;
1423
1424             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1425
1426             /* Update vectorial force */
1427             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1428             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1429             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1430
1431             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1432             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1433             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1434
1435             /**************************
1436              * CALCULATE INTERACTIONS *
1437              **************************/
1438
1439             /* COULOMB ELECTROSTATICS */
1440             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1441             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1442
1443             fscal            = felec;
1444
1445             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1446
1447             /* Update vectorial force */
1448             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1449             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1450             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1451
1452             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1453             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1454             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1455
1456             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1457
1458             /* Inner loop uses 270 flops */
1459         }
1460
1461         /* End of innermost loop */
1462
1463         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1464                                               f+i_coord_offset,fshift+i_shift_offset);
1465
1466         /* Increment number of inner iterations */
1467         inneriter                  += j_index_end - j_index_start;
1468
1469         /* Outer loop uses 18 flops */
1470     }
1471
1472     /* Increment number of outer iterations */
1473     outeriter        += nri;
1474
1475     /* Update outer/inner flops */
1476
1477     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);
1478 }