src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRFCut_VdwNone_GeomW4W4_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            None
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_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              vdwioffset1;
  80     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  81     int              vdwioffset2;
  82     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  83     int              vdwioffset3;
  84     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  85     int              vdwjidx1A,vdwjidx1B;
  86     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  87     int              vdwjidx2A,vdwjidx2B;
  88     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  89     int              vdwjidx3A,vdwjidx3B;
  90     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  91     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  92     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  93     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  94     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  95     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  96     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  97     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  98     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  99     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 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     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 122     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 123     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 124
 125     /* Setup water-specific parameters */
 126     inr              = nlist->iinr[0];
 127     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 128     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 129     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 130
 131     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 132     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 133     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 134     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 135     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 136     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 137     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 138     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 139     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 140     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 141     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 142     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 143
 144     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 145     rcutoff_scalar   = fr->rcoulomb;
 146     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 147     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 148
 149     /* Avoid stupid compiler warnings */
 150     jnrA = jnrB = 0;
 151     j_coord_offsetA = 0;
 152     j_coord_offsetB = 0;
 153
 154     outeriter        = 0;
 155     inneriter        = 0;
 156
 157     /* Start outer loop over neighborlists */
 158     for(iidx=0; iidx<nri; iidx++)
 159     {
 160         /* Load shift vector for this list */
 161         i_shift_offset   = DIM*shiftidx[iidx];
 162
 163         /* Load limits for loop over neighbors */
 164         j_index_start    = jindex[iidx];
 165         j_index_end      = jindex[iidx+1];
 166
 167         /* Get outer coordinate index */
 168         inr              = iinr[iidx];
 169         i_coord_offset   = DIM*inr;
 170
 171         /* Load i particle coords and add shift vector */
 172         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 173                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 174
 175         fix1             = _fjsp_setzero_v2r8();
 176         fiy1             = _fjsp_setzero_v2r8();
 177         fiz1             = _fjsp_setzero_v2r8();
 178         fix2             = _fjsp_setzero_v2r8();
 179         fiy2             = _fjsp_setzero_v2r8();
 180         fiz2             = _fjsp_setzero_v2r8();
 181         fix3             = _fjsp_setzero_v2r8();
 182         fiy3             = _fjsp_setzero_v2r8();
 183         fiz3             = _fjsp_setzero_v2r8();
 184
 185         /* Reset potential sums */
 186         velecsum         = _fjsp_setzero_v2r8();
 187
 188         /* Start inner kernel loop */
 189         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 190         {
 191
 192             /* Get j neighbor index, and coordinate index */
 193             jnrA             = jjnr[jidx];
 194             jnrB             = jjnr[jidx+1];
 195             j_coord_offsetA  = DIM*jnrA;
 196             j_coord_offsetB  = DIM*jnrB;
 197
 198             /* load j atom coordinates */
 199             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 200                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 201
 202             /* Calculate displacement vector */
 203             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 204             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 205             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 206             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 207             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 208             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 209             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 210             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 211             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 212             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 213             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 214             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 215             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 216             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 217             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 218             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 219             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 220             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 221             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 222             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 223             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 224             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 225             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 226             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 227             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 228             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 229             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 230
 231             /* Calculate squared distance and things based on it */
 232             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 233             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 234             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 235             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 236             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 237             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 238             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 239             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 240             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 241
 242             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 243             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 244             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 245             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 246             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 247             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 248             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 249             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 250             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 251
 252             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 253             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 254             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 255             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 256             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 257             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 258             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 259             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 260             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 261
 262             fjx1             = _fjsp_setzero_v2r8();
 263             fjy1             = _fjsp_setzero_v2r8();
 264             fjz1             = _fjsp_setzero_v2r8();
 265             fjx2             = _fjsp_setzero_v2r8();
 266             fjy2             = _fjsp_setzero_v2r8();
 267             fjz2             = _fjsp_setzero_v2r8();
 268             fjx3             = _fjsp_setzero_v2r8();
 269             fjy3             = _fjsp_setzero_v2r8();
 270             fjz3             = _fjsp_setzero_v2r8();
 271
 272             /**************************
 273              * CALCULATE INTERACTIONS *
 274              **************************/
 275
 276             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 277             {
 278
 279             /* REACTION-FIELD ELECTROSTATICS */
 280             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 281             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 282
 283             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 284
 285             /* Update potential sum for this i atom from the interaction with this j atom. */
 286             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 287             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 288
 289             fscal            = felec;
 290
 291             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 292
 293             /* Update vectorial force */
 294             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 295             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 296             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 297
 298             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 299             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 300             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 301
 302             }
 303
 304             /**************************
 305              * CALCULATE INTERACTIONS *
 306              **************************/
 307
 308             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 309             {
 310
 311             /* REACTION-FIELD ELECTROSTATICS */
 312             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 313             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 314
 315             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 316
 317             /* Update potential sum for this i atom from the interaction with this j atom. */
 318             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 319             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 320
 321             fscal            = felec;
 322
 323             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 324
 325             /* Update vectorial force */
 326             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 327             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 328             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 329
 330             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 331             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 332             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 333
 334             }
 335
 336             /**************************
 337              * CALCULATE INTERACTIONS *
 338              **************************/
 339
 340             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
 341             {
 342
 343             /* REACTION-FIELD ELECTROSTATICS */
 344             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
 345             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
 346
 347             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 351             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 352
 353             fscal            = felec;
 354
 355             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 356
 357             /* Update vectorial force */
 358             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 359             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 360             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 361
 362             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 363             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 364             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 365
 366             }
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 373             {
 374
 375             /* REACTION-FIELD ELECTROSTATICS */
 376             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
 377             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
 378
 379             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 380
 381             /* Update potential sum for this i atom from the interaction with this j atom. */
 382             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 383             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 384
 385             fscal            = felec;
 386
 387             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 388
 389             /* Update vectorial force */
 390             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 391             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 392             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 393
 394             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 395             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 396             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 397
 398             }
 399
 400             /**************************
 401              * CALCULATE INTERACTIONS *
 402              **************************/
 403
 404             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
 405             {
 406
 407             /* REACTION-FIELD ELECTROSTATICS */
 408             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
 409             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
 410
 411             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
 412
 413             /* Update potential sum for this i atom from the interaction with this j atom. */
 414             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 415             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 416
 417             fscal            = felec;
 418
 419             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 420
 421             /* Update vectorial force */
 422             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 423             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 424             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 425
 426             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 427             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 428             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 429
 430             }
 431
 432             /**************************
 433              * CALCULATE INTERACTIONS *
 434              **************************/
 435
 436             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
 437             {
 438
 439             /* REACTION-FIELD ELECTROSTATICS */
 440             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
 441             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
 442
 443             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
 444
 445             /* Update potential sum for this i atom from the interaction with this j atom. */
 446             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 447             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 448
 449             fscal            = felec;
 450
 451             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 452
 453             /* Update vectorial force */
 454             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 455             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 456             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 457
 458             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 459             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 460             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 461
 462             }
 463
 464             /**************************
 465              * CALCULATE INTERACTIONS *
 466              **************************/
 467
 468             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
 469             {
 470
 471             /* REACTION-FIELD ELECTROSTATICS */
 472             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
 473             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
 474
 475             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 479             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 484
 485             /* Update vectorial force */
 486             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 487             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 488             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 489
 490             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 491             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 492             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 493
 494             }
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
 501             {
 502
 503             /* REACTION-FIELD ELECTROSTATICS */
 504             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
 505             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
 506
 507             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
 508
 509             /* Update potential sum for this i atom from the interaction with this j atom. */
 510             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 511             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 512
 513             fscal            = felec;
 514
 515             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 516
 517             /* Update vectorial force */
 518             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 519             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 520             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 521
 522             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 523             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 524             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 525
 526             }
 527
 528             /**************************
 529              * CALCULATE INTERACTIONS *
 530              **************************/
 531
 532             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
 533             {
 534
 535             /* REACTION-FIELD ELECTROSTATICS */
 536             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
 537             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
 538
 539             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
 540
 541             /* Update potential sum for this i atom from the interaction with this j atom. */
 542             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 543             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 544
 545             fscal            = felec;
 546
 547             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 548
 549             /* Update vectorial force */
 550             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 551             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 552             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 553
 554             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 555             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 556             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 557
 558             }
 559
 560             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 561
 562             /* Inner loop uses 351 flops */
 563         }
 564
 565         if(jidx<j_index_end)
 566         {
 567
 568             jnrA             = jjnr[jidx];
 569             j_coord_offsetA  = DIM*jnrA;
 570
 571             /* load j atom coordinates */
 572             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
 573                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 574
 575             /* Calculate displacement vector */
 576             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 577             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 578             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 579             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 580             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 581             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 582             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 583             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 584             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 585             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 586             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 587             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 588             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 589             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 590             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 591             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 592             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 593             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 594             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 595             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 596             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 597             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 598             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 599             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 600             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 601             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 602             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 603
 604             /* Calculate squared distance and things based on it */
 605             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 606             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 607             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 608             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 609             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 610             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 611             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 612             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 613             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 614
 615             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 616             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 617             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 618             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 619             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 620             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 621             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 622             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 623             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 624
 625             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 626             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 627             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 628             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 629             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 630             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 631             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 632             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 633             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 634
 635             fjx1             = _fjsp_setzero_v2r8();
 636             fjy1             = _fjsp_setzero_v2r8();
 637             fjz1             = _fjsp_setzero_v2r8();
 638             fjx2             = _fjsp_setzero_v2r8();
 639             fjy2             = _fjsp_setzero_v2r8();
 640             fjz2             = _fjsp_setzero_v2r8();
 641             fjx3             = _fjsp_setzero_v2r8();
 642             fjy3             = _fjsp_setzero_v2r8();
 643             fjz3             = _fjsp_setzero_v2r8();
 644
 645             /**************************
 646              * CALCULATE INTERACTIONS *
 647              **************************/
 648
 649             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 650             {
 651
 652             /* REACTION-FIELD ELECTROSTATICS */
 653             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 654             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 655
 656             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 657
 658             /* Update potential sum for this i atom from the interaction with this j atom. */
 659             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 660             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 661             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 662
 663             fscal            = felec;
 664
 665             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 666
 667             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 668
 669             /* Update vectorial force */
 670             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 671             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 672             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 673
 674             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 675             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 676             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 677
 678             }
 679
 680             /**************************
 681              * CALCULATE INTERACTIONS *
 682              **************************/
 683
 684             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 685             {
 686
 687             /* REACTION-FIELD ELECTROSTATICS */
 688             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 689             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 690
 691             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 692
 693             /* Update potential sum for this i atom from the interaction with this j atom. */
 694             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 695             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 696             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 697
 698             fscal            = felec;
 699
 700             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 701
 702             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 703
 704             /* Update vectorial force */
 705             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 706             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 707             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 708
 709             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 710             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 711             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 712
 713             }
 714
 715             /**************************
 716              * CALCULATE INTERACTIONS *
 717              **************************/
 718
 719             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
 720             {
 721
 722             /* REACTION-FIELD ELECTROSTATICS */
 723             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
 724             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
 725
 726             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
 727
 728             /* Update potential sum for this i atom from the interaction with this j atom. */
 729             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 730             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 731             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 732
 733             fscal            = felec;
 734
 735             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 736
 737             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 738
 739             /* Update vectorial force */
 740             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 741             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 742             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 743
 744             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 745             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 746             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 747
 748             }
 749
 750             /**************************
 751              * CALCULATE INTERACTIONS *
 752              **************************/
 753
 754             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 755             {
 756
 757             /* REACTION-FIELD ELECTROSTATICS */
 758             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
 759             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
 760
 761             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 762
 763             /* Update potential sum for this i atom from the interaction with this j atom. */
 764             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 765             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 766             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 767
 768             fscal            = felec;
 769
 770             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 771
 772             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 773
 774             /* Update vectorial force */
 775             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 776             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 777             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 778
 779             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 780             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 781             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 782
 783             }
 784
 785             /**************************
 786              * CALCULATE INTERACTIONS *
 787              **************************/
 788
 789             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
 790             {
 791
 792             /* REACTION-FIELD ELECTROSTATICS */
 793             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
 794             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
 795
 796             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
 797
 798             /* Update potential sum for this i atom from the interaction with this j atom. */
 799             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 800             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 801             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 802
 803             fscal            = felec;
 804
 805             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 806
 807             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 808
 809             /* Update vectorial force */
 810             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 811             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 812             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 813
 814             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 815             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 816             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 817
 818             }
 819
 820             /**************************
 821              * CALCULATE INTERACTIONS *
 822              **************************/
 823
 824             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
 825             {
 826
 827             /* REACTION-FIELD ELECTROSTATICS */
 828             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
 829             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
 830
 831             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
 832
 833             /* Update potential sum for this i atom from the interaction with this j atom. */
 834             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 835             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 836             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 837
 838             fscal            = felec;
 839
 840             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 841
 842             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 843
 844             /* Update vectorial force */
 845             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 846             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 847             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 848
 849             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 850             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 851             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 852
 853             }
 854
 855             /**************************
 856              * CALCULATE INTERACTIONS *
 857              **************************/
 858
 859             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
 860             {
 861
 862             /* REACTION-FIELD ELECTROSTATICS */
 863             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
 864             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
 865
 866             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
 867
 868             /* Update potential sum for this i atom from the interaction with this j atom. */
 869             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 870             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 871             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 872
 873             fscal            = felec;
 874
 875             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 876
 877             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 878
 879             /* Update vectorial force */
 880             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 881             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 882             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 883
 884             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 885             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 886             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 887
 888             }
 889
 890             /**************************
 891              * CALCULATE INTERACTIONS *
 892              **************************/
 893
 894             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
 895             {
 896
 897             /* REACTION-FIELD ELECTROSTATICS */
 898             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
 899             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
 900
 901             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
 902
 903             /* Update potential sum for this i atom from the interaction with this j atom. */
 904             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 905             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 906             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 907
 908             fscal            = felec;
 909
 910             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 911
 912             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 913
 914             /* Update vectorial force */
 915             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 916             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 917             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 918
 919             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 920             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 921             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 922
 923             }
 924
 925             /**************************
 926              * CALCULATE INTERACTIONS *
 927              **************************/
 928
 929             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
 930             {
 931
 932             /* REACTION-FIELD ELECTROSTATICS */
 933             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
 934             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
 935
 936             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
 937
 938             /* Update potential sum for this i atom from the interaction with this j atom. */
 939             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 940             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 941             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 942
 943             fscal            = felec;
 944
 945             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 946
 947             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 948
 949             /* Update vectorial force */
 950             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 951             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 952             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 953
 954             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 955             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 956             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 957
 958             }
 959
 960             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 961
 962             /* Inner loop uses 351 flops */
 963         }
 964
 965         /* End of innermost loop */
 966
 967         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 968                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 969
 970         ggid                        = gid[iidx];
 971         /* Update potential energies */
 972         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 973
 974         /* Increment number of inner iterations */
 975         inneriter                  += j_index_end - j_index_start;
 976
 977         /* Outer loop uses 19 flops */
 978     }
 979
 980     /* Increment number of outer iterations */
 981     outeriter        += nri;
 982
 983     /* Update outer/inner flops */
 984
 985     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*351);
 986 }
 987 /*
 988  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
 989  * Electrostatics interaction: ReactionField
 990  * VdW interaction:            None
 991  * Geometry:                   Water4-Water4
 992  * Calculate force/pot:        Force
 993  */
 994 void
 995 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
 996                     (t_nblist                    * gmx_restrict       nlist,
 997                      rvec                        * gmx_restrict          xx,
 998                      rvec                        * gmx_restrict          ff,
 999                      t_forcerec                  * gmx_restrict          fr,
1000                      t_mdatoms                   * gmx_restrict     mdatoms,
1001                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1002                      t_nrnb                      * gmx_restrict        nrnb)
1003 {
1004     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1005      * just 0 for non-waters.
1006      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1007      * jnr indices corresponding to data put in the four positions in the SIMD register.
1008      */
1009     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1010     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1011     int              jnrA,jnrB;
1012     int              j_coord_offsetA,j_coord_offsetB;
1013     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1014     real             rcutoff_scalar;
1015     real             *shiftvec,*fshift,*x,*f;
1016     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1017     int              vdwioffset1;
1018     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1019     int              vdwioffset2;
1020     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1021     int              vdwioffset3;
1022     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1023     int              vdwjidx1A,vdwjidx1B;
1024     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1025     int              vdwjidx2A,vdwjidx2B;
1026     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1027     int              vdwjidx3A,vdwjidx3B;
1028     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1029     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1030     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1031     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1032     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1033     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1034     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1035     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1036     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1037     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1038     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1039     real             *charge;
1040     _fjsp_v2r8       itab_tmp;
1041     _fjsp_v2r8       dummy_mask,cutoff_mask;
1042     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1043     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1044     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1045
1046     x                = xx[0];
1047     f                = ff[0];
1048
1049     nri              = nlist->nri;
1050     iinr             = nlist->iinr;
1051     jindex           = nlist->jindex;
1052     jjnr             = nlist->jjnr;
1053     shiftidx         = nlist->shift;
1054     gid              = nlist->gid;
1055     shiftvec         = fr->shift_vec[0];
1056     fshift           = fr->fshift[0];
1057     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1058     charge           = mdatoms->chargeA;
1059     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1060     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1061     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1062
1063     /* Setup water-specific parameters */
1064     inr              = nlist->iinr[0];
1065     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1066     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1067     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1068
1069     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1070     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1071     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
1072     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1073     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1074     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1075     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1076     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1077     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1078     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1079     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1080     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1081
1082     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1083     rcutoff_scalar   = fr->rcoulomb;
1084     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1085     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
1086
1087     /* Avoid stupid compiler warnings */
1088     jnrA = jnrB = 0;
1089     j_coord_offsetA = 0;
1090     j_coord_offsetB = 0;
1091
1092     outeriter        = 0;
1093     inneriter        = 0;
1094
1095     /* Start outer loop over neighborlists */
1096     for(iidx=0; iidx<nri; iidx++)
1097     {
1098         /* Load shift vector for this list */
1099         i_shift_offset   = DIM*shiftidx[iidx];
1100
1101         /* Load limits for loop over neighbors */
1102         j_index_start    = jindex[iidx];
1103         j_index_end      = jindex[iidx+1];
1104
1105         /* Get outer coordinate index */
1106         inr              = iinr[iidx];
1107         i_coord_offset   = DIM*inr;
1108
1109         /* Load i particle coords and add shift vector */
1110         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1111                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1112
1113         fix1             = _fjsp_setzero_v2r8();
1114         fiy1             = _fjsp_setzero_v2r8();
1115         fiz1             = _fjsp_setzero_v2r8();
1116         fix2             = _fjsp_setzero_v2r8();
1117         fiy2             = _fjsp_setzero_v2r8();
1118         fiz2             = _fjsp_setzero_v2r8();
1119         fix3             = _fjsp_setzero_v2r8();
1120         fiy3             = _fjsp_setzero_v2r8();
1121         fiz3             = _fjsp_setzero_v2r8();
1122
1123         /* Start inner kernel loop */
1124         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1125         {
1126
1127             /* Get j neighbor index, and coordinate index */
1128             jnrA             = jjnr[jidx];
1129             jnrB             = jjnr[jidx+1];
1130             j_coord_offsetA  = DIM*jnrA;
1131             j_coord_offsetB  = DIM*jnrB;
1132
1133             /* load j atom coordinates */
1134             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1135                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1136
1137             /* Calculate displacement vector */
1138             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1139             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1140             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1141             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1142             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1143             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1144             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1145             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1146             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1147             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1148             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1149             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1150             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1151             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1152             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1153             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1154             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1155             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1156             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1157             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1158             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1159             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1160             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1161             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1162             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1163             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1164             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1165
1166             /* Calculate squared distance and things based on it */
1167             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1168             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1169             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1170             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1171             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1172             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1173             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1174             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1175             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1176
1177             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1178             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1179             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1180             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1181             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1182             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1183             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1184             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1185             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1186
1187             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1188             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1189             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1190             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1191             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1192             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1193             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1194             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1195             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1196
1197             fjx1             = _fjsp_setzero_v2r8();
1198             fjy1             = _fjsp_setzero_v2r8();
1199             fjz1             = _fjsp_setzero_v2r8();
1200             fjx2             = _fjsp_setzero_v2r8();
1201             fjy2             = _fjsp_setzero_v2r8();
1202             fjz2             = _fjsp_setzero_v2r8();
1203             fjx3             = _fjsp_setzero_v2r8();
1204             fjy3             = _fjsp_setzero_v2r8();
1205             fjz3             = _fjsp_setzero_v2r8();
1206
1207             /**************************
1208              * CALCULATE INTERACTIONS *
1209              **************************/
1210
1211             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1212             {
1213
1214             /* REACTION-FIELD ELECTROSTATICS */
1215             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1216
1217             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1218
1219             fscal            = felec;
1220
1221             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1222
1223             /* Update vectorial force */
1224             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1225             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1226             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1227
1228             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1229             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1230             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1231
1232             }
1233
1234             /**************************
1235              * CALCULATE INTERACTIONS *
1236              **************************/
1237
1238             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1239             {
1240
1241             /* REACTION-FIELD ELECTROSTATICS */
1242             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1243
1244             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1245
1246             fscal            = felec;
1247
1248             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1249
1250             /* Update vectorial force */
1251             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1252             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1253             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1254
1255             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1256             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1257             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1258
1259             }
1260
1261             /**************************
1262              * CALCULATE INTERACTIONS *
1263              **************************/
1264
1265             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1266             {
1267
1268             /* REACTION-FIELD ELECTROSTATICS */
1269             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1270
1271             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1272
1273             fscal            = felec;
1274
1275             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1276
1277             /* Update vectorial force */
1278             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1279             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1280             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1281
1282             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1283             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1284             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1285
1286             }
1287
1288             /**************************
1289              * CALCULATE INTERACTIONS *
1290              **************************/
1291
1292             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1293             {
1294
1295             /* REACTION-FIELD ELECTROSTATICS */
1296             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1297
1298             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1299
1300             fscal            = felec;
1301
1302             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1303
1304             /* Update vectorial force */
1305             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1306             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1307             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1308
1309             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1310             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1311             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1312
1313             }
1314
1315             /**************************
1316              * CALCULATE INTERACTIONS *
1317              **************************/
1318
1319             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1320             {
1321
1322             /* REACTION-FIELD ELECTROSTATICS */
1323             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1324
1325             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1326
1327             fscal            = felec;
1328
1329             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1330
1331             /* Update vectorial force */
1332             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1333             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1334             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1335
1336             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1337             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1338             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1339
1340             }
1341
1342             /**************************
1343              * CALCULATE INTERACTIONS *
1344              **************************/
1345
1346             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1347             {
1348
1349             /* REACTION-FIELD ELECTROSTATICS */
1350             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1351
1352             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1353
1354             fscal            = felec;
1355
1356             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1357
1358             /* Update vectorial force */
1359             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1360             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1361             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1362
1363             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1364             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1365             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1366
1367             }
1368
1369             /**************************
1370              * CALCULATE INTERACTIONS *
1371              **************************/
1372
1373             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1374             {
1375
1376             /* REACTION-FIELD ELECTROSTATICS */
1377             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1378
1379             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1380
1381             fscal            = felec;
1382
1383             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1384
1385             /* Update vectorial force */
1386             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1387             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1388             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1389
1390             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1391             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1392             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1393
1394             }
1395
1396             /**************************
1397              * CALCULATE INTERACTIONS *
1398              **************************/
1399
1400             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1401             {
1402
1403             /* REACTION-FIELD ELECTROSTATICS */
1404             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1405
1406             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1407
1408             fscal            = felec;
1409
1410             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1411
1412             /* Update vectorial force */
1413             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1414             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1415             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1416
1417             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1418             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1419             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1420
1421             }
1422
1423             /**************************
1424              * CALCULATE INTERACTIONS *
1425              **************************/
1426
1427             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1428             {
1429
1430             /* REACTION-FIELD ELECTROSTATICS */
1431             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1432
1433             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1434
1435             fscal            = felec;
1436
1437             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1438
1439             /* Update vectorial force */
1440             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1441             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1442             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1443
1444             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1445             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1446             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1447
1448             }
1449
1450             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1451
1452             /* Inner loop uses 297 flops */
1453         }
1454
1455         if(jidx<j_index_end)
1456         {
1457
1458             jnrA             = jjnr[jidx];
1459             j_coord_offsetA  = DIM*jnrA;
1460
1461             /* load j atom coordinates */
1462             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
1463                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1464
1465             /* Calculate displacement vector */
1466             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1467             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1468             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1469             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1470             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1471             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1472             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1473             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1474             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1475             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1476             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1477             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1478             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1479             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1480             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1481             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1482             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1483             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1484             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1485             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1486             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1487             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1488             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1489             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1490             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1491             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1492             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1493
1494             /* Calculate squared distance and things based on it */
1495             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1496             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1497             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1498             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1499             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1500             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1501             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1502             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1503             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1504
1505             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1506             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1507             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1508             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1509             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1510             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1511             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1512             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1513             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1514
1515             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1516             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1517             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1518             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1519             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1520             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1521             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1522             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1523             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1524
1525             fjx1             = _fjsp_setzero_v2r8();
1526             fjy1             = _fjsp_setzero_v2r8();
1527             fjz1             = _fjsp_setzero_v2r8();
1528             fjx2             = _fjsp_setzero_v2r8();
1529             fjy2             = _fjsp_setzero_v2r8();
1530             fjz2             = _fjsp_setzero_v2r8();
1531             fjx3             = _fjsp_setzero_v2r8();
1532             fjy3             = _fjsp_setzero_v2r8();
1533             fjz3             = _fjsp_setzero_v2r8();
1534
1535             /**************************
1536              * CALCULATE INTERACTIONS *
1537              **************************/
1538
1539             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1540             {
1541
1542             /* REACTION-FIELD ELECTROSTATICS */
1543             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1544
1545             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1546
1547             fscal            = felec;
1548
1549             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1550
1551             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1552
1553             /* Update vectorial force */
1554             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1555             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1556             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1557
1558             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1559             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1560             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1561
1562             }
1563
1564             /**************************
1565              * CALCULATE INTERACTIONS *
1566              **************************/
1567
1568             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1569             {
1570
1571             /* REACTION-FIELD ELECTROSTATICS */
1572             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1573
1574             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1575
1576             fscal            = felec;
1577
1578             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1579
1580             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1581
1582             /* Update vectorial force */
1583             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1584             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1585             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1586
1587             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1588             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1589             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1590
1591             }
1592
1593             /**************************
1594              * CALCULATE INTERACTIONS *
1595              **************************/
1596
1597             if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1598             {
1599
1600             /* REACTION-FIELD ELECTROSTATICS */
1601             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1602
1603             cutoff_mask      = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1604
1605             fscal            = felec;
1606
1607             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1608
1609             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1610
1611             /* Update vectorial force */
1612             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1613             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1614             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1615
1616             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1617             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1618             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1619
1620             }
1621
1622             /**************************
1623              * CALCULATE INTERACTIONS *
1624              **************************/
1625
1626             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1627             {
1628
1629             /* REACTION-FIELD ELECTROSTATICS */
1630             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1631
1632             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1633
1634             fscal            = felec;
1635
1636             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1637
1638             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1639
1640             /* Update vectorial force */
1641             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1642             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1643             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1644
1645             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1646             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1647             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1648
1649             }
1650
1651             /**************************
1652              * CALCULATE INTERACTIONS *
1653              **************************/
1654
1655             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1656             {
1657
1658             /* REACTION-FIELD ELECTROSTATICS */
1659             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1660
1661             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1662
1663             fscal            = felec;
1664
1665             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1666
1667             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1668
1669             /* Update vectorial force */
1670             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1671             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1672             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1673
1674             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1675             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1676             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1677
1678             }
1679
1680             /**************************
1681              * CALCULATE INTERACTIONS *
1682              **************************/
1683
1684             if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1685             {
1686
1687             /* REACTION-FIELD ELECTROSTATICS */
1688             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1689
1690             cutoff_mask      = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1691
1692             fscal            = felec;
1693
1694             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1695
1696             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1697
1698             /* Update vectorial force */
1699             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1700             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1701             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1702
1703             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1704             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1705             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1706
1707             }
1708
1709             /**************************
1710              * CALCULATE INTERACTIONS *
1711              **************************/
1712
1713             if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1714             {
1715
1716             /* REACTION-FIELD ELECTROSTATICS */
1717             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1718
1719             cutoff_mask      = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1720
1721             fscal            = felec;
1722
1723             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1724
1725             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1726
1727             /* Update vectorial force */
1728             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1729             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1730             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1731
1732             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1733             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1734             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1735
1736             }
1737
1738             /**************************
1739              * CALCULATE INTERACTIONS *
1740              **************************/
1741
1742             if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1743             {
1744
1745             /* REACTION-FIELD ELECTROSTATICS */
1746             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1747
1748             cutoff_mask      = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1749
1750             fscal            = felec;
1751
1752             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1753
1754             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1755
1756             /* Update vectorial force */
1757             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1758             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1759             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1760
1761             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1762             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1763             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1764
1765             }
1766
1767             /**************************
1768              * CALCULATE INTERACTIONS *
1769              **************************/
1770
1771             if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1772             {
1773
1774             /* REACTION-FIELD ELECTROSTATICS */
1775             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1776
1777             cutoff_mask      = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1778
1779             fscal            = felec;
1780
1781             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1782
1783             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1784
1785             /* Update vectorial force */
1786             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1787             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1788             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1789
1790             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1791             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1792             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1793
1794             }
1795
1796             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1797
1798             /* Inner loop uses 297 flops */
1799         }
1800
1801         /* End of innermost loop */
1802
1803         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1804                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1805
1806         /* Increment number of inner iterations */
1807         inneriter                  += j_index_end - j_index_start;
1808
1809         /* Outer loop uses 18 flops */
1810     }
1811
1812     /* Increment number of outer iterations */
1813     outeriter        += nri;
1814
1815     /* Update outer/inner flops */
1816
1817     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*297);
1818 }