src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRF_VdwLJ_GeomW4W4_sparc64_hpc_ace_double.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water4-Water4
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct 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              vdwioffset3;
  86     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     int              vdwjidx3A,vdwjidx3B;
  94     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  95     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  97     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  98     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  99     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 100     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 101     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 102     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 103     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 104     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 105     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 106     real             *charge;
 107     int              nvdwtype;
 108     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 109     int              *vdwtype;
 110     real             *vdwparam;
 111     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 112     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 113     _fjsp_v2r8       itab_tmp;
 114     _fjsp_v2r8       dummy_mask,cutoff_mask;
 115     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 116     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 117     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 118
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 131     charge           = mdatoms->chargeA;
 132     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 133     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 134     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     /* Setup water-specific parameters */
 140     inr              = nlist->iinr[0];
 141     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 142     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 143     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 144     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 145
 146     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 147     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 148     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 149     vdwjidx0A        = 2*vdwtype[inr+0];
 150     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 151     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 152     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 153     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 154     qq13             = _fjsp_mul_v2r8(iq1,jq3);
 155     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 156     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 157     qq23             = _fjsp_mul_v2r8(iq2,jq3);
 158     qq31             = _fjsp_mul_v2r8(iq3,jq1);
 159     qq32             = _fjsp_mul_v2r8(iq3,jq2);
 160     qq33             = _fjsp_mul_v2r8(iq3,jq3);
 161
 162     /* Avoid stupid compiler warnings */
 163     jnrA = jnrB = 0;
 164     j_coord_offsetA = 0;
 165     j_coord_offsetB = 0;
 166
 167     outeriter        = 0;
 168     inneriter        = 0;
 169
 170     /* Start outer loop over neighborlists */
 171     for(iidx=0; iidx<nri; iidx++)
 172     {
 173         /* Load shift vector for this list */
 174         i_shift_offset   = DIM*shiftidx[iidx];
 175
 176         /* Load limits for loop over neighbors */
 177         j_index_start    = jindex[iidx];
 178         j_index_end      = jindex[iidx+1];
 179
 180         /* Get outer coordinate index */
 181         inr              = iinr[iidx];
 182         i_coord_offset   = DIM*inr;
 183
 184         /* Load i particle coords and add shift vector */
 185         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 186                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 187
 188         fix0             = _fjsp_setzero_v2r8();
 189         fiy0             = _fjsp_setzero_v2r8();
 190         fiz0             = _fjsp_setzero_v2r8();
 191         fix1             = _fjsp_setzero_v2r8();
 192         fiy1             = _fjsp_setzero_v2r8();
 193         fiz1             = _fjsp_setzero_v2r8();
 194         fix2             = _fjsp_setzero_v2r8();
 195         fiy2             = _fjsp_setzero_v2r8();
 196         fiz2             = _fjsp_setzero_v2r8();
 197         fix3             = _fjsp_setzero_v2r8();
 198         fiy3             = _fjsp_setzero_v2r8();
 199         fiz3             = _fjsp_setzero_v2r8();
 200
 201         /* Reset potential sums */
 202         velecsum         = _fjsp_setzero_v2r8();
 203         vvdwsum          = _fjsp_setzero_v2r8();
 204
 205         /* Start inner kernel loop */
 206         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 207         {
 208
 209             /* Get j neighbor index, and coordinate index */
 210             jnrA             = jjnr[jidx];
 211             jnrB             = jjnr[jidx+1];
 212             j_coord_offsetA  = DIM*jnrA;
 213             j_coord_offsetB  = DIM*jnrB;
 214
 215             /* load j atom coordinates */
 216             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 217                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 218                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 219
 220             /* Calculate displacement vector */
 221             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 222             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 223             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 224             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 225             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 226             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 227             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 228             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 229             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 230             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 231             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 232             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 233             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 234             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 235             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 236             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 237             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 238             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 239             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 240             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 241             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 242             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 243             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 244             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 245             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 246             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 247             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 248             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 249             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 250             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 251
 252             /* Calculate squared distance and things based on it */
 253             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 254             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 255             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 256             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 257             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 258             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 259             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 260             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 261             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 262             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 263
 264             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 265             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 266             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 267             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 268             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 269             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 270             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 271             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 272             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 273
 274             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 275             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 276             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 277             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 278             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 279             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 280             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 281             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 282             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 283             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 284
 285             fjx0             = _fjsp_setzero_v2r8();
 286             fjy0             = _fjsp_setzero_v2r8();
 287             fjz0             = _fjsp_setzero_v2r8();
 288             fjx1             = _fjsp_setzero_v2r8();
 289             fjy1             = _fjsp_setzero_v2r8();
 290             fjz1             = _fjsp_setzero_v2r8();
 291             fjx2             = _fjsp_setzero_v2r8();
 292             fjy2             = _fjsp_setzero_v2r8();
 293             fjz2             = _fjsp_setzero_v2r8();
 294             fjx3             = _fjsp_setzero_v2r8();
 295             fjy3             = _fjsp_setzero_v2r8();
 296             fjz3             = _fjsp_setzero_v2r8();
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             /* LENNARD-JONES DISPERSION/REPULSION */
 303
 304             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 305             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 306             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 307             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 308             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 309
 310             /* Update potential sum for this i atom from the interaction with this j atom. */
 311             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 312
 313             fscal            = fvdw;
 314
 315             /* Update vectorial force */
 316             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 317             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 318             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 319
 320             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 321             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 322             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             /* REACTION-FIELD ELECTROSTATICS */
 329             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 330             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 331
 332             /* Update potential sum for this i atom from the interaction with this j atom. */
 333             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 334
 335             fscal            = felec;
 336
 337             /* Update vectorial force */
 338             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 339             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 340             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 341
 342             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 343             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 344             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 345
 346             /**************************
 347              * CALCULATE INTERACTIONS *
 348              **************************/
 349
 350             /* REACTION-FIELD ELECTROSTATICS */
 351             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 352             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 353
 354             /* Update potential sum for this i atom from the interaction with this j atom. */
 355             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 356
 357             fscal            = felec;
 358
 359             /* Update vectorial force */
 360             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 361             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 362             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 363
 364             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 365             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 366             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             /* REACTION-FIELD ELECTROSTATICS */
 373             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
 374             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
 375
 376             /* Update potential sum for this i atom from the interaction with this j atom. */
 377             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 378
 379             fscal            = felec;
 380
 381             /* Update vectorial force */
 382             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 383             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 384             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 385
 386             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 387             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 388             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 389
 390             /**************************
 391              * CALCULATE INTERACTIONS *
 392              **************************/
 393
 394             /* REACTION-FIELD ELECTROSTATICS */
 395             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
 396             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 400
 401             fscal            = felec;
 402
 403             /* Update vectorial force */
 404             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 405             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 406             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 407
 408             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 409             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 410             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             /* REACTION-FIELD ELECTROSTATICS */
 417             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
 418             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 422
 423             fscal            = felec;
 424
 425             /* Update vectorial force */
 426             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 427             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 428             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 429
 430             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 431             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 432             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             /* REACTION-FIELD ELECTROSTATICS */
 439             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
 440             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
 441
 442             /* Update potential sum for this i atom from the interaction with this j atom. */
 443             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 444
 445             fscal            = felec;
 446
 447             /* Update vectorial force */
 448             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 449             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 450             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 451
 452             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 453             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 454             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             /* REACTION-FIELD ELECTROSTATICS */
 461             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
 462             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
 463
 464             /* Update potential sum for this i atom from the interaction with this j atom. */
 465             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 466
 467             fscal            = felec;
 468
 469             /* Update vectorial force */
 470             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 471             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 472             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 473
 474             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 475             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 476             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 477
 478             /**************************
 479              * CALCULATE INTERACTIONS *
 480              **************************/
 481
 482             /* REACTION-FIELD ELECTROSTATICS */
 483             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
 484             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
 485
 486             /* Update potential sum for this i atom from the interaction with this j atom. */
 487             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 488
 489             fscal            = felec;
 490
 491             /* Update vectorial force */
 492             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 493             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 494             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 495
 496             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 497             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 498             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             /* REACTION-FIELD ELECTROSTATICS */
 505             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
 506             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 510
 511             fscal            = felec;
 512
 513             /* Update vectorial force */
 514             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 515             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 516             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 517
 518             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 519             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 520             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 521
 522             gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 523
 524             /* Inner loop uses 353 flops */
 525         }
 526
 527         if(jidx<j_index_end)
 528         {
 529
 530             jnrA             = jjnr[jidx];
 531             j_coord_offsetA  = DIM*jnrA;
 532
 533             /* load j atom coordinates */
 534             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 535                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 536                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 537
 538             /* Calculate displacement vector */
 539             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 540             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 541             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 542             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 543             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 544             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 545             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 546             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 547             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 548             dx13             = _fjsp_sub_v2r8(ix1,jx3);
 549             dy13             = _fjsp_sub_v2r8(iy1,jy3);
 550             dz13             = _fjsp_sub_v2r8(iz1,jz3);
 551             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 552             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 553             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 554             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 555             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 556             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 557             dx23             = _fjsp_sub_v2r8(ix2,jx3);
 558             dy23             = _fjsp_sub_v2r8(iy2,jy3);
 559             dz23             = _fjsp_sub_v2r8(iz2,jz3);
 560             dx31             = _fjsp_sub_v2r8(ix3,jx1);
 561             dy31             = _fjsp_sub_v2r8(iy3,jy1);
 562             dz31             = _fjsp_sub_v2r8(iz3,jz1);
 563             dx32             = _fjsp_sub_v2r8(ix3,jx2);
 564             dy32             = _fjsp_sub_v2r8(iy3,jy2);
 565             dz32             = _fjsp_sub_v2r8(iz3,jz2);
 566             dx33             = _fjsp_sub_v2r8(ix3,jx3);
 567             dy33             = _fjsp_sub_v2r8(iy3,jy3);
 568             dz33             = _fjsp_sub_v2r8(iz3,jz3);
 569
 570             /* Calculate squared distance and things based on it */
 571             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 572             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 573             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 574             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
 575             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 576             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 577             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
 578             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
 579             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
 580             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
 581
 582             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 583             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 584             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
 585             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 586             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 587             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
 588             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
 589             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
 590             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
 591
 592             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
 593             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 594             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 595             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
 596             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 597             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 598             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
 599             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
 600             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
 601             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
 602
 603             fjx0             = _fjsp_setzero_v2r8();
 604             fjy0             = _fjsp_setzero_v2r8();
 605             fjz0             = _fjsp_setzero_v2r8();
 606             fjx1             = _fjsp_setzero_v2r8();
 607             fjy1             = _fjsp_setzero_v2r8();
 608             fjz1             = _fjsp_setzero_v2r8();
 609             fjx2             = _fjsp_setzero_v2r8();
 610             fjy2             = _fjsp_setzero_v2r8();
 611             fjz2             = _fjsp_setzero_v2r8();
 612             fjx3             = _fjsp_setzero_v2r8();
 613             fjy3             = _fjsp_setzero_v2r8();
 614             fjz3             = _fjsp_setzero_v2r8();
 615
 616             /**************************
 617              * CALCULATE INTERACTIONS *
 618              **************************/
 619
 620             /* LENNARD-JONES DISPERSION/REPULSION */
 621
 622             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 623             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 624             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 625             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 626             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 627
 628             /* Update potential sum for this i atom from the interaction with this j atom. */
 629             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 630             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 631
 632             fscal            = fvdw;
 633
 634             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 635
 636             /* Update vectorial force */
 637             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 638             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 639             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 640
 641             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 642             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 643             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 644
 645             /**************************
 646              * CALCULATE INTERACTIONS *
 647              **************************/
 648
 649             /* REACTION-FIELD ELECTROSTATICS */
 650             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 651             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 652
 653             /* Update potential sum for this i atom from the interaction with this j atom. */
 654             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 655             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 656
 657             fscal            = felec;
 658
 659             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 660
 661             /* Update vectorial force */
 662             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 663             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 664             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 665
 666             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 667             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 668             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 669
 670             /**************************
 671              * CALCULATE INTERACTIONS *
 672              **************************/
 673
 674             /* REACTION-FIELD ELECTROSTATICS */
 675             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 676             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 677
 678             /* Update potential sum for this i atom from the interaction with this j atom. */
 679             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 680             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 681
 682             fscal            = felec;
 683
 684             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 685
 686             /* Update vectorial force */
 687             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 688             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 689             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 690
 691             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 692             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 693             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 694
 695             /**************************
 696              * CALCULATE INTERACTIONS *
 697              **************************/
 698
 699             /* REACTION-FIELD ELECTROSTATICS */
 700             velec            = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
 701             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
 702
 703             /* Update potential sum for this i atom from the interaction with this j atom. */
 704             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 705             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 706
 707             fscal            = felec;
 708
 709             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 710
 711             /* Update vectorial force */
 712             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
 713             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
 714             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
 715
 716             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
 717             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
 718             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
 719
 720             /**************************
 721              * CALCULATE INTERACTIONS *
 722              **************************/
 723
 724             /* REACTION-FIELD ELECTROSTATICS */
 725             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
 726             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
 727
 728             /* Update potential sum for this i atom from the interaction with this j atom. */
 729             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 730             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 731
 732             fscal            = felec;
 733
 734             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 735
 736             /* Update vectorial force */
 737             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 738             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 739             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 740
 741             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 742             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 743             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 744
 745             /**************************
 746              * CALCULATE INTERACTIONS *
 747              **************************/
 748
 749             /* REACTION-FIELD ELECTROSTATICS */
 750             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
 751             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
 752
 753             /* Update potential sum for this i atom from the interaction with this j atom. */
 754             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 755             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 756
 757             fscal            = felec;
 758
 759             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 760
 761             /* Update vectorial force */
 762             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 763             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 764             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 765
 766             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 767             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 768             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 769
 770             /**************************
 771              * CALCULATE INTERACTIONS *
 772              **************************/
 773
 774             /* REACTION-FIELD ELECTROSTATICS */
 775             velec            = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
 776             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
 777
 778             /* Update potential sum for this i atom from the interaction with this j atom. */
 779             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 780             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 781
 782             fscal            = felec;
 783
 784             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 785
 786             /* Update vectorial force */
 787             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
 788             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
 789             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
 790
 791             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
 792             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
 793             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
 794
 795             /**************************
 796              * CALCULATE INTERACTIONS *
 797              **************************/
 798
 799             /* REACTION-FIELD ELECTROSTATICS */
 800             velec            = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
 801             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
 802
 803             /* Update potential sum for this i atom from the interaction with this j atom. */
 804             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 805             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 806
 807             fscal            = felec;
 808
 809             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 810
 811             /* Update vectorial force */
 812             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
 813             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
 814             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
 815
 816             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
 817             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
 818             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
 819
 820             /**************************
 821              * CALCULATE INTERACTIONS *
 822              **************************/
 823
 824             /* REACTION-FIELD ELECTROSTATICS */
 825             velec            = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
 826             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
 827
 828             /* Update potential sum for this i atom from the interaction with this j atom. */
 829             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 830             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 831
 832             fscal            = felec;
 833
 834             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 835
 836             /* Update vectorial force */
 837             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
 838             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
 839             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
 840
 841             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
 842             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
 843             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
 844
 845             /**************************
 846              * CALCULATE INTERACTIONS *
 847              **************************/
 848
 849             /* REACTION-FIELD ELECTROSTATICS */
 850             velec            = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
 851             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
 852
 853             /* Update potential sum for this i atom from the interaction with this j atom. */
 854             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 855             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 856
 857             fscal            = felec;
 858
 859             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 860
 861             /* Update vectorial force */
 862             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
 863             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
 864             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
 865
 866             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
 867             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
 868             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
 869
 870             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 871
 872             /* Inner loop uses 353 flops */
 873         }
 874
 875         /* End of innermost loop */
 876
 877         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 878                                               f+i_coord_offset,fshift+i_shift_offset);
 879
 880         ggid                        = gid[iidx];
 881         /* Update potential energies */
 882         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 883         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 884
 885         /* Increment number of inner iterations */
 886         inneriter                  += j_index_end - j_index_start;
 887
 888         /* Outer loop uses 26 flops */
 889     }
 890
 891     /* Increment number of outer iterations */
 892     outeriter        += nri;
 893
 894     /* Update outer/inner flops */
 895
 896     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*353);
 897 }
 898 /*
 899  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
 900  * Electrostatics interaction: ReactionField
 901  * VdW interaction:            LennardJones
 902  * Geometry:                   Water4-Water4
 903  * Calculate force/pot:        Force
 904  */
 905 void
 906 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_sparc64_hpc_ace_double
 907                     (t_nblist                    * gmx_restrict       nlist,
 908                      rvec                        * gmx_restrict          xx,
 909                      rvec                        * gmx_restrict          ff,
 910                      struct t_forcerec           * gmx_restrict          fr,
 911                      t_mdatoms                   * gmx_restrict     mdatoms,
 912                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 913                      t_nrnb                      * gmx_restrict        nrnb)
 914 {
 915     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 916      * just 0 for non-waters.
 917      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 918      * jnr indices corresponding to data put in the four positions in the SIMD register.
 919      */
 920     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 921     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 922     int              jnrA,jnrB;
 923     int              j_coord_offsetA,j_coord_offsetB;
 924     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 925     real             rcutoff_scalar;
 926     real             *shiftvec,*fshift,*x,*f;
 927     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 928     int              vdwioffset0;
 929     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 930     int              vdwioffset1;
 931     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 932     int              vdwioffset2;
 933     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 934     int              vdwioffset3;
 935     _fjsp_v2r8       ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 936     int              vdwjidx0A,vdwjidx0B;
 937     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 938     int              vdwjidx1A,vdwjidx1B;
 939     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 940     int              vdwjidx2A,vdwjidx2B;
 941     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 942     int              vdwjidx3A,vdwjidx3B;
 943     _fjsp_v2r8       jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 944     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 945     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 946     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 947     _fjsp_v2r8       dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 948     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 949     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 950     _fjsp_v2r8       dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 951     _fjsp_v2r8       dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 952     _fjsp_v2r8       dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 953     _fjsp_v2r8       dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 954     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 955     real             *charge;
 956     int              nvdwtype;
 957     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 958     int              *vdwtype;
 959     real             *vdwparam;
 960     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 961     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 962     _fjsp_v2r8       itab_tmp;
 963     _fjsp_v2r8       dummy_mask,cutoff_mask;
 964     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 965     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 966     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 967
 968     x                = xx[0];
 969     f                = ff[0];
 970
 971     nri              = nlist->nri;
 972     iinr             = nlist->iinr;
 973     jindex           = nlist->jindex;
 974     jjnr             = nlist->jjnr;
 975     shiftidx         = nlist->shift;
 976     gid              = nlist->gid;
 977     shiftvec         = fr->shift_vec[0];
 978     fshift           = fr->fshift[0];
 979     facel            = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
 980     charge           = mdatoms->chargeA;
 981     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 982     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 983     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 984     nvdwtype         = fr->ntype;
 985     vdwparam         = fr->nbfp;
 986     vdwtype          = mdatoms->typeA;
 987
 988     /* Setup water-specific parameters */
 989     inr              = nlist->iinr[0];
 990     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 991     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 992     iq3              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
 993     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 994
 995     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 996     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 997     jq3              = gmx_fjsp_set1_v2r8(charge[inr+3]);
 998     vdwjidx0A        = 2*vdwtype[inr+0];
 999     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1000     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1001     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1002     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1003     qq13             = _fjsp_mul_v2r8(iq1,jq3);
1004     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1005     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1006     qq23             = _fjsp_mul_v2r8(iq2,jq3);
1007     qq31             = _fjsp_mul_v2r8(iq3,jq1);
1008     qq32             = _fjsp_mul_v2r8(iq3,jq2);
1009     qq33             = _fjsp_mul_v2r8(iq3,jq3);
1010
1011     /* Avoid stupid compiler warnings */
1012     jnrA = jnrB = 0;
1013     j_coord_offsetA = 0;
1014     j_coord_offsetB = 0;
1015
1016     outeriter        = 0;
1017     inneriter        = 0;
1018
1019     /* Start outer loop over neighborlists */
1020     for(iidx=0; iidx<nri; iidx++)
1021     {
1022         /* Load shift vector for this list */
1023         i_shift_offset   = DIM*shiftidx[iidx];
1024
1025         /* Load limits for loop over neighbors */
1026         j_index_start    = jindex[iidx];
1027         j_index_end      = jindex[iidx+1];
1028
1029         /* Get outer coordinate index */
1030         inr              = iinr[iidx];
1031         i_coord_offset   = DIM*inr;
1032
1033         /* Load i particle coords and add shift vector */
1034         gmx_fjsp_load_shift_and_4rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1035                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1036
1037         fix0             = _fjsp_setzero_v2r8();
1038         fiy0             = _fjsp_setzero_v2r8();
1039         fiz0             = _fjsp_setzero_v2r8();
1040         fix1             = _fjsp_setzero_v2r8();
1041         fiy1             = _fjsp_setzero_v2r8();
1042         fiz1             = _fjsp_setzero_v2r8();
1043         fix2             = _fjsp_setzero_v2r8();
1044         fiy2             = _fjsp_setzero_v2r8();
1045         fiz2             = _fjsp_setzero_v2r8();
1046         fix3             = _fjsp_setzero_v2r8();
1047         fiy3             = _fjsp_setzero_v2r8();
1048         fiz3             = _fjsp_setzero_v2r8();
1049
1050         /* Start inner kernel loop */
1051         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1052         {
1053
1054             /* Get j neighbor index, and coordinate index */
1055             jnrA             = jjnr[jidx];
1056             jnrB             = jjnr[jidx+1];
1057             j_coord_offsetA  = DIM*jnrA;
1058             j_coord_offsetB  = DIM*jnrB;
1059
1060             /* load j atom coordinates */
1061             gmx_fjsp_load_4rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1062                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1063                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1064
1065             /* Calculate displacement vector */
1066             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1067             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1068             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1069             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1070             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1071             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1072             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1073             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1074             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1075             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1076             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1077             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1078             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1079             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1080             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1081             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1082             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1083             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1084             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1085             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1086             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1087             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1088             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1089             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1090             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1091             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1092             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1093             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1094             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1095             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1096
1097             /* Calculate squared distance and things based on it */
1098             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1099             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1100             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1101             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1102             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1103             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1104             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1105             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1106             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1107             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1108
1109             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1110             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1111             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1112             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1113             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1114             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1115             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1116             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1117             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1118
1119             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1120             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1121             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1122             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1123             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1124             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1125             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1126             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1127             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1128             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1129
1130             fjx0             = _fjsp_setzero_v2r8();
1131             fjy0             = _fjsp_setzero_v2r8();
1132             fjz0             = _fjsp_setzero_v2r8();
1133             fjx1             = _fjsp_setzero_v2r8();
1134             fjy1             = _fjsp_setzero_v2r8();
1135             fjz1             = _fjsp_setzero_v2r8();
1136             fjx2             = _fjsp_setzero_v2r8();
1137             fjy2             = _fjsp_setzero_v2r8();
1138             fjz2             = _fjsp_setzero_v2r8();
1139             fjx3             = _fjsp_setzero_v2r8();
1140             fjy3             = _fjsp_setzero_v2r8();
1141             fjz3             = _fjsp_setzero_v2r8();
1142
1143             /**************************
1144              * CALCULATE INTERACTIONS *
1145              **************************/
1146
1147             /* LENNARD-JONES DISPERSION/REPULSION */
1148
1149             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1150             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1151
1152             fscal            = fvdw;
1153
1154             /* Update vectorial force */
1155             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1156             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1157             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1158
1159             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1160             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1161             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1162
1163             /**************************
1164              * CALCULATE INTERACTIONS *
1165              **************************/
1166
1167             /* REACTION-FIELD ELECTROSTATICS */
1168             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1169
1170             fscal            = felec;
1171
1172             /* Update vectorial force */
1173             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1174             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1175             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1176
1177             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1178             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1179             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1180
1181             /**************************
1182              * CALCULATE INTERACTIONS *
1183              **************************/
1184
1185             /* REACTION-FIELD ELECTROSTATICS */
1186             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1187
1188             fscal            = felec;
1189
1190             /* Update vectorial force */
1191             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1192             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1193             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1194
1195             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1196             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1197             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1198
1199             /**************************
1200              * CALCULATE INTERACTIONS *
1201              **************************/
1202
1203             /* REACTION-FIELD ELECTROSTATICS */
1204             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1205
1206             fscal            = felec;
1207
1208             /* Update vectorial force */
1209             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1210             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1211             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1212
1213             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1214             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1215             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1216
1217             /**************************
1218              * CALCULATE INTERACTIONS *
1219              **************************/
1220
1221             /* REACTION-FIELD ELECTROSTATICS */
1222             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1223
1224             fscal            = felec;
1225
1226             /* Update vectorial force */
1227             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1228             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1229             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1230
1231             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1232             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1233             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1234
1235             /**************************
1236              * CALCULATE INTERACTIONS *
1237              **************************/
1238
1239             /* REACTION-FIELD ELECTROSTATICS */
1240             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1241
1242             fscal            = felec;
1243
1244             /* Update vectorial force */
1245             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1246             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1247             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1248
1249             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1250             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1251             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1252
1253             /**************************
1254              * CALCULATE INTERACTIONS *
1255              **************************/
1256
1257             /* REACTION-FIELD ELECTROSTATICS */
1258             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1259
1260             fscal            = felec;
1261
1262             /* Update vectorial force */
1263             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1264             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1265             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1266
1267             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1268             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1269             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1270
1271             /**************************
1272              * CALCULATE INTERACTIONS *
1273              **************************/
1274
1275             /* REACTION-FIELD ELECTROSTATICS */
1276             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1277
1278             fscal            = felec;
1279
1280             /* Update vectorial force */
1281             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1282             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1283             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1284
1285             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1286             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1287             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1288
1289             /**************************
1290              * CALCULATE INTERACTIONS *
1291              **************************/
1292
1293             /* REACTION-FIELD ELECTROSTATICS */
1294             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1295
1296             fscal            = felec;
1297
1298             /* Update vectorial force */
1299             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1300             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1301             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1302
1303             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1304             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1305             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1306
1307             /**************************
1308              * CALCULATE INTERACTIONS *
1309              **************************/
1310
1311             /* REACTION-FIELD ELECTROSTATICS */
1312             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1313
1314             fscal            = felec;
1315
1316             /* Update vectorial force */
1317             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1318             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1319             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1320
1321             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1322             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1323             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1324
1325             gmx_fjsp_decrement_4rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1326
1327             /* Inner loop uses 303 flops */
1328         }
1329
1330         if(jidx<j_index_end)
1331         {
1332
1333             jnrA             = jjnr[jidx];
1334             j_coord_offsetA  = DIM*jnrA;
1335
1336             /* load j atom coordinates */
1337             gmx_fjsp_load_4rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1338                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1339                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1340
1341             /* Calculate displacement vector */
1342             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1343             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1344             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1345             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1346             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1347             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1348             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1349             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1350             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1351             dx13             = _fjsp_sub_v2r8(ix1,jx3);
1352             dy13             = _fjsp_sub_v2r8(iy1,jy3);
1353             dz13             = _fjsp_sub_v2r8(iz1,jz3);
1354             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1355             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1356             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1357             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1358             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1359             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1360             dx23             = _fjsp_sub_v2r8(ix2,jx3);
1361             dy23             = _fjsp_sub_v2r8(iy2,jy3);
1362             dz23             = _fjsp_sub_v2r8(iz2,jz3);
1363             dx31             = _fjsp_sub_v2r8(ix3,jx1);
1364             dy31             = _fjsp_sub_v2r8(iy3,jy1);
1365             dz31             = _fjsp_sub_v2r8(iz3,jz1);
1366             dx32             = _fjsp_sub_v2r8(ix3,jx2);
1367             dy32             = _fjsp_sub_v2r8(iy3,jy2);
1368             dz32             = _fjsp_sub_v2r8(iz3,jz2);
1369             dx33             = _fjsp_sub_v2r8(ix3,jx3);
1370             dy33             = _fjsp_sub_v2r8(iy3,jy3);
1371             dz33             = _fjsp_sub_v2r8(iz3,jz3);
1372
1373             /* Calculate squared distance and things based on it */
1374             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1375             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1376             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1377             rsq13            = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1378             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1379             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1380             rsq23            = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1381             rsq31            = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1382             rsq32            = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1383             rsq33            = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1384
1385             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1386             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1387             rinv13           = gmx_fjsp_invsqrt_v2r8(rsq13);
1388             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1389             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1390             rinv23           = gmx_fjsp_invsqrt_v2r8(rsq23);
1391             rinv31           = gmx_fjsp_invsqrt_v2r8(rsq31);
1392             rinv32           = gmx_fjsp_invsqrt_v2r8(rsq32);
1393             rinv33           = gmx_fjsp_invsqrt_v2r8(rsq33);
1394
1395             rinvsq00         = gmx_fjsp_inv_v2r8(rsq00);
1396             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1397             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1398             rinvsq13         = _fjsp_mul_v2r8(rinv13,rinv13);
1399             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1400             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1401             rinvsq23         = _fjsp_mul_v2r8(rinv23,rinv23);
1402             rinvsq31         = _fjsp_mul_v2r8(rinv31,rinv31);
1403             rinvsq32         = _fjsp_mul_v2r8(rinv32,rinv32);
1404             rinvsq33         = _fjsp_mul_v2r8(rinv33,rinv33);
1405
1406             fjx0             = _fjsp_setzero_v2r8();
1407             fjy0             = _fjsp_setzero_v2r8();
1408             fjz0             = _fjsp_setzero_v2r8();
1409             fjx1             = _fjsp_setzero_v2r8();
1410             fjy1             = _fjsp_setzero_v2r8();
1411             fjz1             = _fjsp_setzero_v2r8();
1412             fjx2             = _fjsp_setzero_v2r8();
1413             fjy2             = _fjsp_setzero_v2r8();
1414             fjz2             = _fjsp_setzero_v2r8();
1415             fjx3             = _fjsp_setzero_v2r8();
1416             fjy3             = _fjsp_setzero_v2r8();
1417             fjz3             = _fjsp_setzero_v2r8();
1418
1419             /**************************
1420              * CALCULATE INTERACTIONS *
1421              **************************/
1422
1423             /* LENNARD-JONES DISPERSION/REPULSION */
1424
1425             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1426             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1427
1428             fscal            = fvdw;
1429
1430             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1431
1432             /* Update vectorial force */
1433             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1434             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1435             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1436
1437             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1438             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1439             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1440
1441             /**************************
1442              * CALCULATE INTERACTIONS *
1443              **************************/
1444
1445             /* REACTION-FIELD ELECTROSTATICS */
1446             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1447
1448             fscal            = felec;
1449
1450             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1451
1452             /* Update vectorial force */
1453             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1454             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1455             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1456
1457             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1458             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1459             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1460
1461             /**************************
1462              * CALCULATE INTERACTIONS *
1463              **************************/
1464
1465             /* REACTION-FIELD ELECTROSTATICS */
1466             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1467
1468             fscal            = felec;
1469
1470             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1471
1472             /* Update vectorial force */
1473             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1474             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1475             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1476
1477             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1478             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1479             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1480
1481             /**************************
1482              * CALCULATE INTERACTIONS *
1483              **************************/
1484
1485             /* REACTION-FIELD ELECTROSTATICS */
1486             felec            = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1487
1488             fscal            = felec;
1489
1490             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1491
1492             /* Update vectorial force */
1493             fix1             = _fjsp_madd_v2r8(dx13,fscal,fix1);
1494             fiy1             = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1495             fiz1             = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1496
1497             fjx3             = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1498             fjy3             = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1499             fjz3             = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1500
1501             /**************************
1502              * CALCULATE INTERACTIONS *
1503              **************************/
1504
1505             /* REACTION-FIELD ELECTROSTATICS */
1506             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1507
1508             fscal            = felec;
1509
1510             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1511
1512             /* Update vectorial force */
1513             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1514             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1515             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1516
1517             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1518             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1519             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1520
1521             /**************************
1522              * CALCULATE INTERACTIONS *
1523              **************************/
1524
1525             /* REACTION-FIELD ELECTROSTATICS */
1526             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1527
1528             fscal            = felec;
1529
1530             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1531
1532             /* Update vectorial force */
1533             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1534             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1535             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1536
1537             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1538             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1539             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1540
1541             /**************************
1542              * CALCULATE INTERACTIONS *
1543              **************************/
1544
1545             /* REACTION-FIELD ELECTROSTATICS */
1546             felec            = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1547
1548             fscal            = felec;
1549
1550             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1551
1552             /* Update vectorial force */
1553             fix2             = _fjsp_madd_v2r8(dx23,fscal,fix2);
1554             fiy2             = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1555             fiz2             = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1556
1557             fjx3             = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1558             fjy3             = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1559             fjz3             = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1560
1561             /**************************
1562              * CALCULATE INTERACTIONS *
1563              **************************/
1564
1565             /* REACTION-FIELD ELECTROSTATICS */
1566             felec            = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1567
1568             fscal            = felec;
1569
1570             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1571
1572             /* Update vectorial force */
1573             fix3             = _fjsp_madd_v2r8(dx31,fscal,fix3);
1574             fiy3             = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1575             fiz3             = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1576
1577             fjx1             = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1578             fjy1             = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1579             fjz1             = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1580
1581             /**************************
1582              * CALCULATE INTERACTIONS *
1583              **************************/
1584
1585             /* REACTION-FIELD ELECTROSTATICS */
1586             felec            = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1587
1588             fscal            = felec;
1589
1590             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1591
1592             /* Update vectorial force */
1593             fix3             = _fjsp_madd_v2r8(dx32,fscal,fix3);
1594             fiy3             = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1595             fiz3             = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1596
1597             fjx2             = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1598             fjy2             = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1599             fjz2             = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1600
1601             /**************************
1602              * CALCULATE INTERACTIONS *
1603              **************************/
1604
1605             /* REACTION-FIELD ELECTROSTATICS */
1606             felec            = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1607
1608             fscal            = felec;
1609
1610             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1611
1612             /* Update vectorial force */
1613             fix3             = _fjsp_madd_v2r8(dx33,fscal,fix3);
1614             fiy3             = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1615             fiz3             = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1616
1617             fjx3             = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1618             fjy3             = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1619             fjz3             = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1620
1621             gmx_fjsp_decrement_4rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1622
1623             /* Inner loop uses 303 flops */
1624         }
1625
1626         /* End of innermost loop */
1627
1628         gmx_fjsp_update_iforce_4atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1629                                               f+i_coord_offset,fshift+i_shift_offset);
1630
1631         /* Increment number of inner iterations */
1632         inneriter                  += j_index_end - j_index_start;
1633
1634         /* Outer loop uses 24 flops */
1635     }
1636
1637     /* Increment number of outer iterations */
1638     outeriter        += nri;
1639
1640     /* Update outer/inner flops */
1641
1642     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
1643 }