src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwLJ_GeomW3W3_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3W3_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Ewald
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water3-Water3
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecEw_VdwLJ_GeomW3W3_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     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     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  95     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  96     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  98     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  99     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 100     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 101     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 102     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 103     real             *charge;
 104     int              nvdwtype;
 105     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 106     int              *vdwtype;
 107     real             *vdwparam;
 108     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 109     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 110     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 111     real             *ewtab;
 112     _fjsp_v2r8       itab_tmp;
 113     _fjsp_v2r8       dummy_mask,cutoff_mask;
 114     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 115     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 116     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 117
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 136     ewtab            = fr->ic->tabq_coul_FDV0;
 137     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 138     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 143     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 144     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 145     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 146
 147     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 148     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 149     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 150     vdwjidx0A        = 2*vdwtype[inr+0];
 151     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 152     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 153     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 154     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 155     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 156     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 157     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 158     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 159     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 160     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 161     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 162
 163     /* Avoid stupid compiler warnings */
 164     jnrA = jnrB = 0;
 165     j_coord_offsetA = 0;
 166     j_coord_offsetB = 0;
 167
 168     outeriter        = 0;
 169     inneriter        = 0;
 170
 171     /* Start outer loop over neighborlists */
 172     for(iidx=0; iidx<nri; iidx++)
 173     {
 174         /* Load shift vector for this list */
 175         i_shift_offset   = DIM*shiftidx[iidx];
 176
 177         /* Load limits for loop over neighbors */
 178         j_index_start    = jindex[iidx];
 179         j_index_end      = jindex[iidx+1];
 180
 181         /* Get outer coordinate index */
 182         inr              = iinr[iidx];
 183         i_coord_offset   = DIM*inr;
 184
 185         /* Load i particle coords and add shift vector */
 186         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 187                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 188
 189         fix0             = _fjsp_setzero_v2r8();
 190         fiy0             = _fjsp_setzero_v2r8();
 191         fiz0             = _fjsp_setzero_v2r8();
 192         fix1             = _fjsp_setzero_v2r8();
 193         fiy1             = _fjsp_setzero_v2r8();
 194         fiz1             = _fjsp_setzero_v2r8();
 195         fix2             = _fjsp_setzero_v2r8();
 196         fiy2             = _fjsp_setzero_v2r8();
 197         fiz2             = _fjsp_setzero_v2r8();
 198
 199         /* Reset potential sums */
 200         velecsum         = _fjsp_setzero_v2r8();
 201         vvdwsum          = _fjsp_setzero_v2r8();
 202
 203         /* Start inner kernel loop */
 204         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 205         {
 206
 207             /* Get j neighbor index, and coordinate index */
 208             jnrA             = jjnr[jidx];
 209             jnrB             = jjnr[jidx+1];
 210             j_coord_offsetA  = DIM*jnrA;
 211             j_coord_offsetB  = DIM*jnrB;
 212
 213             /* load j atom coordinates */
 214             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 215                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 216
 217             /* Calculate displacement vector */
 218             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 219             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 220             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 221             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 222             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 223             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 224             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 225             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 226             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 227             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 228             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 229             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 230             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 231             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 232             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 233             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 234             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 235             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 236             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 237             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 238             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 239             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 240             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 241             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 242             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 243             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 244             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 245
 246             /* Calculate squared distance and things based on it */
 247             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 248             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 249             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 250             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 251             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 252             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 253             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 254             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 255             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 256
 257             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 258             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 259             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 260             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 261             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 262             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 263             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 264             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 265             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 266
 267             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 268             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 269             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 270             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 271             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 272             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 273             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 274             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 275             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 276
 277             fjx0             = _fjsp_setzero_v2r8();
 278             fjy0             = _fjsp_setzero_v2r8();
 279             fjz0             = _fjsp_setzero_v2r8();
 280             fjx1             = _fjsp_setzero_v2r8();
 281             fjy1             = _fjsp_setzero_v2r8();
 282             fjz1             = _fjsp_setzero_v2r8();
 283             fjx2             = _fjsp_setzero_v2r8();
 284             fjy2             = _fjsp_setzero_v2r8();
 285             fjz2             = _fjsp_setzero_v2r8();
 286
 287             /**************************
 288              * CALCULATE INTERACTIONS *
 289              **************************/
 290
 291             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 292
 293             /* EWALD ELECTROSTATICS */
 294
 295             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 296             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 297             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 298             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 299             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 300
 301             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 302             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 303             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 304             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 305             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 306             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 307             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 308             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 309             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 310             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 311
 312             /* LENNARD-JONES DISPERSION/REPULSION */
 313
 314             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 315             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 316             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 317             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 318             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 322             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 323
 324             fscal            = _fjsp_add_v2r8(felec,fvdw);
 325
 326             /* Update vectorial force */
 327             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 328             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 329             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 330
 331             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 332             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 333             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 340
 341             /* EWALD ELECTROSTATICS */
 342
 343             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 344             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
 345             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 346             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 347             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 348
 349             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 350             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 351             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 352             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 353             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 354             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 355             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 356             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 357             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(rinv01,velec));
 358             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
 359
 360             /* Update potential sum for this i atom from the interaction with this j atom. */
 361             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 362
 363             fscal            = felec;
 364
 365             /* Update vectorial force */
 366             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 367             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 368             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 369
 370             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 371             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 372             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 379
 380             /* EWALD ELECTROSTATICS */
 381
 382             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 383             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
 384             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 385             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 386             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 387
 388             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 389             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 390             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 391             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 392             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 393             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 394             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 395             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 396             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(rinv02,velec));
 397             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
 398
 399             /* Update potential sum for this i atom from the interaction with this j atom. */
 400             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 401
 402             fscal            = felec;
 403
 404             /* Update vectorial force */
 405             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 406             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 407             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 408
 409             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 410             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 411             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 412
 413             /**************************
 414              * CALCULATE INTERACTIONS *
 415              **************************/
 416
 417             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 418
 419             /* EWALD ELECTROSTATICS */
 420
 421             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 422             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 423             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 424             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 425             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 426
 427             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 428             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 429             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 430             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 431             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 432             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 433             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 434             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 435             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 436             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 437
 438             /* Update potential sum for this i atom from the interaction with this j atom. */
 439             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 440
 441             fscal            = felec;
 442
 443             /* Update vectorial force */
 444             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 445             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 446             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 447
 448             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 449             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 450             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 451
 452             /**************************
 453              * CALCULATE INTERACTIONS *
 454              **************************/
 455
 456             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 457
 458             /* EWALD ELECTROSTATICS */
 459
 460             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 461             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 462             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 463             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 464             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 465
 466             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 467             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 468             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 469             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 470             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 471             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 472             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 473             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 474             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
 475             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482             /* Update vectorial force */
 483             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 484             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 485             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 486
 487             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 488             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 489             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 496
 497             /* EWALD ELECTROSTATICS */
 498
 499             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 500             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 501             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 502             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 503             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 504
 505             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 506             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 507             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 508             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 509             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 510             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 511             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 512             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 513             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
 514             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
 515
 516             /* Update potential sum for this i atom from the interaction with this j atom. */
 517             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 518
 519             fscal            = felec;
 520
 521             /* Update vectorial force */
 522             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 523             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 524             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 525
 526             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 527             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 528             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 535
 536             /* EWALD ELECTROSTATICS */
 537
 538             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 539             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 540             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 541             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 542             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 543
 544             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 545             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 546             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 547             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 548             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 549             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 550             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 551             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 552             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
 553             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 554
 555             /* Update potential sum for this i atom from the interaction with this j atom. */
 556             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 557
 558             fscal            = felec;
 559
 560             /* Update vectorial force */
 561             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 562             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 563             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 564
 565             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 566             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 567             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 568
 569             /**************************
 570              * CALCULATE INTERACTIONS *
 571              **************************/
 572
 573             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 574
 575             /* EWALD ELECTROSTATICS */
 576
 577             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 578             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
 579             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 580             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 581             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 582
 583             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 584             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 585             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 586             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 587             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 588             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 589             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 590             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 591             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
 592             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
 593
 594             /* Update potential sum for this i atom from the interaction with this j atom. */
 595             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 596
 597             fscal            = felec;
 598
 599             /* Update vectorial force */
 600             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 601             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 602             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 603
 604             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 605             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 606             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 607
 608             /**************************
 609              * CALCULATE INTERACTIONS *
 610              **************************/
 611
 612             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 613
 614             /* EWALD ELECTROSTATICS */
 615
 616             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 617             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
 618             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 619             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 620             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 621
 622             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 623             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 624             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 625             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 626             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 627             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 628             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 629             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 630             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
 631             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
 632
 633             /* Update potential sum for this i atom from the interaction with this j atom. */
 634             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 635
 636             fscal            = felec;
 637
 638             /* Update vectorial force */
 639             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 640             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 641             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 642
 643             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 644             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 645             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 646
 647             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 648
 649             /* Inner loop uses 408 flops */
 650         }
 651
 652         if(jidx<j_index_end)
 653         {
 654
 655             jnrA             = jjnr[jidx];
 656             j_coord_offsetA  = DIM*jnrA;
 657
 658             /* load j atom coordinates */
 659             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 660                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 661
 662             /* Calculate displacement vector */
 663             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 664             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 665             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 666             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 667             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 668             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 669             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 670             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 671             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 672             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 673             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 674             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 675             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 676             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 677             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 678             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 679             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 680             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 681             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 682             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 683             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 684             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 685             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 686             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 687             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 688             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 689             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 690
 691             /* Calculate squared distance and things based on it */
 692             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 693             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 694             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 695             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 696             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 697             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 698             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 699             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 700             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 701
 702             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 703             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 704             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 705             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 706             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 707             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 708             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 709             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 710             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 711
 712             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 713             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 714             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 715             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 716             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 717             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 718             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 719             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 720             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 721
 722             fjx0             = _fjsp_setzero_v2r8();
 723             fjy0             = _fjsp_setzero_v2r8();
 724             fjz0             = _fjsp_setzero_v2r8();
 725             fjx1             = _fjsp_setzero_v2r8();
 726             fjy1             = _fjsp_setzero_v2r8();
 727             fjz1             = _fjsp_setzero_v2r8();
 728             fjx2             = _fjsp_setzero_v2r8();
 729             fjy2             = _fjsp_setzero_v2r8();
 730             fjz2             = _fjsp_setzero_v2r8();
 731
 732             /**************************
 733              * CALCULATE INTERACTIONS *
 734              **************************/
 735
 736             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 737
 738             /* EWALD ELECTROSTATICS */
 739
 740             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 741             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 742             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 743             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 744             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 745
 746             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 747             ewtabD           = _fjsp_setzero_v2r8();
 748             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 749             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 750             ewtabFn          = _fjsp_setzero_v2r8();
 751             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 752             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 753             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 754             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 755             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 756
 757             /* LENNARD-JONES DISPERSION/REPULSION */
 758
 759             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 760             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 761             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 762             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 763             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 764
 765             /* Update potential sum for this i atom from the interaction with this j atom. */
 766             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 767             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 768             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 769             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 770
 771             fscal            = _fjsp_add_v2r8(felec,fvdw);
 772
 773             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 774
 775             /* Update vectorial force */
 776             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 777             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 778             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 779
 780             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 781             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 782             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 783
 784             /**************************
 785              * CALCULATE INTERACTIONS *
 786              **************************/
 787
 788             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 789
 790             /* EWALD ELECTROSTATICS */
 791
 792             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 793             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
 794             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 795             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 796             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 797
 798             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 799             ewtabD           = _fjsp_setzero_v2r8();
 800             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 801             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 802             ewtabFn          = _fjsp_setzero_v2r8();
 803             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 804             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 805             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 806             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(rinv01,velec));
 807             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
 808
 809             /* Update potential sum for this i atom from the interaction with this j atom. */
 810             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 811             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 812
 813             fscal            = felec;
 814
 815             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 816
 817             /* Update vectorial force */
 818             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 819             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 820             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 821
 822             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 823             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 824             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 825
 826             /**************************
 827              * CALCULATE INTERACTIONS *
 828              **************************/
 829
 830             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 831
 832             /* EWALD ELECTROSTATICS */
 833
 834             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 835             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
 836             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 837             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 838             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 839
 840             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 841             ewtabD           = _fjsp_setzero_v2r8();
 842             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 843             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 844             ewtabFn          = _fjsp_setzero_v2r8();
 845             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 846             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 847             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 848             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(rinv02,velec));
 849             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
 850
 851             /* Update potential sum for this i atom from the interaction with this j atom. */
 852             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 853             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 854
 855             fscal            = felec;
 856
 857             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 858
 859             /* Update vectorial force */
 860             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 861             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 862             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 863
 864             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 865             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 866             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 867
 868             /**************************
 869              * CALCULATE INTERACTIONS *
 870              **************************/
 871
 872             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 873
 874             /* EWALD ELECTROSTATICS */
 875
 876             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 877             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 878             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 879             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 880             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 881
 882             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 883             ewtabD           = _fjsp_setzero_v2r8();
 884             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 885             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 886             ewtabFn          = _fjsp_setzero_v2r8();
 887             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 888             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 889             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 890             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(rinv10,velec));
 891             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 892
 893             /* Update potential sum for this i atom from the interaction with this j atom. */
 894             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 895             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 896
 897             fscal            = felec;
 898
 899             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 900
 901             /* Update vectorial force */
 902             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 903             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 904             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 905
 906             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 907             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 908             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 915
 916             /* EWALD ELECTROSTATICS */
 917
 918             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 919             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 920             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 921             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 922             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 923
 924             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 925             ewtabD           = _fjsp_setzero_v2r8();
 926             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 927             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 928             ewtabFn          = _fjsp_setzero_v2r8();
 929             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 930             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 931             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 932             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(rinv11,velec));
 933             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 934
 935             /* Update potential sum for this i atom from the interaction with this j atom. */
 936             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 937             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 938
 939             fscal            = felec;
 940
 941             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 942
 943             /* Update vectorial force */
 944             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 945             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 946             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 947
 948             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 949             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 950             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 951
 952             /**************************
 953              * CALCULATE INTERACTIONS *
 954              **************************/
 955
 956             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 957
 958             /* EWALD ELECTROSTATICS */
 959
 960             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 961             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 962             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 963             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 964             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 965
 966             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 967             ewtabD           = _fjsp_setzero_v2r8();
 968             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 969             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 970             ewtabFn          = _fjsp_setzero_v2r8();
 971             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 972             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 973             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 974             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(rinv12,velec));
 975             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
 976
 977             /* Update potential sum for this i atom from the interaction with this j atom. */
 978             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 979             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 980
 981             fscal            = felec;
 982
 983             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 984
 985             /* Update vectorial force */
 986             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 987             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 988             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 989
 990             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 991             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 992             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 993
 994             /**************************
 995              * CALCULATE INTERACTIONS *
 996              **************************/
 997
 998             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 999
1000             /* EWALD ELECTROSTATICS */
1001
1002             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1003             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1004             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1005             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1006             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1007
1008             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1009             ewtabD           = _fjsp_setzero_v2r8();
1010             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1011             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1012             ewtabFn          = _fjsp_setzero_v2r8();
1013             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1014             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1015             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1016             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(rinv20,velec));
1017             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1018
1019             /* Update potential sum for this i atom from the interaction with this j atom. */
1020             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1021             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1022
1023             fscal            = felec;
1024
1025             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1026
1027             /* Update vectorial force */
1028             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1029             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1030             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1031
1032             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1033             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1034             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1035
1036             /**************************
1037              * CALCULATE INTERACTIONS *
1038              **************************/
1039
1040             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1041
1042             /* EWALD ELECTROSTATICS */
1043
1044             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1045             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1046             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1047             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1048             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1049
1050             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1051             ewtabD           = _fjsp_setzero_v2r8();
1052             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1053             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1054             ewtabFn          = _fjsp_setzero_v2r8();
1055             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1056             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1057             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1058             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(rinv21,velec));
1059             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1060
1061             /* Update potential sum for this i atom from the interaction with this j atom. */
1062             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1063             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1064
1065             fscal            = felec;
1066
1067             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1068
1069             /* Update vectorial force */
1070             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1071             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1072             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1073
1074             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1075             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1076             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1077
1078             /**************************
1079              * CALCULATE INTERACTIONS *
1080              **************************/
1081
1082             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1083
1084             /* EWALD ELECTROSTATICS */
1085
1086             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1087             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1088             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1089             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1090             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1091
1092             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1093             ewtabD           = _fjsp_setzero_v2r8();
1094             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1095             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1096             ewtabFn          = _fjsp_setzero_v2r8();
1097             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1098             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1099             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1100             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(rinv22,velec));
1101             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1102
1103             /* Update potential sum for this i atom from the interaction with this j atom. */
1104             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1105             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1106
1107             fscal            = felec;
1108
1109             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1110
1111             /* Update vectorial force */
1112             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1113             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1114             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1115
1116             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1117             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1118             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1119
1120             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1121
1122             /* Inner loop uses 408 flops */
1123         }
1124
1125         /* End of innermost loop */
1126
1127         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1128                                               f+i_coord_offset,fshift+i_shift_offset);
1129
1130         ggid                        = gid[iidx];
1131         /* Update potential energies */
1132         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1133         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1134
1135         /* Increment number of inner iterations */
1136         inneriter                  += j_index_end - j_index_start;
1137
1138         /* Outer loop uses 20 flops */
1139     }
1140
1141     /* Increment number of outer iterations */
1142     outeriter        += nri;
1143
1144     /* Update outer/inner flops */
1145
1146     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*408);
1147 }
1148 /*
1149  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
1150  * Electrostatics interaction: Ewald
1151  * VdW interaction:            LennardJones
1152  * Geometry:                   Water3-Water3
1153  * Calculate force/pot:        Force
1154  */
1155 void
1156 nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
1157                     (t_nblist                    * gmx_restrict       nlist,
1158                      rvec                        * gmx_restrict          xx,
1159                      rvec                        * gmx_restrict          ff,
1160                      t_forcerec                  * gmx_restrict          fr,
1161                      t_mdatoms                   * gmx_restrict     mdatoms,
1162                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1163                      t_nrnb                      * gmx_restrict        nrnb)
1164 {
1165     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1166      * just 0 for non-waters.
1167      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1168      * jnr indices corresponding to data put in the four positions in the SIMD register.
1169      */
1170     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1171     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1172     int              jnrA,jnrB;
1173     int              j_coord_offsetA,j_coord_offsetB;
1174     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1175     real             rcutoff_scalar;
1176     real             *shiftvec,*fshift,*x,*f;
1177     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1178     int              vdwioffset0;
1179     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1180     int              vdwioffset1;
1181     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1182     int              vdwioffset2;
1183     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1184     int              vdwjidx0A,vdwjidx0B;
1185     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1186     int              vdwjidx1A,vdwjidx1B;
1187     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1188     int              vdwjidx2A,vdwjidx2B;
1189     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1190     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1191     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1192     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1193     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1194     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1195     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1196     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1197     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1198     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1199     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1200     real             *charge;
1201     int              nvdwtype;
1202     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1203     int              *vdwtype;
1204     real             *vdwparam;
1205     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1206     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1207     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1208     real             *ewtab;
1209     _fjsp_v2r8       itab_tmp;
1210     _fjsp_v2r8       dummy_mask,cutoff_mask;
1211     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1212     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1213     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1214
1215     x                = xx[0];
1216     f                = ff[0];
1217
1218     nri              = nlist->nri;
1219     iinr             = nlist->iinr;
1220     jindex           = nlist->jindex;
1221     jjnr             = nlist->jjnr;
1222     shiftidx         = nlist->shift;
1223     gid              = nlist->gid;
1224     shiftvec         = fr->shift_vec[0];
1225     fshift           = fr->fshift[0];
1226     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1227     charge           = mdatoms->chargeA;
1228     nvdwtype         = fr->ntype;
1229     vdwparam         = fr->nbfp;
1230     vdwtype          = mdatoms->typeA;
1231
1232     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1233     ewtab            = fr->ic->tabq_coul_F;
1234     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1235     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1236
1237     /* Setup water-specific parameters */
1238     inr              = nlist->iinr[0];
1239     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1240     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1241     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1242     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1243
1244     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
1245     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1246     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1247     vdwjidx0A        = 2*vdwtype[inr+0];
1248     qq00             = _fjsp_mul_v2r8(iq0,jq0);
1249     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1250     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1251     qq01             = _fjsp_mul_v2r8(iq0,jq1);
1252     qq02             = _fjsp_mul_v2r8(iq0,jq2);
1253     qq10             = _fjsp_mul_v2r8(iq1,jq0);
1254     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1255     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1256     qq20             = _fjsp_mul_v2r8(iq2,jq0);
1257     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1258     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1259
1260     /* Avoid stupid compiler warnings */
1261     jnrA = jnrB = 0;
1262     j_coord_offsetA = 0;
1263     j_coord_offsetB = 0;
1264
1265     outeriter        = 0;
1266     inneriter        = 0;
1267
1268     /* Start outer loop over neighborlists */
1269     for(iidx=0; iidx<nri; iidx++)
1270     {
1271         /* Load shift vector for this list */
1272         i_shift_offset   = DIM*shiftidx[iidx];
1273
1274         /* Load limits for loop over neighbors */
1275         j_index_start    = jindex[iidx];
1276         j_index_end      = jindex[iidx+1];
1277
1278         /* Get outer coordinate index */
1279         inr              = iinr[iidx];
1280         i_coord_offset   = DIM*inr;
1281
1282         /* Load i particle coords and add shift vector */
1283         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1284                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1285
1286         fix0             = _fjsp_setzero_v2r8();
1287         fiy0             = _fjsp_setzero_v2r8();
1288         fiz0             = _fjsp_setzero_v2r8();
1289         fix1             = _fjsp_setzero_v2r8();
1290         fiy1             = _fjsp_setzero_v2r8();
1291         fiz1             = _fjsp_setzero_v2r8();
1292         fix2             = _fjsp_setzero_v2r8();
1293         fiy2             = _fjsp_setzero_v2r8();
1294         fiz2             = _fjsp_setzero_v2r8();
1295
1296         /* Start inner kernel loop */
1297         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1298         {
1299
1300             /* Get j neighbor index, and coordinate index */
1301             jnrA             = jjnr[jidx];
1302             jnrB             = jjnr[jidx+1];
1303             j_coord_offsetA  = DIM*jnrA;
1304             j_coord_offsetB  = DIM*jnrB;
1305
1306             /* load j atom coordinates */
1307             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1308                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1309
1310             /* Calculate displacement vector */
1311             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1312             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1313             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1314             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1315             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1316             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1317             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1318             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1319             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1320             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1321             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1322             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1323             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1324             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1325             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1326             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1327             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1328             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1329             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1330             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1331             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1332             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1333             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1334             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1335             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1336             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1337             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1338
1339             /* Calculate squared distance and things based on it */
1340             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1341             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1342             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1343             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1344             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1345             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1346             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1347             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1348             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1349
1350             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1351             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1352             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1353             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1354             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1355             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1356             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1357             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1358             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1359
1360             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1361             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1362             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1363             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1364             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1365             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1366             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1367             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1368             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1369
1370             fjx0             = _fjsp_setzero_v2r8();
1371             fjy0             = _fjsp_setzero_v2r8();
1372             fjz0             = _fjsp_setzero_v2r8();
1373             fjx1             = _fjsp_setzero_v2r8();
1374             fjy1             = _fjsp_setzero_v2r8();
1375             fjz1             = _fjsp_setzero_v2r8();
1376             fjx2             = _fjsp_setzero_v2r8();
1377             fjy2             = _fjsp_setzero_v2r8();
1378             fjz2             = _fjsp_setzero_v2r8();
1379
1380             /**************************
1381              * CALCULATE INTERACTIONS *
1382              **************************/
1383
1384             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1385
1386             /* EWALD ELECTROSTATICS */
1387
1388             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1389             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
1390             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1391             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1392             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1393
1394             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1395                                          &ewtabF,&ewtabFn);
1396             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1397             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1398
1399             /* LENNARD-JONES DISPERSION/REPULSION */
1400
1401             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1402             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1403
1404             fscal            = _fjsp_add_v2r8(felec,fvdw);
1405
1406             /* Update vectorial force */
1407             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1408             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1409             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1410
1411             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1412             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1413             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1414
1415             /**************************
1416              * CALCULATE INTERACTIONS *
1417              **************************/
1418
1419             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
1420
1421             /* EWALD ELECTROSTATICS */
1422
1423             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1424             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
1425             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1426             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1427             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1428
1429             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1430                                          &ewtabF,&ewtabFn);
1431             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1432             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
1433
1434             fscal            = felec;
1435
1436             /* Update vectorial force */
1437             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1438             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1439             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1440
1441             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1442             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1443             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1444
1445             /**************************
1446              * CALCULATE INTERACTIONS *
1447              **************************/
1448
1449             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
1450
1451             /* EWALD ELECTROSTATICS */
1452
1453             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1454             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
1455             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1456             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1457             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1458
1459             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1460                                          &ewtabF,&ewtabFn);
1461             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1462             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1463
1464             fscal            = felec;
1465
1466             /* Update vectorial force */
1467             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1468             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1469             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1470
1471             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1472             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1473             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1474
1475             /**************************
1476              * CALCULATE INTERACTIONS *
1477              **************************/
1478
1479             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1480
1481             /* EWALD ELECTROSTATICS */
1482
1483             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1484             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1485             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1486             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1487             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1488
1489             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1490                                          &ewtabF,&ewtabFn);
1491             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1492             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1493
1494             fscal            = felec;
1495
1496             /* Update vectorial force */
1497             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1498             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1499             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1500
1501             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1502             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1503             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1504
1505             /**************************
1506              * CALCULATE INTERACTIONS *
1507              **************************/
1508
1509             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1510
1511             /* EWALD ELECTROSTATICS */
1512
1513             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1514             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1515             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1516             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1517             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1518
1519             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1520                                          &ewtabF,&ewtabFn);
1521             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1522             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1523
1524             fscal            = felec;
1525
1526             /* Update vectorial force */
1527             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1528             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1529             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1530
1531             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1532             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1533             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1534
1535             /**************************
1536              * CALCULATE INTERACTIONS *
1537              **************************/
1538
1539             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1540
1541             /* EWALD ELECTROSTATICS */
1542
1543             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1544             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1545             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1546             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1547             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1548
1549             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1550                                          &ewtabF,&ewtabFn);
1551             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1552             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1553
1554             fscal            = felec;
1555
1556             /* Update vectorial force */
1557             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1558             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1559             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1560
1561             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1562             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1563             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1564
1565             /**************************
1566              * CALCULATE INTERACTIONS *
1567              **************************/
1568
1569             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1570
1571             /* EWALD ELECTROSTATICS */
1572
1573             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1574             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1575             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1576             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1577             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1578
1579             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1580                                          &ewtabF,&ewtabFn);
1581             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1582             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1583
1584             fscal            = felec;
1585
1586             /* Update vectorial force */
1587             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1588             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1589             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1590
1591             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1592             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1593             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1594
1595             /**************************
1596              * CALCULATE INTERACTIONS *
1597              **************************/
1598
1599             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1600
1601             /* EWALD ELECTROSTATICS */
1602
1603             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1604             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1605             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1606             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1607             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1608
1609             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1610                                          &ewtabF,&ewtabFn);
1611             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1612             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1613
1614             fscal            = felec;
1615
1616             /* Update vectorial force */
1617             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1618             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1619             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1620
1621             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1622             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1623             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1624
1625             /**************************
1626              * CALCULATE INTERACTIONS *
1627              **************************/
1628
1629             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1630
1631             /* EWALD ELECTROSTATICS */
1632
1633             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1634             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1635             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1636             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1637             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1638
1639             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1640                                          &ewtabF,&ewtabFn);
1641             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1642             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1643
1644             fscal            = felec;
1645
1646             /* Update vectorial force */
1647             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1648             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1649             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1650
1651             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1652             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1653             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1654
1655             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1656
1657             /* Inner loop uses 358 flops */
1658         }
1659
1660         if(jidx<j_index_end)
1661         {
1662
1663             jnrA             = jjnr[jidx];
1664             j_coord_offsetA  = DIM*jnrA;
1665
1666             /* load j atom coordinates */
1667             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1668                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1669
1670             /* Calculate displacement vector */
1671             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1672             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1673             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1674             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1675             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1676             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1677             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1678             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1679             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1680             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1681             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1682             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1683             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1684             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1685             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1686             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1687             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1688             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1689             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1690             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1691             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1692             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1693             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1694             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1695             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1696             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1697             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1698
1699             /* Calculate squared distance and things based on it */
1700             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1701             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1702             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1703             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1704             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1705             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1706             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1707             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1708             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1709
1710             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1711             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1712             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1713             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1714             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1715             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1716             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1717             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1718             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1719
1720             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1721             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1722             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1723             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1724             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1725             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1726             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1727             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1728             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1729
1730             fjx0             = _fjsp_setzero_v2r8();
1731             fjy0             = _fjsp_setzero_v2r8();
1732             fjz0             = _fjsp_setzero_v2r8();
1733             fjx1             = _fjsp_setzero_v2r8();
1734             fjy1             = _fjsp_setzero_v2r8();
1735             fjz1             = _fjsp_setzero_v2r8();
1736             fjx2             = _fjsp_setzero_v2r8();
1737             fjy2             = _fjsp_setzero_v2r8();
1738             fjz2             = _fjsp_setzero_v2r8();
1739
1740             /**************************
1741              * CALCULATE INTERACTIONS *
1742              **************************/
1743
1744             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1745
1746             /* EWALD ELECTROSTATICS */
1747
1748             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1749             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
1750             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1751             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1752             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1753
1754             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1755             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1756             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1757
1758             /* LENNARD-JONES DISPERSION/REPULSION */
1759
1760             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1761             fvdw             = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1762
1763             fscal            = _fjsp_add_v2r8(felec,fvdw);
1764
1765             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1766
1767             /* Update vectorial force */
1768             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1769             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1770             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1771
1772             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1773             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1774             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1775
1776             /**************************
1777              * CALCULATE INTERACTIONS *
1778              **************************/
1779
1780             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
1781
1782             /* EWALD ELECTROSTATICS */
1783
1784             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1785             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
1786             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1787             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1788             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1789
1790             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1791             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1792             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
1793
1794             fscal            = felec;
1795
1796             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1797
1798             /* Update vectorial force */
1799             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1800             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1801             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1802
1803             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1804             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1805             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1806
1807             /**************************
1808              * CALCULATE INTERACTIONS *
1809              **************************/
1810
1811             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
1812
1813             /* EWALD ELECTROSTATICS */
1814
1815             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1816             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
1817             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1818             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1819             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1820
1821             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1822             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1823             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1824
1825             fscal            = felec;
1826
1827             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1828
1829             /* Update vectorial force */
1830             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1831             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1832             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1833
1834             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1835             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1836             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1837
1838             /**************************
1839              * CALCULATE INTERACTIONS *
1840              **************************/
1841
1842             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1843
1844             /* EWALD ELECTROSTATICS */
1845
1846             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1847             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1848             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1849             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1850             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1851
1852             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1853             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1854             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1855
1856             fscal            = felec;
1857
1858             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1859
1860             /* Update vectorial force */
1861             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1862             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1863             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1864
1865             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1866             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1867             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1868
1869             /**************************
1870              * CALCULATE INTERACTIONS *
1871              **************************/
1872
1873             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1874
1875             /* EWALD ELECTROSTATICS */
1876
1877             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1878             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1879             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1880             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1881             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1882
1883             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1884             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1885             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1886
1887             fscal            = felec;
1888
1889             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1890
1891             /* Update vectorial force */
1892             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1893             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1894             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1895
1896             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1897             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1898             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1899
1900             /**************************
1901              * CALCULATE INTERACTIONS *
1902              **************************/
1903
1904             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1905
1906             /* EWALD ELECTROSTATICS */
1907
1908             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1909             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1910             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1911             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1912             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1913
1914             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1915             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1916             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1917
1918             fscal            = felec;
1919
1920             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1921
1922             /* Update vectorial force */
1923             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1924             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1925             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1926
1927             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1928             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1929             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1930
1931             /**************************
1932              * CALCULATE INTERACTIONS *
1933              **************************/
1934
1935             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1936
1937             /* EWALD ELECTROSTATICS */
1938
1939             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1940             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1941             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1942             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1943             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1944
1945             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1946             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1947             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1948
1949             fscal            = felec;
1950
1951             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1952
1953             /* Update vectorial force */
1954             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1955             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1956             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1957
1958             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1959             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1960             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1961
1962             /**************************
1963              * CALCULATE INTERACTIONS *
1964              **************************/
1965
1966             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1967
1968             /* EWALD ELECTROSTATICS */
1969
1970             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1971             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1972             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1973             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1974             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1975
1976             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
1977             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1978             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1979
1980             fscal            = felec;
1981
1982             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1983
1984             /* Update vectorial force */
1985             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1986             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1987             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1988
1989             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1990             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1991             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1992
1993             /**************************
1994              * CALCULATE INTERACTIONS *
1995              **************************/
1996
1997             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1998
1999             /* EWALD ELECTROSTATICS */
2000
2001             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2002             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
2003             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2004             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2005             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2006
2007             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2008             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2009             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2010
2011             fscal            = felec;
2012
2013             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2014
2015             /* Update vectorial force */
2016             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2017             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2018             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2019
2020             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2021             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2022             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2023
2024             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2025
2026             /* Inner loop uses 358 flops */
2027         }
2028
2029         /* End of innermost loop */
2030
2031         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2032                                               f+i_coord_offset,fshift+i_shift_offset);
2033
2034         /* Increment number of inner iterations */
2035         inneriter                  += j_index_end - j_index_start;
2036
2037         /* Outer loop uses 18 flops */
2038     }
2039
2040     /* Increment number of outer iterations */
2041     outeriter        += nri;
2042
2043     /* Update outer/inner flops */
2044
2045     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*358);
2046 }