src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSh_VdwLJEwSh_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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  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
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  31  *
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     int              vdwjidx1A,vdwjidx1B;
  88     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  89     int              vdwjidx2A,vdwjidx2B;
  90     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  91     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  93     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  94     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  96     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  97     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  99     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 100     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     int              nvdwtype;
 103     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 104     int              *vdwtype;
 105     real             *vdwparam;
 106     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 107     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 108     _fjsp_v2r8           c6grid_00;
 109     _fjsp_v2r8           c6grid_01;
 110     _fjsp_v2r8           c6grid_02;
 111     _fjsp_v2r8           c6grid_10;
 112     _fjsp_v2r8           c6grid_11;
 113     _fjsp_v2r8           c6grid_12;
 114     _fjsp_v2r8           c6grid_20;
 115     _fjsp_v2r8           c6grid_21;
 116     _fjsp_v2r8           c6grid_22;
 117     real                 *vdwgridparam;
 118     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 119     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 120     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 121     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 122     real             *ewtab;
 123     _fjsp_v2r8       itab_tmp;
 124     _fjsp_v2r8       dummy_mask,cutoff_mask;
 125     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 126     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 127     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 128
 129     x                = xx[0];
 130     f                = ff[0];
 131
 132     nri              = nlist->nri;
 133     iinr             = nlist->iinr;
 134     jindex           = nlist->jindex;
 135     jjnr             = nlist->jjnr;
 136     shiftidx         = nlist->shift;
 137     gid              = nlist->gid;
 138     shiftvec         = fr->shift_vec[0];
 139     fshift           = fr->fshift[0];
 140     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 141     charge           = mdatoms->chargeA;
 142     nvdwtype         = fr->ntype;
 143     vdwparam         = fr->nbfp;
 144     vdwtype          = mdatoms->typeA;
 145     vdwgridparam     = fr->ljpme_c6grid;
 146     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 147     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 148     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 149
 150     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 151     ewtab            = fr->ic->tabq_coul_FDV0;
 152     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 153     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 154
 155     /* Setup water-specific parameters */
 156     inr              = nlist->iinr[0];
 157     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 158     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 159     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 160     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 161
 162     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 163     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 164     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 165     vdwjidx0A        = 2*vdwtype[inr+0];
 166     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 167     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 168     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 169     c6grid_00        = gmx_fjsp_set1_v2r8(vdwgridparam[vdwioffset0+vdwjidx0A]);
 170     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 171     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 172     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 173     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 174     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 175     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 176     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 177     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 178
 179     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 180     rcutoff_scalar   = fr->rcoulomb;
 181     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 182     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 183
 184     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 185     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 186
 187     /* Avoid stupid compiler warnings */
 188     jnrA = jnrB = 0;
 189     j_coord_offsetA = 0;
 190     j_coord_offsetB = 0;
 191
 192     outeriter        = 0;
 193     inneriter        = 0;
 194
 195     /* Start outer loop over neighborlists */
 196     for(iidx=0; iidx<nri; iidx++)
 197     {
 198         /* Load shift vector for this list */
 199         i_shift_offset   = DIM*shiftidx[iidx];
 200
 201         /* Load limits for loop over neighbors */
 202         j_index_start    = jindex[iidx];
 203         j_index_end      = jindex[iidx+1];
 204
 205         /* Get outer coordinate index */
 206         inr              = iinr[iidx];
 207         i_coord_offset   = DIM*inr;
 208
 209         /* Load i particle coords and add shift vector */
 210         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 211                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 212
 213         fix0             = _fjsp_setzero_v2r8();
 214         fiy0             = _fjsp_setzero_v2r8();
 215         fiz0             = _fjsp_setzero_v2r8();
 216         fix1             = _fjsp_setzero_v2r8();
 217         fiy1             = _fjsp_setzero_v2r8();
 218         fiz1             = _fjsp_setzero_v2r8();
 219         fix2             = _fjsp_setzero_v2r8();
 220         fiy2             = _fjsp_setzero_v2r8();
 221         fiz2             = _fjsp_setzero_v2r8();
 222
 223         /* Reset potential sums */
 224         velecsum         = _fjsp_setzero_v2r8();
 225         vvdwsum          = _fjsp_setzero_v2r8();
 226
 227         /* Start inner kernel loop */
 228         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 229         {
 230
 231             /* Get j neighbor index, and coordinate index */
 232             jnrA             = jjnr[jidx];
 233             jnrB             = jjnr[jidx+1];
 234             j_coord_offsetA  = DIM*jnrA;
 235             j_coord_offsetB  = DIM*jnrB;
 236
 237             /* load j atom coordinates */
 238             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 239                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 240
 241             /* Calculate displacement vector */
 242             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 243             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 244             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 245             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 246             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 247             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 248             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 249             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 250             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 251             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 252             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 253             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 254             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 255             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 256             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 257             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 258             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 259             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 260             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 261             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 262             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 263             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 264             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 265             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 266             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 267             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 268             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 269
 270             /* Calculate squared distance and things based on it */
 271             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 272             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 273             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 274             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 275             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 276             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 277             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 278             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 279             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 280
 281             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 282             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 283             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 284             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 285             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 286             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 287             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 288             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 289             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 290
 291             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 292             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 293             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 294             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 295             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 296             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 297             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 298             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 299             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 300
 301             fjx0             = _fjsp_setzero_v2r8();
 302             fjy0             = _fjsp_setzero_v2r8();
 303             fjz0             = _fjsp_setzero_v2r8();
 304             fjx1             = _fjsp_setzero_v2r8();
 305             fjy1             = _fjsp_setzero_v2r8();
 306             fjz1             = _fjsp_setzero_v2r8();
 307             fjx2             = _fjsp_setzero_v2r8();
 308             fjy2             = _fjsp_setzero_v2r8();
 309             fjz2             = _fjsp_setzero_v2r8();
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 316             {
 317
 318             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 319
 320             /* EWALD ELECTROSTATICS */
 321
 322             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 323             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 324             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 325             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 326             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 327
 328             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 329             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 330             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 331             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 332             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 333             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 334             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 335             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 336             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 337             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 338
 339             /* Analytical LJ-PME */
 340             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 341             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 342             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 343             exponent         = gmx_simd_exp_d(-ewcljrsq);
 344             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 345             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 346             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 347             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 348             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 349             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 350                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 351             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 352             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 353
 354             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 355
 356             /* Update potential sum for this i atom from the interaction with this j atom. */
 357             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 358             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 359             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 360             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 361
 362             fscal            = _fjsp_add_v2r8(felec,fvdw);
 363
 364             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 365
 366             /* Update vectorial force */
 367             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 368             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 369             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 370
 371             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 372             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 373             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 374
 375             }
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 382             {
 383
 384             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 385
 386             /* EWALD ELECTROSTATICS */
 387
 388             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 389             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
 390             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 391             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 392             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 393
 394             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 395             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 396             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 397             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 398             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 399             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 400             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 401             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 402             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
 403             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
 404
 405             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 406
 407             /* Update potential sum for this i atom from the interaction with this j atom. */
 408             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 409             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 410
 411             fscal            = felec;
 412
 413             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 414
 415             /* Update vectorial force */
 416             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 417             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 418             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 419
 420             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 421             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 422             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 423
 424             }
 425
 426             /**************************
 427              * CALCULATE INTERACTIONS *
 428              **************************/
 429
 430             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 431             {
 432
 433             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 434
 435             /* EWALD ELECTROSTATICS */
 436
 437             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 438             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
 439             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 440             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 441             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 442
 443             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 444             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 445             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 446             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 447             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 448             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 449             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 450             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 451             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
 452             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
 453
 454             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
 455
 456             /* Update potential sum for this i atom from the interaction with this j atom. */
 457             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 458             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 459
 460             fscal            = felec;
 461
 462             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 463
 464             /* Update vectorial force */
 465             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 466             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 467             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 468
 469             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 470             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 471             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 472
 473             }
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 480             {
 481
 482             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
 483
 484             /* EWALD ELECTROSTATICS */
 485
 486             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 487             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
 488             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 489             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 490             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 491
 492             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 493             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 494             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 495             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 496             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 497             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 498             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 499             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 500             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
 501             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
 502
 503             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 504
 505             /* Update potential sum for this i atom from the interaction with this j atom. */
 506             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 507             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 508
 509             fscal            = felec;
 510
 511             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 512
 513             /* Update vectorial force */
 514             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 515             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 516             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 517
 518             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 519             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 520             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 521
 522             }
 523
 524             /**************************
 525              * CALCULATE INTERACTIONS *
 526              **************************/
 527
 528             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 529             {
 530
 531             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
 532
 533             /* EWALD ELECTROSTATICS */
 534
 535             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 536             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
 537             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 538             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 539             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 540
 541             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 542             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 543             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 544             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 545             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 546             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 547             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 548             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 549             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
 550             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
 551
 552             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 553
 554             /* Update potential sum for this i atom from the interaction with this j atom. */
 555             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 556             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 557
 558             fscal            = felec;
 559
 560             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 561
 562             /* Update vectorial force */
 563             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 564             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 565             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 566
 567             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 568             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 569             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 570
 571             }
 572
 573             /**************************
 574              * CALCULATE INTERACTIONS *
 575              **************************/
 576
 577             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 578             {
 579
 580             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
 581
 582             /* EWALD ELECTROSTATICS */
 583
 584             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 585             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
 586             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 587             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 588             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 589
 590             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 591             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 592             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 593             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 594             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 595             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 596             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 597             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 598             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
 599             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
 600
 601             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 602
 603             /* Update potential sum for this i atom from the interaction with this j atom. */
 604             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 605             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 606
 607             fscal            = felec;
 608
 609             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 610
 611             /* Update vectorial force */
 612             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 613             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 614             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 615
 616             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 617             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 618             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 619
 620             }
 621
 622             /**************************
 623              * CALCULATE INTERACTIONS *
 624              **************************/
 625
 626             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 627             {
 628
 629             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
 630
 631             /* EWALD ELECTROSTATICS */
 632
 633             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 634             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
 635             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 636             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 637             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 638
 639             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 640             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 641             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 642             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 643             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 644             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 645             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 646             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 647             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
 648             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
 649
 650             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 651
 652             /* Update potential sum for this i atom from the interaction with this j atom. */
 653             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 654             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 655
 656             fscal            = felec;
 657
 658             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 659
 660             /* Update vectorial force */
 661             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 662             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 663             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 664
 665             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 666             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 667             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 668
 669             }
 670
 671             /**************************
 672              * CALCULATE INTERACTIONS *
 673              **************************/
 674
 675             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 676             {
 677
 678             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
 679
 680             /* EWALD ELECTROSTATICS */
 681
 682             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 683             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
 684             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 685             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 686             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 687
 688             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 689             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 690             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 691             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 692             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 693             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 694             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 695             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 696             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
 697             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
 698
 699             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 700
 701             /* Update potential sum for this i atom from the interaction with this j atom. */
 702             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 703             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 704
 705             fscal            = felec;
 706
 707             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 708
 709             /* Update vectorial force */
 710             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 711             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 712             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 713
 714             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 715             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 716             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 717
 718             }
 719
 720             /**************************
 721              * CALCULATE INTERACTIONS *
 722              **************************/
 723
 724             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
 725             {
 726
 727             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
 728
 729             /* EWALD ELECTROSTATICS */
 730
 731             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 732             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
 733             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 734             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 735             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 736
 737             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 738             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 739             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 740             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 741             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 742             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 743             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 744             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 745             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
 746             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
 747
 748             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
 749
 750             /* Update potential sum for this i atom from the interaction with this j atom. */
 751             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 752             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 753
 754             fscal            = felec;
 755
 756             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 757
 758             /* Update vectorial force */
 759             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 760             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 761             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 762
 763             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 764             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 765             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 766
 767             }
 768
 769             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 770
 771             /* Inner loop uses 471 flops */
 772         }
 773
 774         if(jidx<j_index_end)
 775         {
 776
 777             jnrA             = jjnr[jidx];
 778             j_coord_offsetA  = DIM*jnrA;
 779
 780             /* load j atom coordinates */
 781             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 782                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 783
 784             /* Calculate displacement vector */
 785             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 786             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 787             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 788             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 789             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 790             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 791             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 792             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 793             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 794             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 795             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 796             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 797             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 798             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 799             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 800             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 801             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 802             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 803             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 804             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 805             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 806             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 807             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 808             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 809             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 810             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 811             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 812
 813             /* Calculate squared distance and things based on it */
 814             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 815             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 816             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 817             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 818             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 819             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 820             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 821             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 822             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 823
 824             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 825             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 826             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 827             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 828             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 829             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 830             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 831             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 832             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 833
 834             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 835             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 836             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 837             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 838             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 839             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 840             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 841             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 842             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 843
 844             fjx0             = _fjsp_setzero_v2r8();
 845             fjy0             = _fjsp_setzero_v2r8();
 846             fjz0             = _fjsp_setzero_v2r8();
 847             fjx1             = _fjsp_setzero_v2r8();
 848             fjy1             = _fjsp_setzero_v2r8();
 849             fjz1             = _fjsp_setzero_v2r8();
 850             fjx2             = _fjsp_setzero_v2r8();
 851             fjy2             = _fjsp_setzero_v2r8();
 852             fjz2             = _fjsp_setzero_v2r8();
 853
 854             /**************************
 855              * CALCULATE INTERACTIONS *
 856              **************************/
 857
 858             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 859             {
 860
 861             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 862
 863             /* EWALD ELECTROSTATICS */
 864
 865             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 866             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 867             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 868             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 869             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 870
 871             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 872             ewtabD           = _fjsp_setzero_v2r8();
 873             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 874             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 875             ewtabFn          = _fjsp_setzero_v2r8();
 876             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 877             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 878             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 879             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 880             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 881
 882             /* Analytical LJ-PME */
 883             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 884             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 885             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 886             exponent         = gmx_simd_exp_d(-ewcljrsq);
 887             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 888             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 889             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 890             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 891             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 892             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 893                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 894             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 895             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 896
 897             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 898
 899             /* Update potential sum for this i atom from the interaction with this j atom. */
 900             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 901             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 902             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 903             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 904             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 905             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 906
 907             fscal            = _fjsp_add_v2r8(felec,fvdw);
 908
 909             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 910
 911             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 912
 913             /* Update vectorial force */
 914             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 915             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 916             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 917
 918             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 919             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 920             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 921
 922             }
 923
 924             /**************************
 925              * CALCULATE INTERACTIONS *
 926              **************************/
 927
 928             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 929             {
 930
 931             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
 932
 933             /* EWALD ELECTROSTATICS */
 934
 935             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 936             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
 937             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 938             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 939             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 940
 941             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 942             ewtabD           = _fjsp_setzero_v2r8();
 943             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 944             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 945             ewtabFn          = _fjsp_setzero_v2r8();
 946             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 947             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 948             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 949             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv01,sh_ewald),velec));
 950             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
 951
 952             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 953
 954             /* Update potential sum for this i atom from the interaction with this j atom. */
 955             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 956             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 957             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 958
 959             fscal            = felec;
 960
 961             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 962
 963             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 964
 965             /* Update vectorial force */
 966             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 967             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 968             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 969
 970             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 971             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 972             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 973
 974             }
 975
 976             /**************************
 977              * CALCULATE INTERACTIONS *
 978              **************************/
 979
 980             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 981             {
 982
 983             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
 984
 985             /* EWALD ELECTROSTATICS */
 986
 987             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 988             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
 989             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 990             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 991             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 992
 993             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 994             ewtabD           = _fjsp_setzero_v2r8();
 995             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 996             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 997             ewtabFn          = _fjsp_setzero_v2r8();
 998             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 999             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1000             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1001             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv02,sh_ewald),velec));
1002             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1003
1004             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1005
1006             /* Update potential sum for this i atom from the interaction with this j atom. */
1007             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1008             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1009             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1010
1011             fscal            = felec;
1012
1013             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1014
1015             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1016
1017             /* Update vectorial force */
1018             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1019             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1020             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1021
1022             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1023             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1024             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1025
1026             }
1027
1028             /**************************
1029              * CALCULATE INTERACTIONS *
1030              **************************/
1031
1032             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1033             {
1034
1035             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1036
1037             /* EWALD ELECTROSTATICS */
1038
1039             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1040             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1041             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1042             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1043             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1044
1045             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1046             ewtabD           = _fjsp_setzero_v2r8();
1047             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1048             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1049             ewtabFn          = _fjsp_setzero_v2r8();
1050             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1051             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1052             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1053             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv10,sh_ewald),velec));
1054             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1055
1056             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1057
1058             /* Update potential sum for this i atom from the interaction with this j atom. */
1059             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1060             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1061             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1062
1063             fscal            = felec;
1064
1065             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1066
1067             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1068
1069             /* Update vectorial force */
1070             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1071             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1072             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1073
1074             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1075             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1076             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1077
1078             }
1079
1080             /**************************
1081              * CALCULATE INTERACTIONS *
1082              **************************/
1083
1084             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1085             {
1086
1087             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1088
1089             /* EWALD ELECTROSTATICS */
1090
1091             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1093             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1094             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1095             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1096
1097             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1098             ewtabD           = _fjsp_setzero_v2r8();
1099             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1100             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1101             ewtabFn          = _fjsp_setzero_v2r8();
1102             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1103             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1104             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1105             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv11,sh_ewald),velec));
1106             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1107
1108             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1109
1110             /* Update potential sum for this i atom from the interaction with this j atom. */
1111             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1112             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1113             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1114
1115             fscal            = felec;
1116
1117             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1118
1119             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1120
1121             /* Update vectorial force */
1122             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1123             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1124             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1125
1126             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1127             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1128             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1129
1130             }
1131
1132             /**************************
1133              * CALCULATE INTERACTIONS *
1134              **************************/
1135
1136             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1137             {
1138
1139             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1140
1141             /* EWALD ELECTROSTATICS */
1142
1143             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1144             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
1145             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1146             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1147             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1148
1149             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1150             ewtabD           = _fjsp_setzero_v2r8();
1151             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1152             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1153             ewtabFn          = _fjsp_setzero_v2r8();
1154             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1155             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1156             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1157             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv12,sh_ewald),velec));
1158             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1159
1160             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1161
1162             /* Update potential sum for this i atom from the interaction with this j atom. */
1163             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1164             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1165             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1166
1167             fscal            = felec;
1168
1169             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1170
1171             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1172
1173             /* Update vectorial force */
1174             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1175             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1176             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1177
1178             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1179             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1180             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1181
1182             }
1183
1184             /**************************
1185              * CALCULATE INTERACTIONS *
1186              **************************/
1187
1188             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1189             {
1190
1191             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1192
1193             /* EWALD ELECTROSTATICS */
1194
1195             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1196             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1197             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1198             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1199             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1200
1201             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1202             ewtabD           = _fjsp_setzero_v2r8();
1203             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1204             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1205             ewtabFn          = _fjsp_setzero_v2r8();
1206             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1207             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1208             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1209             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv20,sh_ewald),velec));
1210             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1211
1212             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1213
1214             /* Update potential sum for this i atom from the interaction with this j atom. */
1215             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1216             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1217             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1218
1219             fscal            = felec;
1220
1221             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1222
1223             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1224
1225             /* Update vectorial force */
1226             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1227             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1228             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1229
1230             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1231             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1232             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1233
1234             }
1235
1236             /**************************
1237              * CALCULATE INTERACTIONS *
1238              **************************/
1239
1240             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1241             {
1242
1243             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1244
1245             /* EWALD ELECTROSTATICS */
1246
1247             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1248             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1249             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1250             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1251             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1252
1253             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1254             ewtabD           = _fjsp_setzero_v2r8();
1255             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1256             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1257             ewtabFn          = _fjsp_setzero_v2r8();
1258             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1259             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1260             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1261             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv21,sh_ewald),velec));
1262             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1263
1264             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1265
1266             /* Update potential sum for this i atom from the interaction with this j atom. */
1267             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1268             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1269             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1270
1271             fscal            = felec;
1272
1273             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1274
1275             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1276
1277             /* Update vectorial force */
1278             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1279             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1280             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1281
1282             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1283             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1284             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1285
1286             }
1287
1288             /**************************
1289              * CALCULATE INTERACTIONS *
1290              **************************/
1291
1292             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1293             {
1294
1295             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1296
1297             /* EWALD ELECTROSTATICS */
1298
1299             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1300             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1301             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1302             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1303             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1304
1305             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
1306             ewtabD           = _fjsp_setzero_v2r8();
1307             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
1308             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
1309             ewtabFn          = _fjsp_setzero_v2r8();
1310             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
1311             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
1312             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
1313             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv22,sh_ewald),velec));
1314             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1315
1316             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1317
1318             /* Update potential sum for this i atom from the interaction with this j atom. */
1319             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1320             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1321             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1322
1323             fscal            = felec;
1324
1325             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1326
1327             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1328
1329             /* Update vectorial force */
1330             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1331             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1332             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1333
1334             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1335             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1336             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1337
1338             }
1339
1340             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1341
1342             /* Inner loop uses 471 flops */
1343         }
1344
1345         /* End of innermost loop */
1346
1347         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1348                                               f+i_coord_offset,fshift+i_shift_offset);
1349
1350         ggid                        = gid[iidx];
1351         /* Update potential energies */
1352         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1353         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1354
1355         /* Increment number of inner iterations */
1356         inneriter                  += j_index_end - j_index_start;
1357
1358         /* Outer loop uses 20 flops */
1359     }
1360
1361     /* Increment number of outer iterations */
1362     outeriter        += nri;
1363
1364     /* Update outer/inner flops */
1365
1366     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*471);
1367 }
1368 /*
1369  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sparc64_hpc_ace_double
1370  * Electrostatics interaction: Ewald
1371  * VdW interaction:            LJEwald
1372  * Geometry:                   Water3-Water3
1373  * Calculate force/pot:        Force
1374  */
1375 void
1376 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_sparc64_hpc_ace_double
1377                     (t_nblist                    * gmx_restrict       nlist,
1378                      rvec                        * gmx_restrict          xx,
1379                      rvec                        * gmx_restrict          ff,
1380                      t_forcerec                  * gmx_restrict          fr,
1381                      t_mdatoms                   * gmx_restrict     mdatoms,
1382                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1383                      t_nrnb                      * gmx_restrict        nrnb)
1384 {
1385     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1386      * just 0 for non-waters.
1387      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1388      * jnr indices corresponding to data put in the four positions in the SIMD register.
1389      */
1390     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1391     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1392     int              jnrA,jnrB;
1393     int              j_coord_offsetA,j_coord_offsetB;
1394     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1395     real             rcutoff_scalar;
1396     real             *shiftvec,*fshift,*x,*f;
1397     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1398     int              vdwioffset0;
1399     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1400     int              vdwioffset1;
1401     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1402     int              vdwioffset2;
1403     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1404     int              vdwjidx0A,vdwjidx0B;
1405     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1406     int              vdwjidx1A,vdwjidx1B;
1407     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1408     int              vdwjidx2A,vdwjidx2B;
1409     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1410     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1411     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1412     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1413     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1414     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1415     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1416     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1417     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1418     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1419     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1420     real             *charge;
1421     int              nvdwtype;
1422     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1423     int              *vdwtype;
1424     real             *vdwparam;
1425     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1426     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1427     _fjsp_v2r8           c6grid_00;
1428     _fjsp_v2r8           c6grid_01;
1429     _fjsp_v2r8           c6grid_02;
1430     _fjsp_v2r8           c6grid_10;
1431     _fjsp_v2r8           c6grid_11;
1432     _fjsp_v2r8           c6grid_12;
1433     _fjsp_v2r8           c6grid_20;
1434     _fjsp_v2r8           c6grid_21;
1435     _fjsp_v2r8           c6grid_22;
1436     real                 *vdwgridparam;
1437     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1438     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
1439     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
1440     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1441     real             *ewtab;
1442     _fjsp_v2r8       itab_tmp;
1443     _fjsp_v2r8       dummy_mask,cutoff_mask;
1444     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1445     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1446     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1447
1448     x                = xx[0];
1449     f                = ff[0];
1450
1451     nri              = nlist->nri;
1452     iinr             = nlist->iinr;
1453     jindex           = nlist->jindex;
1454     jjnr             = nlist->jjnr;
1455     shiftidx         = nlist->shift;
1456     gid              = nlist->gid;
1457     shiftvec         = fr->shift_vec[0];
1458     fshift           = fr->fshift[0];
1459     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1460     charge           = mdatoms->chargeA;
1461     nvdwtype         = fr->ntype;
1462     vdwparam         = fr->nbfp;
1463     vdwtype          = mdatoms->typeA;
1464     vdwgridparam     = fr->ljpme_c6grid;
1465     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
1466     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
1467     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
1468
1469     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
1470     ewtab            = fr->ic->tabq_coul_F;
1471     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
1472     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
1473
1474     /* Setup water-specific parameters */
1475     inr              = nlist->iinr[0];
1476     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1477     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1478     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1479     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1480
1481     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
1482     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1483     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1484     vdwjidx0A        = 2*vdwtype[inr+0];
1485     qq00             = _fjsp_mul_v2r8(iq0,jq0);
1486     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1487     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1488     c6grid_00        = gmx_fjsp_set1_v2r8(vdwgridparam[vdwioffset0+vdwjidx0A]);
1489     qq01             = _fjsp_mul_v2r8(iq0,jq1);
1490     qq02             = _fjsp_mul_v2r8(iq0,jq2);
1491     qq10             = _fjsp_mul_v2r8(iq1,jq0);
1492     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1493     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1494     qq20             = _fjsp_mul_v2r8(iq2,jq0);
1495     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1496     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1497
1498     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1499     rcutoff_scalar   = fr->rcoulomb;
1500     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1501     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
1502
1503     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
1504     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
1505
1506     /* Avoid stupid compiler warnings */
1507     jnrA = jnrB = 0;
1508     j_coord_offsetA = 0;
1509     j_coord_offsetB = 0;
1510
1511     outeriter        = 0;
1512     inneriter        = 0;
1513
1514     /* Start outer loop over neighborlists */
1515     for(iidx=0; iidx<nri; iidx++)
1516     {
1517         /* Load shift vector for this list */
1518         i_shift_offset   = DIM*shiftidx[iidx];
1519
1520         /* Load limits for loop over neighbors */
1521         j_index_start    = jindex[iidx];
1522         j_index_end      = jindex[iidx+1];
1523
1524         /* Get outer coordinate index */
1525         inr              = iinr[iidx];
1526         i_coord_offset   = DIM*inr;
1527
1528         /* Load i particle coords and add shift vector */
1529         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1530                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1531
1532         fix0             = _fjsp_setzero_v2r8();
1533         fiy0             = _fjsp_setzero_v2r8();
1534         fiz0             = _fjsp_setzero_v2r8();
1535         fix1             = _fjsp_setzero_v2r8();
1536         fiy1             = _fjsp_setzero_v2r8();
1537         fiz1             = _fjsp_setzero_v2r8();
1538         fix2             = _fjsp_setzero_v2r8();
1539         fiy2             = _fjsp_setzero_v2r8();
1540         fiz2             = _fjsp_setzero_v2r8();
1541
1542         /* Start inner kernel loop */
1543         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1544         {
1545
1546             /* Get j neighbor index, and coordinate index */
1547             jnrA             = jjnr[jidx];
1548             jnrB             = jjnr[jidx+1];
1549             j_coord_offsetA  = DIM*jnrA;
1550             j_coord_offsetB  = DIM*jnrB;
1551
1552             /* load j atom coordinates */
1553             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1554                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1555
1556             /* Calculate displacement vector */
1557             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1558             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1559             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1560             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1561             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1562             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1563             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1564             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1565             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1566             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1567             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1568             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1569             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1570             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1571             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1572             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1573             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1574             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1575             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1576             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1577             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1578             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1579             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1580             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1581             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1582             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1583             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1584
1585             /* Calculate squared distance and things based on it */
1586             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1587             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1588             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1589             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1590             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1591             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1592             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1593             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1594             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1595
1596             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1597             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1598             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1599             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1600             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1601             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1602             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1603             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1604             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1605
1606             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1607             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1608             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1609             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1610             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1611             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1612             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1613             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1614             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1615
1616             fjx0             = _fjsp_setzero_v2r8();
1617             fjy0             = _fjsp_setzero_v2r8();
1618             fjz0             = _fjsp_setzero_v2r8();
1619             fjx1             = _fjsp_setzero_v2r8();
1620             fjy1             = _fjsp_setzero_v2r8();
1621             fjz1             = _fjsp_setzero_v2r8();
1622             fjx2             = _fjsp_setzero_v2r8();
1623             fjy2             = _fjsp_setzero_v2r8();
1624             fjz2             = _fjsp_setzero_v2r8();
1625
1626             /**************************
1627              * CALCULATE INTERACTIONS *
1628              **************************/
1629
1630             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1631             {
1632
1633             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1634
1635             /* EWALD ELECTROSTATICS */
1636
1637             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1638             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
1639             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1640             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1641             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1642
1643             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1644                                          &ewtabF,&ewtabFn);
1645             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1646             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
1647
1648             /* Analytical LJ-PME */
1649             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1650             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
1651             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
1652             exponent         = gmx_simd_exp_d(-ewcljrsq);
1653             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1654             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
1655             /* f6A = 6 * C6grid * (1 - poly) */
1656             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
1657             /* f6B = C6grid * exponent * beta^6 */
1658             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
1659             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1660             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1661
1662             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1663
1664             fscal            = _fjsp_add_v2r8(felec,fvdw);
1665
1666             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1667
1668             /* Update vectorial force */
1669             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1670             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1671             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1672
1673             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1674             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1675             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1676
1677             }
1678
1679             /**************************
1680              * CALCULATE INTERACTIONS *
1681              **************************/
1682
1683             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1684             {
1685
1686             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
1687
1688             /* EWALD ELECTROSTATICS */
1689
1690             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1691             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
1692             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1693             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1694             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1695
1696             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1697                                          &ewtabF,&ewtabFn);
1698             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1699             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
1700
1701             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1702
1703             fscal            = felec;
1704
1705             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1706
1707             /* Update vectorial force */
1708             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1709             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1710             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1711
1712             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1713             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1714             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1715
1716             }
1717
1718             /**************************
1719              * CALCULATE INTERACTIONS *
1720              **************************/
1721
1722             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1723             {
1724
1725             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
1726
1727             /* EWALD ELECTROSTATICS */
1728
1729             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1730             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
1731             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1732             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1733             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1734
1735             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1736                                          &ewtabF,&ewtabFn);
1737             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1738             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
1739
1740             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1741
1742             fscal            = felec;
1743
1744             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1745
1746             /* Update vectorial force */
1747             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1748             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1749             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1750
1751             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1752             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1753             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1754
1755             }
1756
1757             /**************************
1758              * CALCULATE INTERACTIONS *
1759              **************************/
1760
1761             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1762             {
1763
1764             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
1765
1766             /* EWALD ELECTROSTATICS */
1767
1768             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1769             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
1770             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1771             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1772             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1773
1774             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1775                                          &ewtabF,&ewtabFn);
1776             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1777             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
1778
1779             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1780
1781             fscal            = felec;
1782
1783             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1784
1785             /* Update vectorial force */
1786             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1787             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1788             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1789
1790             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1791             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1792             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1793
1794             }
1795
1796             /**************************
1797              * CALCULATE INTERACTIONS *
1798              **************************/
1799
1800             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1801             {
1802
1803             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
1804
1805             /* EWALD ELECTROSTATICS */
1806
1807             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1808             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
1809             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1810             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1811             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1812
1813             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1814                                          &ewtabF,&ewtabFn);
1815             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1816             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
1817
1818             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1819
1820             fscal            = felec;
1821
1822             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1823
1824             /* Update vectorial force */
1825             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1826             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1827             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1828
1829             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1830             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1831             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1832
1833             }
1834
1835             /**************************
1836              * CALCULATE INTERACTIONS *
1837              **************************/
1838
1839             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1840             {
1841
1842             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
1843
1844             /* EWALD ELECTROSTATICS */
1845
1846             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1847             ewrt             = _fjsp_mul_v2r8(r12,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_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1853                                          &ewtabF,&ewtabFn);
1854             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1855             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
1856
1857             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1858
1859             fscal            = felec;
1860
1861             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1862
1863             /* Update vectorial force */
1864             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1865             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1866             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1867
1868             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1869             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1870             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1871
1872             }
1873
1874             /**************************
1875              * CALCULATE INTERACTIONS *
1876              **************************/
1877
1878             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1879             {
1880
1881             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
1882
1883             /* EWALD ELECTROSTATICS */
1884
1885             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1886             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
1887             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1888             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1889             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1890
1891             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1892                                          &ewtabF,&ewtabFn);
1893             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1894             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
1895
1896             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1897
1898             fscal            = felec;
1899
1900             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1901
1902             /* Update vectorial force */
1903             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1904             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1905             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1906
1907             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1908             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1909             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1910
1911             }
1912
1913             /**************************
1914              * CALCULATE INTERACTIONS *
1915              **************************/
1916
1917             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1918             {
1919
1920             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
1921
1922             /* EWALD ELECTROSTATICS */
1923
1924             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1925             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
1926             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1927             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1928             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1929
1930             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1931                                          &ewtabF,&ewtabFn);
1932             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1933             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
1934
1935             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1936
1937             fscal            = felec;
1938
1939             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1940
1941             /* Update vectorial force */
1942             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1943             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1944             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1945
1946             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1947             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1948             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1949
1950             }
1951
1952             /**************************
1953              * CALCULATE INTERACTIONS *
1954              **************************/
1955
1956             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1957             {
1958
1959             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
1960
1961             /* EWALD ELECTROSTATICS */
1962
1963             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1964             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
1965             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
1966             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
1967             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
1968
1969             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
1970                                          &ewtabF,&ewtabFn);
1971             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
1972             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
1973
1974             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1975
1976             fscal            = felec;
1977
1978             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1979
1980             /* Update vectorial force */
1981             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1982             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1983             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1984
1985             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1986             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1987             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1988
1989             }
1990
1991             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1992
1993             /* Inner loop uses 400 flops */
1994         }
1995
1996         if(jidx<j_index_end)
1997         {
1998
1999             jnrA             = jjnr[jidx];
2000             j_coord_offsetA  = DIM*jnrA;
2001
2002             /* load j atom coordinates */
2003             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
2004                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2005
2006             /* Calculate displacement vector */
2007             dx00             = _fjsp_sub_v2r8(ix0,jx0);
2008             dy00             = _fjsp_sub_v2r8(iy0,jy0);
2009             dz00             = _fjsp_sub_v2r8(iz0,jz0);
2010             dx01             = _fjsp_sub_v2r8(ix0,jx1);
2011             dy01             = _fjsp_sub_v2r8(iy0,jy1);
2012             dz01             = _fjsp_sub_v2r8(iz0,jz1);
2013             dx02             = _fjsp_sub_v2r8(ix0,jx2);
2014             dy02             = _fjsp_sub_v2r8(iy0,jy2);
2015             dz02             = _fjsp_sub_v2r8(iz0,jz2);
2016             dx10             = _fjsp_sub_v2r8(ix1,jx0);
2017             dy10             = _fjsp_sub_v2r8(iy1,jy0);
2018             dz10             = _fjsp_sub_v2r8(iz1,jz0);
2019             dx11             = _fjsp_sub_v2r8(ix1,jx1);
2020             dy11             = _fjsp_sub_v2r8(iy1,jy1);
2021             dz11             = _fjsp_sub_v2r8(iz1,jz1);
2022             dx12             = _fjsp_sub_v2r8(ix1,jx2);
2023             dy12             = _fjsp_sub_v2r8(iy1,jy2);
2024             dz12             = _fjsp_sub_v2r8(iz1,jz2);
2025             dx20             = _fjsp_sub_v2r8(ix2,jx0);
2026             dy20             = _fjsp_sub_v2r8(iy2,jy0);
2027             dz20             = _fjsp_sub_v2r8(iz2,jz0);
2028             dx21             = _fjsp_sub_v2r8(ix2,jx1);
2029             dy21             = _fjsp_sub_v2r8(iy2,jy1);
2030             dz21             = _fjsp_sub_v2r8(iz2,jz1);
2031             dx22             = _fjsp_sub_v2r8(ix2,jx2);
2032             dy22             = _fjsp_sub_v2r8(iy2,jy2);
2033             dz22             = _fjsp_sub_v2r8(iz2,jz2);
2034
2035             /* Calculate squared distance and things based on it */
2036             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
2037             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
2038             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
2039             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
2040             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
2041             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
2042             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
2043             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
2044             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
2045
2046             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
2047             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
2048             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
2049             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
2050             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
2051             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
2052             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
2053             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
2054             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
2055
2056             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
2057             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
2058             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
2059             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
2060             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
2061             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
2062             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
2063             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
2064             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
2065
2066             fjx0             = _fjsp_setzero_v2r8();
2067             fjy0             = _fjsp_setzero_v2r8();
2068             fjz0             = _fjsp_setzero_v2r8();
2069             fjx1             = _fjsp_setzero_v2r8();
2070             fjy1             = _fjsp_setzero_v2r8();
2071             fjz1             = _fjsp_setzero_v2r8();
2072             fjx2             = _fjsp_setzero_v2r8();
2073             fjy2             = _fjsp_setzero_v2r8();
2074             fjz2             = _fjsp_setzero_v2r8();
2075
2076             /**************************
2077              * CALCULATE INTERACTIONS *
2078              **************************/
2079
2080             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
2081             {
2082
2083             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
2084
2085             /* EWALD ELECTROSTATICS */
2086
2087             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2088             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
2089             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2090             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2091             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2092
2093             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2094             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2095             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
2096
2097             /* Analytical LJ-PME */
2098             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
2099             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
2100             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
2101             exponent         = gmx_simd_exp_d(-ewcljrsq);
2102             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2103             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
2104             /* f6A = 6 * C6grid * (1 - poly) */
2105             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
2106             /* f6B = C6grid * exponent * beta^6 */
2107             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
2108             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2109             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
2110
2111             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
2112
2113             fscal            = _fjsp_add_v2r8(felec,fvdw);
2114
2115             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2116
2117             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2118
2119             /* Update vectorial force */
2120             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
2121             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
2122             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
2123
2124             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
2125             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
2126             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
2127
2128             }
2129
2130             /**************************
2131              * CALCULATE INTERACTIONS *
2132              **************************/
2133
2134             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
2135             {
2136
2137             r01              = _fjsp_mul_v2r8(rsq01,rinv01);
2138
2139             /* EWALD ELECTROSTATICS */
2140
2141             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2142             ewrt             = _fjsp_mul_v2r8(r01,ewtabscale);
2143             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2144             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2145             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2146
2147             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2148             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2149             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq01,rinv01),_fjsp_sub_v2r8(rinvsq01,felec));
2150
2151             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
2152
2153             fscal            = felec;
2154
2155             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2156
2157             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2158
2159             /* Update vectorial force */
2160             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
2161             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
2162             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
2163
2164             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
2165             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
2166             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
2167
2168             }
2169
2170             /**************************
2171              * CALCULATE INTERACTIONS *
2172              **************************/
2173
2174             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
2175             {
2176
2177             r02              = _fjsp_mul_v2r8(rsq02,rinv02);
2178
2179             /* EWALD ELECTROSTATICS */
2180
2181             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2182             ewrt             = _fjsp_mul_v2r8(r02,ewtabscale);
2183             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2184             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2185             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2186
2187             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2188             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2189             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq02,rinv02),_fjsp_sub_v2r8(rinvsq02,felec));
2190
2191             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
2192
2193             fscal            = felec;
2194
2195             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2196
2197             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2198
2199             /* Update vectorial force */
2200             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
2201             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
2202             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
2203
2204             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
2205             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
2206             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
2207
2208             }
2209
2210             /**************************
2211              * CALCULATE INTERACTIONS *
2212              **************************/
2213
2214             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
2215             {
2216
2217             r10              = _fjsp_mul_v2r8(rsq10,rinv10);
2218
2219             /* EWALD ELECTROSTATICS */
2220
2221             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2222             ewrt             = _fjsp_mul_v2r8(r10,ewtabscale);
2223             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2224             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2225             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2226
2227             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2228             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2229             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq10,rinv10),_fjsp_sub_v2r8(rinvsq10,felec));
2230
2231             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
2232
2233             fscal            = felec;
2234
2235             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2236
2237             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2238
2239             /* Update vectorial force */
2240             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
2241             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
2242             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
2243
2244             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
2245             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
2246             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
2247
2248             }
2249
2250             /**************************
2251              * CALCULATE INTERACTIONS *
2252              **************************/
2253
2254             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
2255             {
2256
2257             r11              = _fjsp_mul_v2r8(rsq11,rinv11);
2258
2259             /* EWALD ELECTROSTATICS */
2260
2261             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2262             ewrt             = _fjsp_mul_v2r8(r11,ewtabscale);
2263             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2264             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2265             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2266
2267             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2268             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2269             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq11,rinv11),_fjsp_sub_v2r8(rinvsq11,felec));
2270
2271             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
2272
2273             fscal            = felec;
2274
2275             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2276
2277             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2278
2279             /* Update vectorial force */
2280             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
2281             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
2282             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
2283
2284             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
2285             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
2286             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
2287
2288             }
2289
2290             /**************************
2291              * CALCULATE INTERACTIONS *
2292              **************************/
2293
2294             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
2295             {
2296
2297             r12              = _fjsp_mul_v2r8(rsq12,rinv12);
2298
2299             /* EWALD ELECTROSTATICS */
2300
2301             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2302             ewrt             = _fjsp_mul_v2r8(r12,ewtabscale);
2303             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2304             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2305             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2306
2307             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2308             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2309             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq12,rinv12),_fjsp_sub_v2r8(rinvsq12,felec));
2310
2311             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
2312
2313             fscal            = felec;
2314
2315             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2316
2317             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2318
2319             /* Update vectorial force */
2320             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
2321             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
2322             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
2323
2324             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
2325             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
2326             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
2327
2328             }
2329
2330             /**************************
2331              * CALCULATE INTERACTIONS *
2332              **************************/
2333
2334             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
2335             {
2336
2337             r20              = _fjsp_mul_v2r8(rsq20,rinv20);
2338
2339             /* EWALD ELECTROSTATICS */
2340
2341             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2342             ewrt             = _fjsp_mul_v2r8(r20,ewtabscale);
2343             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2344             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2345             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2346
2347             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2348             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2349             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq20,rinv20),_fjsp_sub_v2r8(rinvsq20,felec));
2350
2351             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
2352
2353             fscal            = felec;
2354
2355             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2356
2357             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2358
2359             /* Update vectorial force */
2360             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
2361             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
2362             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
2363
2364             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
2365             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
2366             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
2367
2368             }
2369
2370             /**************************
2371              * CALCULATE INTERACTIONS *
2372              **************************/
2373
2374             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
2375             {
2376
2377             r21              = _fjsp_mul_v2r8(rsq21,rinv21);
2378
2379             /* EWALD ELECTROSTATICS */
2380
2381             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2382             ewrt             = _fjsp_mul_v2r8(r21,ewtabscale);
2383             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2384             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2385             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2386
2387             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2388             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2389             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq21,rinv21),_fjsp_sub_v2r8(rinvsq21,felec));
2390
2391             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
2392
2393             fscal            = felec;
2394
2395             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2396
2397             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2398
2399             /* Update vectorial force */
2400             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
2401             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
2402             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
2403
2404             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
2405             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
2406             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
2407
2408             }
2409
2410             /**************************
2411              * CALCULATE INTERACTIONS *
2412              **************************/
2413
2414             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
2415             {
2416
2417             r22              = _fjsp_mul_v2r8(rsq22,rinv22);
2418
2419             /* EWALD ELECTROSTATICS */
2420
2421             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2422             ewrt             = _fjsp_mul_v2r8(r22,ewtabscale);
2423             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
2424             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
2425             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
2426
2427             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
2428             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
2429             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq22,rinv22),_fjsp_sub_v2r8(rinvsq22,felec));
2430
2431             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
2432
2433             fscal            = felec;
2434
2435             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
2436
2437             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
2438
2439             /* Update vectorial force */
2440             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
2441             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
2442             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
2443
2444             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
2445             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
2446             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
2447
2448             }
2449
2450             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2451
2452             /* Inner loop uses 400 flops */
2453         }
2454
2455         /* End of innermost loop */
2456
2457         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2458                                               f+i_coord_offset,fshift+i_shift_offset);
2459
2460         /* Increment number of inner iterations */
2461         inneriter                  += j_index_end - j_index_start;
2462
2463         /* Outer loop uses 18 flops */
2464     }
2465
2466     /* Increment number of outer iterations */
2467     outeriter        += nri;
2468
2469     /* Update outer/inner flops */
2470
2471     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*400);
2472 }