src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRFCut_VdwCSTab_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
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            CubicSplineTable
  55  * Geometry:                   Water3-Water3
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sparc64_hpc_ace_double
  60                     (t_nblist                    * gmx_restrict       nlist,
  61                      rvec                        * gmx_restrict          xx,
  62                      rvec                        * gmx_restrict          ff,
  63                      t_forcerec                  * gmx_restrict          fr,
  64                      t_mdatoms                   * gmx_restrict     mdatoms,
  65                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  66                      t_nrnb                      * gmx_restrict        nrnb)
  67 {
  68     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  69      * just 0 for non-waters.
  70      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  71      * jnr indices corresponding to data put in the four positions in the SIMD register.
  72      */
  73     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  74     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  75     int              jnrA,jnrB;
  76     int              j_coord_offsetA,j_coord_offsetB;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  81     int              vdwioffset0;
  82     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  83     int              vdwioffset1;
  84     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  85     int              vdwioffset2;
  86     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  87     int              vdwjidx0A,vdwjidx0B;
  88     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  89     int              vdwjidx1A,vdwjidx1B;
  90     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  91     int              vdwjidx2A,vdwjidx2B;
  92     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  93     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  94     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  95     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  96     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  97     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  98     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  99     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 100     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 101     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 102     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 103     real             *charge;
 104     int              nvdwtype;
 105     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 106     int              *vdwtype;
 107     real             *vdwparam;
 108     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 109     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 110     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 111     real             *vftab;
 112     _fjsp_v2r8       itab_tmp;
 113     _fjsp_v2r8       dummy_mask,cutoff_mask;
 114     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 115     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 116     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 117
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 132     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 133     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     vftab            = kernel_data->table_vdw->data;
 139     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 140
 141     /* Setup water-specific parameters */
 142     inr              = nlist->iinr[0];
 143     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 144     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 145     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 146     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 149     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 150     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 151     vdwjidx0A        = 2*vdwtype[inr+0];
 152     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 153     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 154     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 155     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 156     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 157     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 158     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 159     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 160     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 161     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 162     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 163
 164     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 165     rcutoff_scalar   = fr->rcoulomb;
 166     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 167     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 168
 169     /* Avoid stupid compiler warnings */
 170     jnrA = jnrB = 0;
 171     j_coord_offsetA = 0;
 172     j_coord_offsetB = 0;
 173
 174     outeriter        = 0;
 175     inneriter        = 0;
 176
 177     /* Start outer loop over neighborlists */
 178     for(iidx=0; iidx<nri; iidx++)
 179     {
 180         /* Load shift vector for this list */
 181         i_shift_offset   = DIM*shiftidx[iidx];
 182
 183         /* Load limits for loop over neighbors */
 184         j_index_start    = jindex[iidx];
 185         j_index_end      = jindex[iidx+1];
 186
 187         /* Get outer coordinate index */
 188         inr              = iinr[iidx];
 189         i_coord_offset   = DIM*inr;
 190
 191         /* Load i particle coords and add shift vector */
 192         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 193                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 194
 195         fix0             = _fjsp_setzero_v2r8();
 196         fiy0             = _fjsp_setzero_v2r8();
 197         fiz0             = _fjsp_setzero_v2r8();
 198         fix1             = _fjsp_setzero_v2r8();
 199         fiy1             = _fjsp_setzero_v2r8();
 200         fiz1             = _fjsp_setzero_v2r8();
 201         fix2             = _fjsp_setzero_v2r8();
 202         fiy2             = _fjsp_setzero_v2r8();
 203         fiz2             = _fjsp_setzero_v2r8();
 204
 205         /* Reset potential sums */
 206         velecsum         = _fjsp_setzero_v2r8();
 207         vvdwsum          = _fjsp_setzero_v2r8();
 208
 209         /* Start inner kernel loop */
 210         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 211         {
 212
 213             /* Get j neighbor index, and coordinate index */
 214             jnrA             = jjnr[jidx];
 215             jnrB             = jjnr[jidx+1];
 216             j_coord_offsetA  = DIM*jnrA;
 217             j_coord_offsetB  = DIM*jnrB;
 218
 219             /* load j atom coordinates */
 220             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 221                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 222
 223             /* Calculate displacement vector */
 224             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 225             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 226             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 227             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 228             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 229             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 230             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 231             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 232             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 233             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 234             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 235             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 236             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 237             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 238             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 239             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 240             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 241             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 242             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 243             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 244             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 245             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 246             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 247             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 248             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 249             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 250             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 251
 252             /* Calculate squared distance and things based on it */
 253             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 254             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 255             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 256             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 257             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 258             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 259             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 260             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 261             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 262
 263             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 264             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 265             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 266             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 267             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 268             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 269             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 270             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 271             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 272
 273             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 274             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 275             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 276             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 277             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 278             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 279             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 280             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 281             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 282
 283             fjx0             = _fjsp_setzero_v2r8();
 284             fjy0             = _fjsp_setzero_v2r8();
 285             fjz0             = _fjsp_setzero_v2r8();
 286             fjx1             = _fjsp_setzero_v2r8();
 287             fjy1             = _fjsp_setzero_v2r8();
 288             fjz1             = _fjsp_setzero_v2r8();
 289             fjx2             = _fjsp_setzero_v2r8();
 290             fjy2             = _fjsp_setzero_v2r8();
 291             fjz2             = _fjsp_setzero_v2r8();
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 298             {
 299
 300             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 301
 302             /* Calculate table index by multiplying r with table scale and truncate to integer */
 303             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 304             itab_tmp         = _fjsp_dtox_v2r8(rt);
 305             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 306             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 307             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 308
 309             vfconv.i[0]     *= 8;
 310             vfconv.i[1]     *= 8;
 311
 312             /* REACTION-FIELD ELECTROSTATICS */
 313             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 314             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 315
 316             /* CUBIC SPLINE TABLE DISPERSION */
 317             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 318             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 319             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 320             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 321             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 322             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 323             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 324             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 325             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 326             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 327             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 328
 329             /* CUBIC SPLINE TABLE REPULSION */
 330             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 331             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 332             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 333             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 334             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 335             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 336             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 337             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 338             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 339             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 340             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 341             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 342             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 343
 344             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 348             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 349             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 350             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 351
 352             fscal            = _fjsp_add_v2r8(felec,fvdw);
 353
 354             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 355
 356             /* Update vectorial force */
 357             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 358             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 359             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 360
 361             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 362             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 363             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 364
 365             }
 366
 367             /**************************
 368              * CALCULATE INTERACTIONS *
 369              **************************/
 370
 371             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 372             {
 373
 374             /* REACTION-FIELD ELECTROSTATICS */
 375             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
 376             felec            = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
 377
 378             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 379
 380             /* Update potential sum for this i atom from the interaction with this j atom. */
 381             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 382             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 383
 384             fscal            = felec;
 385
 386             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 387
 388             /* Update vectorial force */
 389             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 390             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 391             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 392
 393             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 394             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 395             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 396
 397             }
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 404             {
 405
 406             /* REACTION-FIELD ELECTROSTATICS */
 407             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
 408             felec            = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
 409
 410             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
 411
 412             /* Update potential sum for this i atom from the interaction with this j atom. */
 413             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 414             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 415
 416             fscal            = felec;
 417
 418             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 419
 420             /* Update vectorial force */
 421             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 422             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 423             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 424
 425             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 426             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 427             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 428
 429             }
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 436             {
 437
 438             /* REACTION-FIELD ELECTROSTATICS */
 439             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 440             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 441
 442             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 443
 444             /* Update potential sum for this i atom from the interaction with this j atom. */
 445             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 446             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 447
 448             fscal            = felec;
 449
 450             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 451
 452             /* Update vectorial force */
 453             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 454             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 455             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 456
 457             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 458             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 459             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 460
 461             }
 462
 463             /**************************
 464              * CALCULATE INTERACTIONS *
 465              **************************/
 466
 467             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 468             {
 469
 470             /* REACTION-FIELD ELECTROSTATICS */
 471             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 472             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 473
 474             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 475
 476             /* Update potential sum for this i atom from the interaction with this j atom. */
 477             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 478             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 483
 484             /* Update vectorial force */
 485             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 486             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 487             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 488
 489             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 490             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 491             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 492
 493             }
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 500             {
 501
 502             /* REACTION-FIELD ELECTROSTATICS */
 503             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 504             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 505
 506             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 510             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 511
 512             fscal            = felec;
 513
 514             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 515
 516             /* Update vectorial force */
 517             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 518             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 519             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 520
 521             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 522             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 523             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 524
 525             }
 526
 527             /**************************
 528              * CALCULATE INTERACTIONS *
 529              **************************/
 530
 531             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 532             {
 533
 534             /* REACTION-FIELD ELECTROSTATICS */
 535             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 536             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 537
 538             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 539
 540             /* Update potential sum for this i atom from the interaction with this j atom. */
 541             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 542             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 543
 544             fscal            = felec;
 545
 546             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 547
 548             /* Update vectorial force */
 549             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 550             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 551             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 552
 553             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 554             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 555             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 556
 557             }
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 564             {
 565
 566             /* REACTION-FIELD ELECTROSTATICS */
 567             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
 568             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
 569
 570             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 571
 572             /* Update potential sum for this i atom from the interaction with this j atom. */
 573             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 574             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 575
 576             fscal            = felec;
 577
 578             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 579
 580             /* Update vectorial force */
 581             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 582             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 583             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 584
 585             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 586             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 587             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 588
 589             }
 590
 591             /**************************
 592              * CALCULATE INTERACTIONS *
 593              **************************/
 594
 595             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
 596             {
 597
 598             /* REACTION-FIELD ELECTROSTATICS */
 599             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
 600             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
 601
 602             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
 603
 604             /* Update potential sum for this i atom from the interaction with this j atom. */
 605             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 606             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 607
 608             fscal            = felec;
 609
 610             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 611
 612             /* Update vectorial force */
 613             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 614             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 615             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 616
 617             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 618             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 619             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 620
 621             }
 622
 623             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 624
 625             /* Inner loop uses 387 flops */
 626         }
 627
 628         if(jidx<j_index_end)
 629         {
 630
 631             jnrA             = jjnr[jidx];
 632             j_coord_offsetA  = DIM*jnrA;
 633
 634             /* load j atom coordinates */
 635             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 636                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 637
 638             /* Calculate displacement vector */
 639             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 640             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 641             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 642             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 643             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 644             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 645             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 646             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 647             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 648             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 649             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 650             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 651             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 652             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 653             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 654             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 655             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 656             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 657             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 658             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 659             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 660             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 661             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 662             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 663             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 664             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 665             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 666
 667             /* Calculate squared distance and things based on it */
 668             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 669             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 670             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 671             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 672             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 673             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 674             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 675             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 676             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 677
 678             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 679             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 680             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 681             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 682             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 683             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 684             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 685             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 686             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 687
 688             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 689             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 690             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 691             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 692             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 693             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 694             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 695             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 696             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 697
 698             fjx0             = _fjsp_setzero_v2r8();
 699             fjy0             = _fjsp_setzero_v2r8();
 700             fjz0             = _fjsp_setzero_v2r8();
 701             fjx1             = _fjsp_setzero_v2r8();
 702             fjy1             = _fjsp_setzero_v2r8();
 703             fjz1             = _fjsp_setzero_v2r8();
 704             fjx2             = _fjsp_setzero_v2r8();
 705             fjy2             = _fjsp_setzero_v2r8();
 706             fjz2             = _fjsp_setzero_v2r8();
 707
 708             /**************************
 709              * CALCULATE INTERACTIONS *
 710              **************************/
 711
 712             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 713             {
 714
 715             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 716
 717             /* Calculate table index by multiplying r with table scale and truncate to integer */
 718             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 719             itab_tmp         = _fjsp_dtox_v2r8(rt);
 720             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 721             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 722             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 723
 724             vfconv.i[0]     *= 8;
 725             vfconv.i[1]     *= 8;
 726
 727             /* REACTION-FIELD ELECTROSTATICS */
 728             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 729             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 730
 731             /* CUBIC SPLINE TABLE DISPERSION */
 732             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 733             F                = _fjsp_setzero_v2r8();
 734             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 735             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 736             H                = _fjsp_setzero_v2r8();
 737             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 738             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 739             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 740             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 741             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 742             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 743
 744             /* CUBIC SPLINE TABLE REPULSION */
 745             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 746             F                = _fjsp_setzero_v2r8();
 747             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 748             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 749             H                = _fjsp_setzero_v2r8();
 750             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 751             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 752             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 753             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 754             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 755             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 756             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 757             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 758
 759             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 760
 761             /* Update potential sum for this i atom from the interaction with this j atom. */
 762             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 763             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 764             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 765             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 766             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 767             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 768
 769             fscal            = _fjsp_add_v2r8(felec,fvdw);
 770
 771             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 772
 773             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 774
 775             /* Update vectorial force */
 776             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 777             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 778             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 779
 780             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 781             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 782             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 783
 784             }
 785
 786             /**************************
 787              * CALCULATE INTERACTIONS *
 788              **************************/
 789
 790             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 791             {
 792
 793             /* REACTION-FIELD ELECTROSTATICS */
 794             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
 795             felec            = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
 796
 797             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 798
 799             /* Update potential sum for this i atom from the interaction with this j atom. */
 800             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 801             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 802             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 803
 804             fscal            = felec;
 805
 806             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 807
 808             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 809
 810             /* Update vectorial force */
 811             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 812             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 813             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 814
 815             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 816             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 817             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 818
 819             }
 820
 821             /**************************
 822              * CALCULATE INTERACTIONS *
 823              **************************/
 824
 825             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 826             {
 827
 828             /* REACTION-FIELD ELECTROSTATICS */
 829             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
 830             felec            = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
 831
 832             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
 833
 834             /* Update potential sum for this i atom from the interaction with this j atom. */
 835             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 836             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 837             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 838
 839             fscal            = felec;
 840
 841             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 842
 843             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 844
 845             /* Update vectorial force */
 846             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 847             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 848             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 849
 850             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 851             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 852             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 853
 854             }
 855
 856             /**************************
 857              * CALCULATE INTERACTIONS *
 858              **************************/
 859
 860             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 861             {
 862
 863             /* REACTION-FIELD ELECTROSTATICS */
 864             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 865             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 866
 867             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 868
 869             /* Update potential sum for this i atom from the interaction with this j atom. */
 870             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 871             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 872             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 873
 874             fscal            = felec;
 875
 876             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 877
 878             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 879
 880             /* Update vectorial force */
 881             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 882             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 883             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 884
 885             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 886             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 887             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 888
 889             }
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 896             {
 897
 898             /* REACTION-FIELD ELECTROSTATICS */
 899             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 900             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 901
 902             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 903
 904             /* Update potential sum for this i atom from the interaction with this j atom. */
 905             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 906             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 907             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 908
 909             fscal            = felec;
 910
 911             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 912
 913             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 914
 915             /* Update vectorial force */
 916             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 917             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 918             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 919
 920             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 921             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 922             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 923
 924             }
 925
 926             /**************************
 927              * CALCULATE INTERACTIONS *
 928              **************************/
 929
 930             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 931             {
 932
 933             /* REACTION-FIELD ELECTROSTATICS */
 934             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 935             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 936
 937             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 938
 939             /* Update potential sum for this i atom from the interaction with this j atom. */
 940             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 941             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 942             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 943
 944             fscal            = felec;
 945
 946             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 947
 948             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 949
 950             /* Update vectorial force */
 951             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 952             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 953             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 954
 955             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 956             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 957             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 958
 959             }
 960
 961             /**************************
 962              * CALCULATE INTERACTIONS *
 963              **************************/
 964
 965             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 966             {
 967
 968             /* REACTION-FIELD ELECTROSTATICS */
 969             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 970             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 971
 972             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 973
 974             /* Update potential sum for this i atom from the interaction with this j atom. */
 975             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 976             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 977             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 978
 979             fscal            = felec;
 980
 981             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 982
 983             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 984
 985             /* Update vectorial force */
 986             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 987             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 988             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 989
 990             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 991             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 992             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 993
 994             }
 995
 996             /**************************
 997              * CALCULATE INTERACTIONS *
 998              **************************/
 999
1000             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1001             {
1002
1003             /* REACTION-FIELD ELECTROSTATICS */
1004             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
1005             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1006
1007             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1008
1009             /* Update potential sum for this i atom from the interaction with this j atom. */
1010             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1011             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1012             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1013
1014             fscal            = felec;
1015
1016             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1017
1018             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1019
1020             /* Update vectorial force */
1021             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1022             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1023             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1024
1025             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1026             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1027             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1028
1029             }
1030
1031             /**************************
1032              * CALCULATE INTERACTIONS *
1033              **************************/
1034
1035             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1036             {
1037
1038             /* REACTION-FIELD ELECTROSTATICS */
1039             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
1040             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1041
1042             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1043
1044             /* Update potential sum for this i atom from the interaction with this j atom. */
1045             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1046             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1047             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1048
1049             fscal            = felec;
1050
1051             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1052
1053             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1054
1055             /* Update vectorial force */
1056             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1057             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1058             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1059
1060             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1061             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1062             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1063
1064             }
1065
1066             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1067
1068             /* Inner loop uses 387 flops */
1069         }
1070
1071         /* End of innermost loop */
1072
1073         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1074                                               f+i_coord_offset,fshift+i_shift_offset);
1075
1076         ggid                        = gid[iidx];
1077         /* Update potential energies */
1078         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1079         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1080
1081         /* Increment number of inner iterations */
1082         inneriter                  += j_index_end - j_index_start;
1083
1084         /* Outer loop uses 20 flops */
1085     }
1086
1087     /* Increment number of outer iterations */
1088     outeriter        += nri;
1089
1090     /* Update outer/inner flops */
1091
1092     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*387);
1093 }
1094 /*
1095  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
1096  * Electrostatics interaction: ReactionField
1097  * VdW interaction:            CubicSplineTable
1098  * Geometry:                   Water3-Water3
1099  * Calculate force/pot:        Force
1100  */
1101 void
1102 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
1103                     (t_nblist                    * gmx_restrict       nlist,
1104                      rvec                        * gmx_restrict          xx,
1105                      rvec                        * gmx_restrict          ff,
1106                      t_forcerec                  * gmx_restrict          fr,
1107                      t_mdatoms                   * gmx_restrict     mdatoms,
1108                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1109                      t_nrnb                      * gmx_restrict        nrnb)
1110 {
1111     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1112      * just 0 for non-waters.
1113      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1114      * jnr indices corresponding to data put in the four positions in the SIMD register.
1115      */
1116     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1117     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1118     int              jnrA,jnrB;
1119     int              j_coord_offsetA,j_coord_offsetB;
1120     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1121     real             rcutoff_scalar;
1122     real             *shiftvec,*fshift,*x,*f;
1123     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1124     int              vdwioffset0;
1125     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1126     int              vdwioffset1;
1127     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1128     int              vdwioffset2;
1129     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1130     int              vdwjidx0A,vdwjidx0B;
1131     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1132     int              vdwjidx1A,vdwjidx1B;
1133     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1134     int              vdwjidx2A,vdwjidx2B;
1135     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1136     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1137     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1138     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1139     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1140     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1141     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1142     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1143     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1144     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1145     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1146     real             *charge;
1147     int              nvdwtype;
1148     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1149     int              *vdwtype;
1150     real             *vdwparam;
1151     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1152     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1153     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1154     real             *vftab;
1155     _fjsp_v2r8       itab_tmp;
1156     _fjsp_v2r8       dummy_mask,cutoff_mask;
1157     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1158     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1159     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1160
1161     x                = xx[0];
1162     f                = ff[0];
1163
1164     nri              = nlist->nri;
1165     iinr             = nlist->iinr;
1166     jindex           = nlist->jindex;
1167     jjnr             = nlist->jjnr;
1168     shiftidx         = nlist->shift;
1169     gid              = nlist->gid;
1170     shiftvec         = fr->shift_vec[0];
1171     fshift           = fr->fshift[0];
1172     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1173     charge           = mdatoms->chargeA;
1174     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1175     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1176     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1177     nvdwtype         = fr->ntype;
1178     vdwparam         = fr->nbfp;
1179     vdwtype          = mdatoms->typeA;
1180
1181     vftab            = kernel_data->table_vdw->data;
1182     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
1183
1184     /* Setup water-specific parameters */
1185     inr              = nlist->iinr[0];
1186     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1187     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1188     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1189     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1190
1191     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
1192     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1193     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1194     vdwjidx0A        = 2*vdwtype[inr+0];
1195     qq00             = _fjsp_mul_v2r8(iq0,jq0);
1196     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1197     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1198     qq01             = _fjsp_mul_v2r8(iq0,jq1);
1199     qq02             = _fjsp_mul_v2r8(iq0,jq2);
1200     qq10             = _fjsp_mul_v2r8(iq1,jq0);
1201     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1202     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1203     qq20             = _fjsp_mul_v2r8(iq2,jq0);
1204     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1205     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1206
1207     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1208     rcutoff_scalar   = fr->rcoulomb;
1209     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1210     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
1211
1212     /* Avoid stupid compiler warnings */
1213     jnrA = jnrB = 0;
1214     j_coord_offsetA = 0;
1215     j_coord_offsetB = 0;
1216
1217     outeriter        = 0;
1218     inneriter        = 0;
1219
1220     /* Start outer loop over neighborlists */
1221     for(iidx=0; iidx<nri; iidx++)
1222     {
1223         /* Load shift vector for this list */
1224         i_shift_offset   = DIM*shiftidx[iidx];
1225
1226         /* Load limits for loop over neighbors */
1227         j_index_start    = jindex[iidx];
1228         j_index_end      = jindex[iidx+1];
1229
1230         /* Get outer coordinate index */
1231         inr              = iinr[iidx];
1232         i_coord_offset   = DIM*inr;
1233
1234         /* Load i particle coords and add shift vector */
1235         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1236                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1237
1238         fix0             = _fjsp_setzero_v2r8();
1239         fiy0             = _fjsp_setzero_v2r8();
1240         fiz0             = _fjsp_setzero_v2r8();
1241         fix1             = _fjsp_setzero_v2r8();
1242         fiy1             = _fjsp_setzero_v2r8();
1243         fiz1             = _fjsp_setzero_v2r8();
1244         fix2             = _fjsp_setzero_v2r8();
1245         fiy2             = _fjsp_setzero_v2r8();
1246         fiz2             = _fjsp_setzero_v2r8();
1247
1248         /* Start inner kernel loop */
1249         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1250         {
1251
1252             /* Get j neighbor index, and coordinate index */
1253             jnrA             = jjnr[jidx];
1254             jnrB             = jjnr[jidx+1];
1255             j_coord_offsetA  = DIM*jnrA;
1256             j_coord_offsetB  = DIM*jnrB;
1257
1258             /* load j atom coordinates */
1259             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1260                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1261
1262             /* Calculate displacement vector */
1263             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1264             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1265             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1266             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1267             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1268             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1269             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1270             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1271             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1272             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1273             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1274             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1275             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1276             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1277             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1278             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1279             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1280             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1281             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1282             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1283             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1284             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1285             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1286             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1287             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1288             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1289             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1290
1291             /* Calculate squared distance and things based on it */
1292             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1293             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1294             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1295             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1296             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1297             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1298             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1299             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1300             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1301
1302             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1303             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1304             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1305             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1306             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1307             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1308             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1309             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1310             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1311
1312             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1313             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1314             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1315             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1316             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1317             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1318             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1319             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1320             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1321
1322             fjx0             = _fjsp_setzero_v2r8();
1323             fjy0             = _fjsp_setzero_v2r8();
1324             fjz0             = _fjsp_setzero_v2r8();
1325             fjx1             = _fjsp_setzero_v2r8();
1326             fjy1             = _fjsp_setzero_v2r8();
1327             fjz1             = _fjsp_setzero_v2r8();
1328             fjx2             = _fjsp_setzero_v2r8();
1329             fjy2             = _fjsp_setzero_v2r8();
1330             fjz2             = _fjsp_setzero_v2r8();
1331
1332             /**************************
1333              * CALCULATE INTERACTIONS *
1334              **************************/
1335
1336             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1337             {
1338
1339             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1340
1341             /* Calculate table index by multiplying r with table scale and truncate to integer */
1342             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1343             itab_tmp         = _fjsp_dtox_v2r8(rt);
1344             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1345             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1346             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1347
1348             vfconv.i[0]     *= 8;
1349             vfconv.i[1]     *= 8;
1350
1351             /* REACTION-FIELD ELECTROSTATICS */
1352             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1353
1354             /* CUBIC SPLINE TABLE DISPERSION */
1355             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1356             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1357             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1358             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1359             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1360             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1361             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1362             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1363             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1364
1365             /* CUBIC SPLINE TABLE REPULSION */
1366             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1367             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1368             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1369             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1370             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1371             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1372             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1373             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1374             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1375             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1376
1377             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1378
1379             fscal            = _fjsp_add_v2r8(felec,fvdw);
1380
1381             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1382
1383             /* Update vectorial force */
1384             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1385             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1386             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1387
1388             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1389             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1390             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1391
1392             }
1393
1394             /**************************
1395              * CALCULATE INTERACTIONS *
1396              **************************/
1397
1398             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1399             {
1400
1401             /* REACTION-FIELD ELECTROSTATICS */
1402             felec            = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1403
1404             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1405
1406             fscal            = felec;
1407
1408             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1409
1410             /* Update vectorial force */
1411             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1412             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1413             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1414
1415             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1416             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1417             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1418
1419             }
1420
1421             /**************************
1422              * CALCULATE INTERACTIONS *
1423              **************************/
1424
1425             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1426             {
1427
1428             /* REACTION-FIELD ELECTROSTATICS */
1429             felec            = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1430
1431             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1432
1433             fscal            = felec;
1434
1435             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1436
1437             /* Update vectorial force */
1438             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1439             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1440             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1441
1442             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1443             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1444             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1445
1446             }
1447
1448             /**************************
1449              * CALCULATE INTERACTIONS *
1450              **************************/
1451
1452             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1453             {
1454
1455             /* REACTION-FIELD ELECTROSTATICS */
1456             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1457
1458             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1459
1460             fscal            = felec;
1461
1462             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1463
1464             /* Update vectorial force */
1465             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1466             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1467             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1468
1469             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1470             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1471             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1472
1473             }
1474
1475             /**************************
1476              * CALCULATE INTERACTIONS *
1477              **************************/
1478
1479             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1480             {
1481
1482             /* REACTION-FIELD ELECTROSTATICS */
1483             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1484
1485             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1486
1487             fscal            = felec;
1488
1489             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1490
1491             /* Update vectorial force */
1492             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1493             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1494             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1495
1496             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1497             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1498             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1499
1500             }
1501
1502             /**************************
1503              * CALCULATE INTERACTIONS *
1504              **************************/
1505
1506             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1507             {
1508
1509             /* REACTION-FIELD ELECTROSTATICS */
1510             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1511
1512             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1513
1514             fscal            = felec;
1515
1516             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1517
1518             /* Update vectorial force */
1519             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1520             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1521             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1522
1523             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1524             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1525             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1526
1527             }
1528
1529             /**************************
1530              * CALCULATE INTERACTIONS *
1531              **************************/
1532
1533             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1534             {
1535
1536             /* REACTION-FIELD ELECTROSTATICS */
1537             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1538
1539             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1540
1541             fscal            = felec;
1542
1543             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1544
1545             /* Update vectorial force */
1546             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1547             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1548             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1549
1550             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1551             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1552             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1553
1554             }
1555
1556             /**************************
1557              * CALCULATE INTERACTIONS *
1558              **************************/
1559
1560             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1561             {
1562
1563             /* REACTION-FIELD ELECTROSTATICS */
1564             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1565
1566             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1567
1568             fscal            = felec;
1569
1570             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1571
1572             /* Update vectorial force */
1573             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1574             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1575             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1576
1577             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1578             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1579             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1580
1581             }
1582
1583             /**************************
1584              * CALCULATE INTERACTIONS *
1585              **************************/
1586
1587             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1588             {
1589
1590             /* REACTION-FIELD ELECTROSTATICS */
1591             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1592
1593             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1594
1595             fscal            = felec;
1596
1597             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1598
1599             /* Update vectorial force */
1600             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1601             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1602             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1603
1604             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1605             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1606             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1607
1608             }
1609
1610             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1611
1612             /* Inner loop uses 324 flops */
1613         }
1614
1615         if(jidx<j_index_end)
1616         {
1617
1618             jnrA             = jjnr[jidx];
1619             j_coord_offsetA  = DIM*jnrA;
1620
1621             /* load j atom coordinates */
1622             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1623                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1624
1625             /* Calculate displacement vector */
1626             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1627             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1628             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1629             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1630             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1631             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1632             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1633             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1634             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1635             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1636             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1637             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1638             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1639             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1640             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1641             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1642             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1643             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1644             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1645             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1646             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1647             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1648             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1649             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1650             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1651             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1652             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1653
1654             /* Calculate squared distance and things based on it */
1655             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1656             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1657             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1658             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1659             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1660             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1661             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1662             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1663             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1664
1665             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1666             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1667             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1668             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1669             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1670             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1671             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1672             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1673             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1674
1675             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1676             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1677             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1678             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1679             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1680             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1681             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1682             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1683             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1684
1685             fjx0             = _fjsp_setzero_v2r8();
1686             fjy0             = _fjsp_setzero_v2r8();
1687             fjz0             = _fjsp_setzero_v2r8();
1688             fjx1             = _fjsp_setzero_v2r8();
1689             fjy1             = _fjsp_setzero_v2r8();
1690             fjz1             = _fjsp_setzero_v2r8();
1691             fjx2             = _fjsp_setzero_v2r8();
1692             fjy2             = _fjsp_setzero_v2r8();
1693             fjz2             = _fjsp_setzero_v2r8();
1694
1695             /**************************
1696              * CALCULATE INTERACTIONS *
1697              **************************/
1698
1699             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1700             {
1701
1702             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1703
1704             /* Calculate table index by multiplying r with table scale and truncate to integer */
1705             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1706             itab_tmp         = _fjsp_dtox_v2r8(rt);
1707             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1708             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1709             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1710
1711             vfconv.i[0]     *= 8;
1712             vfconv.i[1]     *= 8;
1713
1714             /* REACTION-FIELD ELECTROSTATICS */
1715             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1716
1717             /* CUBIC SPLINE TABLE DISPERSION */
1718             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1719             F                = _fjsp_setzero_v2r8();
1720             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1721             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1722             H                = _fjsp_setzero_v2r8();
1723             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1724             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1725             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1726             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1727
1728             /* CUBIC SPLINE TABLE REPULSION */
1729             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1730             F                = _fjsp_setzero_v2r8();
1731             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1732             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1733             H                = _fjsp_setzero_v2r8();
1734             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1735             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1736             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1737             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1738             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1739
1740             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1741
1742             fscal            = _fjsp_add_v2r8(felec,fvdw);
1743
1744             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1745
1746             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1747
1748             /* Update vectorial force */
1749             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1750             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1751             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1752
1753             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1754             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1755             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1756
1757             }
1758
1759             /**************************
1760              * CALCULATE INTERACTIONS *
1761              **************************/
1762
1763             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1764             {
1765
1766             /* REACTION-FIELD ELECTROSTATICS */
1767             felec            = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1768
1769             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1770
1771             fscal            = felec;
1772
1773             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1774
1775             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1776
1777             /* Update vectorial force */
1778             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1779             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1780             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1781
1782             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1783             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1784             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1785
1786             }
1787
1788             /**************************
1789              * CALCULATE INTERACTIONS *
1790              **************************/
1791
1792             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1793             {
1794
1795             /* REACTION-FIELD ELECTROSTATICS */
1796             felec            = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1797
1798             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1799
1800             fscal            = felec;
1801
1802             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1803
1804             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1805
1806             /* Update vectorial force */
1807             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1808             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1809             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1810
1811             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1812             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1813             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1814
1815             }
1816
1817             /**************************
1818              * CALCULATE INTERACTIONS *
1819              **************************/
1820
1821             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1822             {
1823
1824             /* REACTION-FIELD ELECTROSTATICS */
1825             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1826
1827             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1828
1829             fscal            = felec;
1830
1831             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1832
1833             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1834
1835             /* Update vectorial force */
1836             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1837             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1838             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1839
1840             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1841             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1842             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1843
1844             }
1845
1846             /**************************
1847              * CALCULATE INTERACTIONS *
1848              **************************/
1849
1850             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1851             {
1852
1853             /* REACTION-FIELD ELECTROSTATICS */
1854             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1855
1856             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1857
1858             fscal            = felec;
1859
1860             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1861
1862             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1863
1864             /* Update vectorial force */
1865             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1866             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1867             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1868
1869             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1870             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1871             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1872
1873             }
1874
1875             /**************************
1876              * CALCULATE INTERACTIONS *
1877              **************************/
1878
1879             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1880             {
1881
1882             /* REACTION-FIELD ELECTROSTATICS */
1883             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1884
1885             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1886
1887             fscal            = felec;
1888
1889             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1890
1891             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1892
1893             /* Update vectorial force */
1894             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1895             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1896             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1897
1898             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1899             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1900             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1901
1902             }
1903
1904             /**************************
1905              * CALCULATE INTERACTIONS *
1906              **************************/
1907
1908             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1909             {
1910
1911             /* REACTION-FIELD ELECTROSTATICS */
1912             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1913
1914             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1915
1916             fscal            = felec;
1917
1918             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1919
1920             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1921
1922             /* Update vectorial force */
1923             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1924             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1925             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1926
1927             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1928             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1929             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1930
1931             }
1932
1933             /**************************
1934              * CALCULATE INTERACTIONS *
1935              **************************/
1936
1937             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1938             {
1939
1940             /* REACTION-FIELD ELECTROSTATICS */
1941             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1942
1943             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1944
1945             fscal            = felec;
1946
1947             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1948
1949             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1950
1951             /* Update vectorial force */
1952             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1953             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1954             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1955
1956             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1957             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1958             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1959
1960             }
1961
1962             /**************************
1963              * CALCULATE INTERACTIONS *
1964              **************************/
1965
1966             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1967             {
1968
1969             /* REACTION-FIELD ELECTROSTATICS */
1970             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1971
1972             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1973
1974             fscal            = felec;
1975
1976             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1977
1978             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
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_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1992
1993             /* Inner loop uses 324 flops */
1994         }
1995
1996         /* End of innermost loop */
1997
1998         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1999                                               f+i_coord_offset,fshift+i_shift_offset);
2000
2001         /* Increment number of inner iterations */
2002         inneriter                  += j_index_end - j_index_start;
2003
2004         /* Outer loop uses 18 flops */
2005     }
2006
2007     /* Increment number of outer iterations */
2008     outeriter        += nri;
2009
2010     /* Update outer/inner flops */
2011
2012     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*324);
2013 }