src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecCoul_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, 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
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  27  * consider code for inclusion in the official distribution, but
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: Coulomb
  54  * VdW interaction:            CubicSplineTable
  55  * Geometry:                   Water3-Water3
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecCoul_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     nvdwtype         = fr->ntype;
 132     vdwparam         = fr->nbfp;
 133     vdwtype          = mdatoms->typeA;
 134
 135     vftab            = kernel_data->table_vdw->data;
 136     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 141     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 142     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 146     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 147     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 148     vdwjidx0A        = 2*vdwtype[inr+0];
 149     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 150     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 151     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 152     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 153     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 154     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 155     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 156     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 157     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 158     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 159     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 160
 161     /* Avoid stupid compiler warnings */
 162     jnrA = jnrB = 0;
 163     j_coord_offsetA = 0;
 164     j_coord_offsetB = 0;
 165
 166     outeriter        = 0;
 167     inneriter        = 0;
 168
 169     /* Start outer loop over neighborlists */
 170     for(iidx=0; iidx<nri; iidx++)
 171     {
 172         /* Load shift vector for this list */
 173         i_shift_offset   = DIM*shiftidx[iidx];
 174
 175         /* Load limits for loop over neighbors */
 176         j_index_start    = jindex[iidx];
 177         j_index_end      = jindex[iidx+1];
 178
 179         /* Get outer coordinate index */
 180         inr              = iinr[iidx];
 181         i_coord_offset   = DIM*inr;
 182
 183         /* Load i particle coords and add shift vector */
 184         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 185                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 186
 187         fix0             = _fjsp_setzero_v2r8();
 188         fiy0             = _fjsp_setzero_v2r8();
 189         fiz0             = _fjsp_setzero_v2r8();
 190         fix1             = _fjsp_setzero_v2r8();
 191         fiy1             = _fjsp_setzero_v2r8();
 192         fiz1             = _fjsp_setzero_v2r8();
 193         fix2             = _fjsp_setzero_v2r8();
 194         fiy2             = _fjsp_setzero_v2r8();
 195         fiz2             = _fjsp_setzero_v2r8();
 196
 197         /* Reset potential sums */
 198         velecsum         = _fjsp_setzero_v2r8();
 199         vvdwsum          = _fjsp_setzero_v2r8();
 200
 201         /* Start inner kernel loop */
 202         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 203         {
 204
 205             /* Get j neighbor index, and coordinate index */
 206             jnrA             = jjnr[jidx];
 207             jnrB             = jjnr[jidx+1];
 208             j_coord_offsetA  = DIM*jnrA;
 209             j_coord_offsetB  = DIM*jnrB;
 210
 211             /* load j atom coordinates */
 212             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 213                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 214
 215             /* Calculate displacement vector */
 216             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 217             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 218             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 219             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 220             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 221             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 222             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 223             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 224             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 225             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 226             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 227             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 228             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 229             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 230             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 231             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 232             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 233             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 234             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 235             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 236             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 237             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 238             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 239             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 240             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 241             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 242             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 243
 244             /* Calculate squared distance and things based on it */
 245             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 246             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 247             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 248             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 249             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 250             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 251             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 252             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 253             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 254
 255             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 256             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 257             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 258             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 259             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 260             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 261             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 262             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 263             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 264
 265             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 266             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 267             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 268             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 269             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 270             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 271             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 272             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 273             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 274
 275             fjx0             = _fjsp_setzero_v2r8();
 276             fjy0             = _fjsp_setzero_v2r8();
 277             fjz0             = _fjsp_setzero_v2r8();
 278             fjx1             = _fjsp_setzero_v2r8();
 279             fjy1             = _fjsp_setzero_v2r8();
 280             fjz1             = _fjsp_setzero_v2r8();
 281             fjx2             = _fjsp_setzero_v2r8();
 282             fjy2             = _fjsp_setzero_v2r8();
 283             fjz2             = _fjsp_setzero_v2r8();
 284
 285             /**************************
 286              * CALCULATE INTERACTIONS *
 287              **************************/
 288
 289             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 290
 291             /* Calculate table index by multiplying r with table scale and truncate to integer */
 292             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 293             itab_tmp         = _fjsp_dtox_v2r8(rt);
 294             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 295             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 296             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 297
 298             vfconv.i[0]     *= 8;
 299             vfconv.i[1]     *= 8;
 300
 301             /* COULOMB ELECTROSTATICS */
 302             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 303             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 304
 305             /* CUBIC SPLINE TABLE DISPERSION */
 306             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 307             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 308             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 309             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 310             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 311             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 312             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 313             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 314             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 315             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 316             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 317
 318             /* CUBIC SPLINE TABLE REPULSION */
 319             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 320             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 321             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 322             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 323             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 324             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 325             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 326             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 327             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 328             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 329             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 330             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 331             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 335             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 336
 337             fscal            = _fjsp_add_v2r8(felec,fvdw);
 338
 339             /* Update vectorial force */
 340             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 341             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 342             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 343
 344             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 345             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 346             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             /* COULOMB ELECTROSTATICS */
 353             velec            = _fjsp_mul_v2r8(qq01,rinv01);
 354             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
 355
 356             /* Update potential sum for this i atom from the interaction with this j atom. */
 357             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 358
 359             fscal            = felec;
 360
 361             /* Update vectorial force */
 362             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 363             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 364             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 365
 366             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 367             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 368             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 369
 370             /**************************
 371              * CALCULATE INTERACTIONS *
 372              **************************/
 373
 374             /* COULOMB ELECTROSTATICS */
 375             velec            = _fjsp_mul_v2r8(qq02,rinv02);
 376             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
 377
 378             /* Update potential sum for this i atom from the interaction with this j atom. */
 379             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 380
 381             fscal            = felec;
 382
 383             /* Update vectorial force */
 384             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 385             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 386             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 387
 388             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 389             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 390             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 391
 392             /**************************
 393              * CALCULATE INTERACTIONS *
 394              **************************/
 395
 396             /* COULOMB ELECTROSTATICS */
 397             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 398             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 399
 400             /* Update potential sum for this i atom from the interaction with this j atom. */
 401             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 402
 403             fscal            = felec;
 404
 405             /* Update vectorial force */
 406             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 407             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 408             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 409
 410             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 411             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 412             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             /* COULOMB ELECTROSTATICS */
 419             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 420             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 424
 425             fscal            = felec;
 426
 427             /* Update vectorial force */
 428             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 429             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 430             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 431
 432             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 433             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 434             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             /* COULOMB ELECTROSTATICS */
 441             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 442             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 443
 444             /* Update potential sum for this i atom from the interaction with this j atom. */
 445             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 446
 447             fscal            = felec;
 448
 449             /* Update vectorial force */
 450             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 451             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 452             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 453
 454             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 455             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 456             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 457
 458             /**************************
 459              * CALCULATE INTERACTIONS *
 460              **************************/
 461
 462             /* COULOMB ELECTROSTATICS */
 463             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 464             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 465
 466             /* Update potential sum for this i atom from the interaction with this j atom. */
 467             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 468
 469             fscal            = felec;
 470
 471             /* Update vectorial force */
 472             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 473             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 474             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 475
 476             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 477             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 478             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 479
 480             /**************************
 481              * CALCULATE INTERACTIONS *
 482              **************************/
 483
 484             /* COULOMB ELECTROSTATICS */
 485             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 486             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 487
 488             /* Update potential sum for this i atom from the interaction with this j atom. */
 489             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 490
 491             fscal            = felec;
 492
 493             /* Update vectorial force */
 494             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 495             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 496             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 497
 498             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 499             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 500             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             /* COULOMB ELECTROSTATICS */
 507             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 508             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 509
 510             /* Update potential sum for this i atom from the interaction with this j atom. */
 511             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 512
 513             fscal            = felec;
 514
 515             /* Update vectorial force */
 516             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 517             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 518             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 519
 520             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 521             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 522             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 523
 524             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 525
 526             /* Inner loop uses 314 flops */
 527         }
 528
 529         if(jidx<j_index_end)
 530         {
 531
 532             jnrA             = jjnr[jidx];
 533             j_coord_offsetA  = DIM*jnrA;
 534
 535             /* load j atom coordinates */
 536             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 537                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 538
 539             /* Calculate displacement vector */
 540             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 541             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 542             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 543             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 544             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 545             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 546             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 547             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 548             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 549             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 550             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 551             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 552             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 553             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 554             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 555             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 556             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 557             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 558             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 559             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 560             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 561             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 562             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 563             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 564             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 565             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 566             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 567
 568             /* Calculate squared distance and things based on it */
 569             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 570             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 571             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 572             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 573             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 574             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 575             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 576             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 577             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 578
 579             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 580             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 581             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 582             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 583             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 584             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 585             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 586             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 587             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 588
 589             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 590             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 591             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 592             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 593             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 594             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 595             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 596             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 597             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 598
 599             fjx0             = _fjsp_setzero_v2r8();
 600             fjy0             = _fjsp_setzero_v2r8();
 601             fjz0             = _fjsp_setzero_v2r8();
 602             fjx1             = _fjsp_setzero_v2r8();
 603             fjy1             = _fjsp_setzero_v2r8();
 604             fjz1             = _fjsp_setzero_v2r8();
 605             fjx2             = _fjsp_setzero_v2r8();
 606             fjy2             = _fjsp_setzero_v2r8();
 607             fjz2             = _fjsp_setzero_v2r8();
 608
 609             /**************************
 610              * CALCULATE INTERACTIONS *
 611              **************************/
 612
 613             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 614
 615             /* Calculate table index by multiplying r with table scale and truncate to integer */
 616             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 617             itab_tmp         = _fjsp_dtox_v2r8(rt);
 618             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 619             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 620             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 621
 622             vfconv.i[0]     *= 8;
 623             vfconv.i[1]     *= 8;
 624
 625             /* COULOMB ELECTROSTATICS */
 626             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 627             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 628
 629             /* CUBIC SPLINE TABLE DISPERSION */
 630             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 631             F                = _fjsp_setzero_v2r8();
 632             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 633             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 634             H                = _fjsp_setzero_v2r8();
 635             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 636             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 637             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 638             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 639             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 640             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 641
 642             /* CUBIC SPLINE TABLE REPULSION */
 643             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 644             F                = _fjsp_setzero_v2r8();
 645             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 646             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 647             H                = _fjsp_setzero_v2r8();
 648             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 649             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 650             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 651             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 652             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 653             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 654             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 655             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 656
 657             /* Update potential sum for this i atom from the interaction with this j atom. */
 658             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 659             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 660             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 661             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 662
 663             fscal            = _fjsp_add_v2r8(felec,fvdw);
 664
 665             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 666
 667             /* Update vectorial force */
 668             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 669             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 670             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 671
 672             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 673             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 674             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 675
 676             /**************************
 677              * CALCULATE INTERACTIONS *
 678              **************************/
 679
 680             /* COULOMB ELECTROSTATICS */
 681             velec            = _fjsp_mul_v2r8(qq01,rinv01);
 682             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
 683
 684             /* Update potential sum for this i atom from the interaction with this j atom. */
 685             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 686             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 687
 688             fscal            = felec;
 689
 690             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 691
 692             /* Update vectorial force */
 693             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 694             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 695             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 696
 697             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 698             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 699             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 700
 701             /**************************
 702              * CALCULATE INTERACTIONS *
 703              **************************/
 704
 705             /* COULOMB ELECTROSTATICS */
 706             velec            = _fjsp_mul_v2r8(qq02,rinv02);
 707             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
 708
 709             /* Update potential sum for this i atom from the interaction with this j atom. */
 710             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 711             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 712
 713             fscal            = felec;
 714
 715             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 716
 717             /* Update vectorial force */
 718             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 719             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 720             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 721
 722             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 723             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 724             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 725
 726             /**************************
 727              * CALCULATE INTERACTIONS *
 728              **************************/
 729
 730             /* COULOMB ELECTROSTATICS */
 731             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 732             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 733
 734             /* Update potential sum for this i atom from the interaction with this j atom. */
 735             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 736             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 737
 738             fscal            = felec;
 739
 740             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 741
 742             /* Update vectorial force */
 743             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 744             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 745             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 746
 747             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 748             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 749             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             /* COULOMB ELECTROSTATICS */
 756             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 757             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 758
 759             /* Update potential sum for this i atom from the interaction with this j atom. */
 760             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 761             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 762
 763             fscal            = felec;
 764
 765             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 766
 767             /* Update vectorial force */
 768             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 769             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 770             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 771
 772             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 773             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 774             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 775
 776             /**************************
 777              * CALCULATE INTERACTIONS *
 778              **************************/
 779
 780             /* COULOMB ELECTROSTATICS */
 781             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 782             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 783
 784             /* Update potential sum for this i atom from the interaction with this j atom. */
 785             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 786             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 787
 788             fscal            = felec;
 789
 790             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 791
 792             /* Update vectorial force */
 793             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 794             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 795             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 796
 797             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 798             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 799             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 800
 801             /**************************
 802              * CALCULATE INTERACTIONS *
 803              **************************/
 804
 805             /* COULOMB ELECTROSTATICS */
 806             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 807             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 808
 809             /* Update potential sum for this i atom from the interaction with this j atom. */
 810             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 811             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 812
 813             fscal            = felec;
 814
 815             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 816
 817             /* Update vectorial force */
 818             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 819             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 820             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 821
 822             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 823             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 824             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 825
 826             /**************************
 827              * CALCULATE INTERACTIONS *
 828              **************************/
 829
 830             /* COULOMB ELECTROSTATICS */
 831             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 832             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 833
 834             /* Update potential sum for this i atom from the interaction with this j atom. */
 835             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 836             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 837
 838             fscal            = felec;
 839
 840             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 841
 842             /* Update vectorial force */
 843             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 844             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 845             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 846
 847             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 848             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 849             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 850
 851             /**************************
 852              * CALCULATE INTERACTIONS *
 853              **************************/
 854
 855             /* COULOMB ELECTROSTATICS */
 856             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 857             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 858
 859             /* Update potential sum for this i atom from the interaction with this j atom. */
 860             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 861             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 866
 867             /* Update vectorial force */
 868             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 869             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 870             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 871
 872             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 873             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 874             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 875
 876             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 877
 878             /* Inner loop uses 314 flops */
 879         }
 880
 881         /* End of innermost loop */
 882
 883         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 884                                               f+i_coord_offset,fshift+i_shift_offset);
 885
 886         ggid                        = gid[iidx];
 887         /* Update potential energies */
 888         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 889         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 890
 891         /* Increment number of inner iterations */
 892         inneriter                  += j_index_end - j_index_start;
 893
 894         /* Outer loop uses 20 flops */
 895     }
 896
 897     /* Increment number of outer iterations */
 898     outeriter        += nri;
 899
 900     /* Update outer/inner flops */
 901
 902     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*314);
 903 }
 904 /*
 905  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
 906  * Electrostatics interaction: Coulomb
 907  * VdW interaction:            CubicSplineTable
 908  * Geometry:                   Water3-Water3
 909  * Calculate force/pot:        Force
 910  */
 911 void
 912 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
 913                     (t_nblist                    * gmx_restrict       nlist,
 914                      rvec                        * gmx_restrict          xx,
 915                      rvec                        * gmx_restrict          ff,
 916                      t_forcerec                  * gmx_restrict          fr,
 917                      t_mdatoms                   * gmx_restrict     mdatoms,
 918                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 919                      t_nrnb                      * gmx_restrict        nrnb)
 920 {
 921     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 922      * just 0 for non-waters.
 923      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 924      * jnr indices corresponding to data put in the four positions in the SIMD register.
 925      */
 926     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 927     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 928     int              jnrA,jnrB;
 929     int              j_coord_offsetA,j_coord_offsetB;
 930     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 931     real             rcutoff_scalar;
 932     real             *shiftvec,*fshift,*x,*f;
 933     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 934     int              vdwioffset0;
 935     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 936     int              vdwioffset1;
 937     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 938     int              vdwioffset2;
 939     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 940     int              vdwjidx0A,vdwjidx0B;
 941     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 942     int              vdwjidx1A,vdwjidx1B;
 943     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 944     int              vdwjidx2A,vdwjidx2B;
 945     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 946     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 947     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 948     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 949     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 950     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 951     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 952     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 953     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 954     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 955     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 956     real             *charge;
 957     int              nvdwtype;
 958     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 959     int              *vdwtype;
 960     real             *vdwparam;
 961     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 962     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 963     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 964     real             *vftab;
 965     _fjsp_v2r8       itab_tmp;
 966     _fjsp_v2r8       dummy_mask,cutoff_mask;
 967     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 968     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 969     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 970
 971     x                = xx[0];
 972     f                = ff[0];
 973
 974     nri              = nlist->nri;
 975     iinr             = nlist->iinr;
 976     jindex           = nlist->jindex;
 977     jjnr             = nlist->jjnr;
 978     shiftidx         = nlist->shift;
 979     gid              = nlist->gid;
 980     shiftvec         = fr->shift_vec[0];
 981     fshift           = fr->fshift[0];
 982     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 983     charge           = mdatoms->chargeA;
 984     nvdwtype         = fr->ntype;
 985     vdwparam         = fr->nbfp;
 986     vdwtype          = mdatoms->typeA;
 987
 988     vftab            = kernel_data->table_vdw->data;
 989     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 990
 991     /* Setup water-specific parameters */
 992     inr              = nlist->iinr[0];
 993     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 994     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 995     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 996     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 997
 998     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 999     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1000     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1001     vdwjidx0A        = 2*vdwtype[inr+0];
1002     qq00             = _fjsp_mul_v2r8(iq0,jq0);
1003     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1004     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1005     qq01             = _fjsp_mul_v2r8(iq0,jq1);
1006     qq02             = _fjsp_mul_v2r8(iq0,jq2);
1007     qq10             = _fjsp_mul_v2r8(iq1,jq0);
1008     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1009     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1010     qq20             = _fjsp_mul_v2r8(iq2,jq0);
1011     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1012     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1013
1014     /* Avoid stupid compiler warnings */
1015     jnrA = jnrB = 0;
1016     j_coord_offsetA = 0;
1017     j_coord_offsetB = 0;
1018
1019     outeriter        = 0;
1020     inneriter        = 0;
1021
1022     /* Start outer loop over neighborlists */
1023     for(iidx=0; iidx<nri; iidx++)
1024     {
1025         /* Load shift vector for this list */
1026         i_shift_offset   = DIM*shiftidx[iidx];
1027
1028         /* Load limits for loop over neighbors */
1029         j_index_start    = jindex[iidx];
1030         j_index_end      = jindex[iidx+1];
1031
1032         /* Get outer coordinate index */
1033         inr              = iinr[iidx];
1034         i_coord_offset   = DIM*inr;
1035
1036         /* Load i particle coords and add shift vector */
1037         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1038                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1039
1040         fix0             = _fjsp_setzero_v2r8();
1041         fiy0             = _fjsp_setzero_v2r8();
1042         fiz0             = _fjsp_setzero_v2r8();
1043         fix1             = _fjsp_setzero_v2r8();
1044         fiy1             = _fjsp_setzero_v2r8();
1045         fiz1             = _fjsp_setzero_v2r8();
1046         fix2             = _fjsp_setzero_v2r8();
1047         fiy2             = _fjsp_setzero_v2r8();
1048         fiz2             = _fjsp_setzero_v2r8();
1049
1050         /* Start inner kernel loop */
1051         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1052         {
1053
1054             /* Get j neighbor index, and coordinate index */
1055             jnrA             = jjnr[jidx];
1056             jnrB             = jjnr[jidx+1];
1057             j_coord_offsetA  = DIM*jnrA;
1058             j_coord_offsetB  = DIM*jnrB;
1059
1060             /* load j atom coordinates */
1061             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1062                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1063
1064             /* Calculate displacement vector */
1065             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1066             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1067             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1068             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1069             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1070             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1071             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1072             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1073             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1074             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1075             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1076             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1077             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1078             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1079             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1080             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1081             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1082             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1083             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1084             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1085             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1086             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1087             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1088             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1089             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1090             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1091             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1092
1093             /* Calculate squared distance and things based on it */
1094             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1095             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1096             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1097             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1098             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1099             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1100             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1101             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1102             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1103
1104             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1105             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1106             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1107             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1108             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1109             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1110             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1111             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1112             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1113
1114             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1115             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1116             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1117             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1118             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1119             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1120             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1121             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1122             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1123
1124             fjx0             = _fjsp_setzero_v2r8();
1125             fjy0             = _fjsp_setzero_v2r8();
1126             fjz0             = _fjsp_setzero_v2r8();
1127             fjx1             = _fjsp_setzero_v2r8();
1128             fjy1             = _fjsp_setzero_v2r8();
1129             fjz1             = _fjsp_setzero_v2r8();
1130             fjx2             = _fjsp_setzero_v2r8();
1131             fjy2             = _fjsp_setzero_v2r8();
1132             fjz2             = _fjsp_setzero_v2r8();
1133
1134             /**************************
1135              * CALCULATE INTERACTIONS *
1136              **************************/
1137
1138             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1139
1140             /* Calculate table index by multiplying r with table scale and truncate to integer */
1141             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1142             itab_tmp         = _fjsp_dtox_v2r8(rt);
1143             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1144             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1145             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1146
1147             vfconv.i[0]     *= 8;
1148             vfconv.i[1]     *= 8;
1149
1150             /* COULOMB ELECTROSTATICS */
1151             velec            = _fjsp_mul_v2r8(qq00,rinv00);
1152             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
1153
1154             /* CUBIC SPLINE TABLE DISPERSION */
1155             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1156             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1157             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1158             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1159             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1160             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1161             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1162             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1163             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1164
1165             /* CUBIC SPLINE TABLE REPULSION */
1166             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1167             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1168             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1169             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1170             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1171             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1172             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1173             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1174             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1175             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1176
1177             fscal            = _fjsp_add_v2r8(felec,fvdw);
1178
1179             /* Update vectorial force */
1180             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1181             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1182             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1183
1184             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1185             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1186             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1187
1188             /**************************
1189              * CALCULATE INTERACTIONS *
1190              **************************/
1191
1192             /* COULOMB ELECTROSTATICS */
1193             velec            = _fjsp_mul_v2r8(qq01,rinv01);
1194             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
1195
1196             fscal            = felec;
1197
1198             /* Update vectorial force */
1199             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1200             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1201             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1202
1203             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1204             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1205             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1206
1207             /**************************
1208              * CALCULATE INTERACTIONS *
1209              **************************/
1210
1211             /* COULOMB ELECTROSTATICS */
1212             velec            = _fjsp_mul_v2r8(qq02,rinv02);
1213             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
1214
1215             fscal            = felec;
1216
1217             /* Update vectorial force */
1218             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1219             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1220             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1221
1222             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1223             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1224             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1225
1226             /**************************
1227              * CALCULATE INTERACTIONS *
1228              **************************/
1229
1230             /* COULOMB ELECTROSTATICS */
1231             velec            = _fjsp_mul_v2r8(qq10,rinv10);
1232             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
1233
1234             fscal            = felec;
1235
1236             /* Update vectorial force */
1237             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1238             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1239             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1240
1241             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1242             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1243             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1244
1245             /**************************
1246              * CALCULATE INTERACTIONS *
1247              **************************/
1248
1249             /* COULOMB ELECTROSTATICS */
1250             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1251             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1252
1253             fscal            = felec;
1254
1255             /* Update vectorial force */
1256             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1257             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1258             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1259
1260             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1261             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1262             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1263
1264             /**************************
1265              * CALCULATE INTERACTIONS *
1266              **************************/
1267
1268             /* COULOMB ELECTROSTATICS */
1269             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1270             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1271
1272             fscal            = felec;
1273
1274             /* Update vectorial force */
1275             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1276             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1277             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1278
1279             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1280             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1281             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1282
1283             /**************************
1284              * CALCULATE INTERACTIONS *
1285              **************************/
1286
1287             /* COULOMB ELECTROSTATICS */
1288             velec            = _fjsp_mul_v2r8(qq20,rinv20);
1289             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
1290
1291             fscal            = felec;
1292
1293             /* Update vectorial force */
1294             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1295             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1296             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1297
1298             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1299             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1300             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1301
1302             /**************************
1303              * CALCULATE INTERACTIONS *
1304              **************************/
1305
1306             /* COULOMB ELECTROSTATICS */
1307             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1308             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1309
1310             fscal            = felec;
1311
1312             /* Update vectorial force */
1313             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1314             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1315             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1316
1317             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1318             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1319             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1320
1321             /**************************
1322              * CALCULATE INTERACTIONS *
1323              **************************/
1324
1325             /* COULOMB ELECTROSTATICS */
1326             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1327             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1328
1329             fscal            = felec;
1330
1331             /* Update vectorial force */
1332             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1333             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1334             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1335
1336             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1337             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1338             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1339
1340             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1341
1342             /* Inner loop uses 297 flops */
1343         }
1344
1345         if(jidx<j_index_end)
1346         {
1347
1348             jnrA             = jjnr[jidx];
1349             j_coord_offsetA  = DIM*jnrA;
1350
1351             /* load j atom coordinates */
1352             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1353                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1354
1355             /* Calculate displacement vector */
1356             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1357             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1358             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1359             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1360             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1361             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1362             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1363             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1364             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1365             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1366             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1367             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1368             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1369             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1370             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1371             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1372             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1373             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1374             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1375             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1376             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1377             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1378             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1379             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1380             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1381             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1382             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1383
1384             /* Calculate squared distance and things based on it */
1385             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1386             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1387             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1388             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1389             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1390             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1391             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1392             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1393             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1394
1395             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1396             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1397             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1398             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1399             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1400             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1401             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1402             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1403             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1404
1405             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1406             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1407             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1408             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1409             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1410             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1411             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1412             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1413             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1414
1415             fjx0             = _fjsp_setzero_v2r8();
1416             fjy0             = _fjsp_setzero_v2r8();
1417             fjz0             = _fjsp_setzero_v2r8();
1418             fjx1             = _fjsp_setzero_v2r8();
1419             fjy1             = _fjsp_setzero_v2r8();
1420             fjz1             = _fjsp_setzero_v2r8();
1421             fjx2             = _fjsp_setzero_v2r8();
1422             fjy2             = _fjsp_setzero_v2r8();
1423             fjz2             = _fjsp_setzero_v2r8();
1424
1425             /**************************
1426              * CALCULATE INTERACTIONS *
1427              **************************/
1428
1429             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1430
1431             /* Calculate table index by multiplying r with table scale and truncate to integer */
1432             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1433             itab_tmp         = _fjsp_dtox_v2r8(rt);
1434             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1435             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1436             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1437
1438             vfconv.i[0]     *= 8;
1439             vfconv.i[1]     *= 8;
1440
1441             /* COULOMB ELECTROSTATICS */
1442             velec            = _fjsp_mul_v2r8(qq00,rinv00);
1443             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
1444
1445             /* CUBIC SPLINE TABLE DISPERSION */
1446             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1447             F                = _fjsp_setzero_v2r8();
1448             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1449             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1450             H                = _fjsp_setzero_v2r8();
1451             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1452             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1453             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1454             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1455
1456             /* CUBIC SPLINE TABLE REPULSION */
1457             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1458             F                = _fjsp_setzero_v2r8();
1459             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1460             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1461             H                = _fjsp_setzero_v2r8();
1462             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1463             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1464             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1465             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1466             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1467
1468             fscal            = _fjsp_add_v2r8(felec,fvdw);
1469
1470             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1471
1472             /* Update vectorial force */
1473             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1474             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1475             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1476
1477             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1478             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1479             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1480
1481             /**************************
1482              * CALCULATE INTERACTIONS *
1483              **************************/
1484
1485             /* COULOMB ELECTROSTATICS */
1486             velec            = _fjsp_mul_v2r8(qq01,rinv01);
1487             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
1488
1489             fscal            = felec;
1490
1491             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1492
1493             /* Update vectorial force */
1494             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1495             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1496             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1497
1498             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1499             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1500             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1501
1502             /**************************
1503              * CALCULATE INTERACTIONS *
1504              **************************/
1505
1506             /* COULOMB ELECTROSTATICS */
1507             velec            = _fjsp_mul_v2r8(qq02,rinv02);
1508             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
1509
1510             fscal            = felec;
1511
1512             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1513
1514             /* Update vectorial force */
1515             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1516             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1517             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1518
1519             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1520             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1521             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1522
1523             /**************************
1524              * CALCULATE INTERACTIONS *
1525              **************************/
1526
1527             /* COULOMB ELECTROSTATICS */
1528             velec            = _fjsp_mul_v2r8(qq10,rinv10);
1529             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
1530
1531             fscal            = felec;
1532
1533             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1534
1535             /* Update vectorial force */
1536             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1537             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1538             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1539
1540             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1541             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1542             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1543
1544             /**************************
1545              * CALCULATE INTERACTIONS *
1546              **************************/
1547
1548             /* COULOMB ELECTROSTATICS */
1549             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1550             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1551
1552             fscal            = felec;
1553
1554             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1555
1556             /* Update vectorial force */
1557             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1558             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1559             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1560
1561             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1562             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1563             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1564
1565             /**************************
1566              * CALCULATE INTERACTIONS *
1567              **************************/
1568
1569             /* COULOMB ELECTROSTATICS */
1570             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1571             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1572
1573             fscal            = felec;
1574
1575             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1576
1577             /* Update vectorial force */
1578             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1579             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1580             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1581
1582             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1583             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1584             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1585
1586             /**************************
1587              * CALCULATE INTERACTIONS *
1588              **************************/
1589
1590             /* COULOMB ELECTROSTATICS */
1591             velec            = _fjsp_mul_v2r8(qq20,rinv20);
1592             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
1593
1594             fscal            = felec;
1595
1596             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1597
1598             /* Update vectorial force */
1599             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1600             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1601             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1602
1603             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1604             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1605             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1606
1607             /**************************
1608              * CALCULATE INTERACTIONS *
1609              **************************/
1610
1611             /* COULOMB ELECTROSTATICS */
1612             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1613             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1614
1615             fscal            = felec;
1616
1617             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1618
1619             /* Update vectorial force */
1620             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1621             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1622             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1623
1624             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1625             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1626             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1627
1628             /**************************
1629              * CALCULATE INTERACTIONS *
1630              **************************/
1631
1632             /* COULOMB ELECTROSTATICS */
1633             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1634             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1635
1636             fscal            = felec;
1637
1638             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1639
1640             /* Update vectorial force */
1641             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1642             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1643             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1644
1645             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1646             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1647             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1648
1649             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1650
1651             /* Inner loop uses 297 flops */
1652         }
1653
1654         /* End of innermost loop */
1655
1656         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1657                                               f+i_coord_offset,fshift+i_shift_offset);
1658
1659         /* Increment number of inner iterations */
1660         inneriter                  += j_index_end - j_index_start;
1661
1662         /* Outer loop uses 18 flops */
1663     }
1664
1665     /* Increment number of outer iterations */
1666     outeriter        += nri;
1667
1668     /* Update outer/inner flops */
1669
1670     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*297);
1671 }