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) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
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  26  * control is crucial - bugs must be traceable. We will be happy to
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     int              vdwjidx1A,vdwjidx1B;
  88     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  89     int              vdwjidx2A,vdwjidx2B;
  90     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  91     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  93     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  94     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  96     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  97     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  99     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 100     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     int              nvdwtype;
 103     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 104     int              *vdwtype;
 105     real             *vdwparam;
 106     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 107     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 108     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 109     real             *vftab;
 110     _fjsp_v2r8       itab_tmp;
 111     _fjsp_v2r8       dummy_mask,cutoff_mask;
 112     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 113     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 114     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 115
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129     nvdwtype         = fr->ntype;
 130     vdwparam         = fr->nbfp;
 131     vdwtype          = mdatoms->typeA;
 132
 133     vftab            = kernel_data->table_vdw->data;
 134     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 139     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 140     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 144     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 145     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 146     vdwjidx0A        = 2*vdwtype[inr+0];
 147     qq00             = _fjsp_mul_v2r8(iq0,jq0);
 148     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
 149     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
 150     qq01             = _fjsp_mul_v2r8(iq0,jq1);
 151     qq02             = _fjsp_mul_v2r8(iq0,jq2);
 152     qq10             = _fjsp_mul_v2r8(iq1,jq0);
 153     qq11             = _fjsp_mul_v2r8(iq1,jq1);
 154     qq12             = _fjsp_mul_v2r8(iq1,jq2);
 155     qq20             = _fjsp_mul_v2r8(iq2,jq0);
 156     qq21             = _fjsp_mul_v2r8(iq2,jq1);
 157     qq22             = _fjsp_mul_v2r8(iq2,jq2);
 158
 159     /* Avoid stupid compiler warnings */
 160     jnrA = jnrB = 0;
 161     j_coord_offsetA = 0;
 162     j_coord_offsetB = 0;
 163
 164     outeriter        = 0;
 165     inneriter        = 0;
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 184
 185         fix0             = _fjsp_setzero_v2r8();
 186         fiy0             = _fjsp_setzero_v2r8();
 187         fiz0             = _fjsp_setzero_v2r8();
 188         fix1             = _fjsp_setzero_v2r8();
 189         fiy1             = _fjsp_setzero_v2r8();
 190         fiz1             = _fjsp_setzero_v2r8();
 191         fix2             = _fjsp_setzero_v2r8();
 192         fiy2             = _fjsp_setzero_v2r8();
 193         fiz2             = _fjsp_setzero_v2r8();
 194
 195         /* Reset potential sums */
 196         velecsum         = _fjsp_setzero_v2r8();
 197         vvdwsum          = _fjsp_setzero_v2r8();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             j_coord_offsetA  = DIM*jnrA;
 207             j_coord_offsetB  = DIM*jnrB;
 208
 209             /* load j atom coordinates */
 210             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 211                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 212
 213             /* Calculate displacement vector */
 214             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 215             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 216             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 217             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 218             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 219             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 220             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 221             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 222             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 223             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 224             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 225             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 226             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 227             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 228             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 229             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 230             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 231             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 232             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 233             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 234             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 235             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 236             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 237             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 238             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 239             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 240             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 241
 242             /* Calculate squared distance and things based on it */
 243             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 244             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 245             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 246             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 247             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 248             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 249             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 250             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 251             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 252
 253             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 254             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 255             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 256             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 257             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 258             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 259             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 260             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 261             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 262
 263             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 264             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 265             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 266             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 267             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 268             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 269             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 270             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 271             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 272
 273             fjx0             = _fjsp_setzero_v2r8();
 274             fjy0             = _fjsp_setzero_v2r8();
 275             fjz0             = _fjsp_setzero_v2r8();
 276             fjx1             = _fjsp_setzero_v2r8();
 277             fjy1             = _fjsp_setzero_v2r8();
 278             fjz1             = _fjsp_setzero_v2r8();
 279             fjx2             = _fjsp_setzero_v2r8();
 280             fjy2             = _fjsp_setzero_v2r8();
 281             fjz2             = _fjsp_setzero_v2r8();
 282
 283             /**************************
 284              * CALCULATE INTERACTIONS *
 285              **************************/
 286
 287             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 288
 289             /* Calculate table index by multiplying r with table scale and truncate to integer */
 290             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 291             itab_tmp         = _fjsp_dtox_v2r8(rt);
 292             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 293             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 294             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 295
 296             vfconv.i[0]     *= 8;
 297             vfconv.i[1]     *= 8;
 298
 299             /* COULOMB ELECTROSTATICS */
 300             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 301             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 302
 303             /* CUBIC SPLINE TABLE DISPERSION */
 304             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 305             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
 306             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 307             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 308             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
 309             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 310             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 311             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 312             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 313             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 314             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 315
 316             /* CUBIC SPLINE TABLE REPULSION */
 317             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 318             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
 319             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 320             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 321             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
 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             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 326             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 327             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 328             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 329             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 330
 331             /* Update potential sum for this i atom from the interaction with this j atom. */
 332             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 333             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 334
 335             fscal            = _fjsp_add_v2r8(felec,fvdw);
 336
 337             /* Update vectorial force */
 338             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 339             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 340             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 341
 342             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 343             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 344             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 345
 346             /**************************
 347              * CALCULATE INTERACTIONS *
 348              **************************/
 349
 350             /* COULOMB ELECTROSTATICS */
 351             velec            = _fjsp_mul_v2r8(qq01,rinv01);
 352             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
 353
 354             /* Update potential sum for this i atom from the interaction with this j atom. */
 355             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 356
 357             fscal            = felec;
 358
 359             /* Update vectorial force */
 360             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 361             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 362             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 363
 364             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 365             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 366             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 367
 368             /**************************
 369              * CALCULATE INTERACTIONS *
 370              **************************/
 371
 372             /* COULOMB ELECTROSTATICS */
 373             velec            = _fjsp_mul_v2r8(qq02,rinv02);
 374             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
 375
 376             /* Update potential sum for this i atom from the interaction with this j atom. */
 377             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 378
 379             fscal            = felec;
 380
 381             /* Update vectorial force */
 382             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 383             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 384             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 385
 386             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 387             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 388             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 389
 390             /**************************
 391              * CALCULATE INTERACTIONS *
 392              **************************/
 393
 394             /* COULOMB ELECTROSTATICS */
 395             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 396             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 400
 401             fscal            = felec;
 402
 403             /* Update vectorial force */
 404             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 405             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 406             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 407
 408             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 409             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 410             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 411
 412             /**************************
 413              * CALCULATE INTERACTIONS *
 414              **************************/
 415
 416             /* COULOMB ELECTROSTATICS */
 417             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 418             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 419
 420             /* Update potential sum for this i atom from the interaction with this j atom. */
 421             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 422
 423             fscal            = felec;
 424
 425             /* Update vectorial force */
 426             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 427             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 428             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 429
 430             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 431             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 432             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 433
 434             /**************************
 435              * CALCULATE INTERACTIONS *
 436              **************************/
 437
 438             /* COULOMB ELECTROSTATICS */
 439             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 440             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 441
 442             /* Update potential sum for this i atom from the interaction with this j atom. */
 443             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 444
 445             fscal            = felec;
 446
 447             /* Update vectorial force */
 448             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 449             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 450             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 451
 452             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 453             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 454             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             /* COULOMB ELECTROSTATICS */
 461             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 462             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 463
 464             /* Update potential sum for this i atom from the interaction with this j atom. */
 465             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 466
 467             fscal            = felec;
 468
 469             /* Update vectorial force */
 470             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 471             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 472             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 473
 474             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 475             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 476             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 477
 478             /**************************
 479              * CALCULATE INTERACTIONS *
 480              **************************/
 481
 482             /* COULOMB ELECTROSTATICS */
 483             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 484             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 485
 486             /* Update potential sum for this i atom from the interaction with this j atom. */
 487             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 488
 489             fscal            = felec;
 490
 491             /* Update vectorial force */
 492             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 493             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 494             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 495
 496             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 497             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 498             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 499
 500             /**************************
 501              * CALCULATE INTERACTIONS *
 502              **************************/
 503
 504             /* COULOMB ELECTROSTATICS */
 505             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 506             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 507
 508             /* Update potential sum for this i atom from the interaction with this j atom. */
 509             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 510
 511             fscal            = felec;
 512
 513             /* Update vectorial force */
 514             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 515             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 516             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 517
 518             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 519             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 520             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 521
 522             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 523
 524             /* Inner loop uses 314 flops */
 525         }
 526
 527         if(jidx<j_index_end)
 528         {
 529
 530             jnrA             = jjnr[jidx];
 531             j_coord_offsetA  = DIM*jnrA;
 532
 533             /* load j atom coordinates */
 534             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 535                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 536
 537             /* Calculate displacement vector */
 538             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 539             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 540             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 541             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 542             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 543             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 544             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 545             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 546             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 547             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 548             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 549             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 550             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 551             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 552             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 553             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 554             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 555             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 556             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 557             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 558             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 559             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 560             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 561             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 562             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 563             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 564             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 565
 566             /* Calculate squared distance and things based on it */
 567             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 568             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 569             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 570             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 571             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 572             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 573             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 574             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 575             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 576
 577             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 578             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 579             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 580             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 581             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 582             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 583             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 584             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 585             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 586
 587             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 588             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 589             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 590             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 591             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 592             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 593             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 594             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 595             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 596
 597             fjx0             = _fjsp_setzero_v2r8();
 598             fjy0             = _fjsp_setzero_v2r8();
 599             fjz0             = _fjsp_setzero_v2r8();
 600             fjx1             = _fjsp_setzero_v2r8();
 601             fjy1             = _fjsp_setzero_v2r8();
 602             fjz1             = _fjsp_setzero_v2r8();
 603             fjx2             = _fjsp_setzero_v2r8();
 604             fjy2             = _fjsp_setzero_v2r8();
 605             fjz2             = _fjsp_setzero_v2r8();
 606
 607             /**************************
 608              * CALCULATE INTERACTIONS *
 609              **************************/
 610
 611             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 612
 613             /* Calculate table index by multiplying r with table scale and truncate to integer */
 614             rt               = _fjsp_mul_v2r8(r00,vftabscale);
 615             itab_tmp         = _fjsp_dtox_v2r8(rt);
 616             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
 617             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
 618             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
 619
 620             vfconv.i[0]     *= 8;
 621             vfconv.i[1]     *= 8;
 622
 623             /* COULOMB ELECTROSTATICS */
 624             velec            = _fjsp_mul_v2r8(qq00,rinv00);
 625             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
 626
 627             /* CUBIC SPLINE TABLE DISPERSION */
 628             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
 629             F                = _fjsp_setzero_v2r8();
 630             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 631             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
 632             H                = _fjsp_setzero_v2r8();
 633             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 634             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 635             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 636             vvdw6            = _fjsp_mul_v2r8(c6_00,VV);
 637             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 638             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
 639
 640             /* CUBIC SPLINE TABLE REPULSION */
 641             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
 642             F                = _fjsp_setzero_v2r8();
 643             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
 644             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
 645             H                = _fjsp_setzero_v2r8();
 646             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
 647             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
 648             VV               = _fjsp_madd_v2r8(vfeps,Fp,Y);
 649             vvdw12           = _fjsp_mul_v2r8(c12_00,VV);
 650             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
 651             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
 652             vvdw             = _fjsp_add_v2r8(vvdw12,vvdw6);
 653             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
 654
 655             /* Update potential sum for this i atom from the interaction with this j atom. */
 656             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 657             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 658             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 659             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 660
 661             fscal            = _fjsp_add_v2r8(felec,fvdw);
 662
 663             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 664
 665             /* Update vectorial force */
 666             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 667             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 668             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 669
 670             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 671             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 672             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 673
 674             /**************************
 675              * CALCULATE INTERACTIONS *
 676              **************************/
 677
 678             /* COULOMB ELECTROSTATICS */
 679             velec            = _fjsp_mul_v2r8(qq01,rinv01);
 680             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
 681
 682             /* Update potential sum for this i atom from the interaction with this j atom. */
 683             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 684             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 685
 686             fscal            = felec;
 687
 688             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 689
 690             /* Update vectorial force */
 691             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 692             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 693             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 694
 695             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 696             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 697             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 698
 699             /**************************
 700              * CALCULATE INTERACTIONS *
 701              **************************/
 702
 703             /* COULOMB ELECTROSTATICS */
 704             velec            = _fjsp_mul_v2r8(qq02,rinv02);
 705             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
 706
 707             /* Update potential sum for this i atom from the interaction with this j atom. */
 708             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 709             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 710
 711             fscal            = felec;
 712
 713             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 714
 715             /* Update vectorial force */
 716             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 717             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 718             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 719
 720             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 721             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 722             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 723
 724             /**************************
 725              * CALCULATE INTERACTIONS *
 726              **************************/
 727
 728             /* COULOMB ELECTROSTATICS */
 729             velec            = _fjsp_mul_v2r8(qq10,rinv10);
 730             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
 731
 732             /* Update potential sum for this i atom from the interaction with this j atom. */
 733             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 734             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 735
 736             fscal            = felec;
 737
 738             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 739
 740             /* Update vectorial force */
 741             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 742             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 743             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 744
 745             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 746             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 747             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 748
 749             /**************************
 750              * CALCULATE INTERACTIONS *
 751              **************************/
 752
 753             /* COULOMB ELECTROSTATICS */
 754             velec            = _fjsp_mul_v2r8(qq11,rinv11);
 755             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
 756
 757             /* Update potential sum for this i atom from the interaction with this j atom. */
 758             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 759             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 760
 761             fscal            = felec;
 762
 763             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 764
 765             /* Update vectorial force */
 766             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 767             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 768             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 769
 770             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 771             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 772             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 773
 774             /**************************
 775              * CALCULATE INTERACTIONS *
 776              **************************/
 777
 778             /* COULOMB ELECTROSTATICS */
 779             velec            = _fjsp_mul_v2r8(qq12,rinv12);
 780             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
 781
 782             /* Update potential sum for this i atom from the interaction with this j atom. */
 783             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 784             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 785
 786             fscal            = felec;
 787
 788             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 789
 790             /* Update vectorial force */
 791             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 792             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 793             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 794
 795             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 796             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 797             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 798
 799             /**************************
 800              * CALCULATE INTERACTIONS *
 801              **************************/
 802
 803             /* COULOMB ELECTROSTATICS */
 804             velec            = _fjsp_mul_v2r8(qq20,rinv20);
 805             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
 806
 807             /* Update potential sum for this i atom from the interaction with this j atom. */
 808             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 809             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 810
 811             fscal            = felec;
 812
 813             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 814
 815             /* Update vectorial force */
 816             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 817             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 818             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 819
 820             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 821             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 822             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 823
 824             /**************************
 825              * CALCULATE INTERACTIONS *
 826              **************************/
 827
 828             /* COULOMB ELECTROSTATICS */
 829             velec            = _fjsp_mul_v2r8(qq21,rinv21);
 830             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
 831
 832             /* Update potential sum for this i atom from the interaction with this j atom. */
 833             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 834             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 835
 836             fscal            = felec;
 837
 838             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 839
 840             /* Update vectorial force */
 841             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 842             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 843             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 844
 845             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 846             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 847             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 848
 849             /**************************
 850              * CALCULATE INTERACTIONS *
 851              **************************/
 852
 853             /* COULOMB ELECTROSTATICS */
 854             velec            = _fjsp_mul_v2r8(qq22,rinv22);
 855             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
 856
 857             /* Update potential sum for this i atom from the interaction with this j atom. */
 858             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 859             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 860
 861             fscal            = felec;
 862
 863             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 864
 865             /* Update vectorial force */
 866             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 867             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 868             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 869
 870             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 871             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 872             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 873
 874             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 875
 876             /* Inner loop uses 314 flops */
 877         }
 878
 879         /* End of innermost loop */
 880
 881         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 882                                               f+i_coord_offset,fshift+i_shift_offset);
 883
 884         ggid                        = gid[iidx];
 885         /* Update potential energies */
 886         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 887         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 888
 889         /* Increment number of inner iterations */
 890         inneriter                  += j_index_end - j_index_start;
 891
 892         /* Outer loop uses 20 flops */
 893     }
 894
 895     /* Increment number of outer iterations */
 896     outeriter        += nri;
 897
 898     /* Update outer/inner flops */
 899
 900     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*314);
 901 }
 902 /*
 903  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
 904  * Electrostatics interaction: Coulomb
 905  * VdW interaction:            CubicSplineTable
 906  * Geometry:                   Water3-Water3
 907  * Calculate force/pot:        Force
 908  */
 909 void
 910 nb_kernel_ElecCoul_VdwCSTab_GeomW3W3_F_sparc64_hpc_ace_double
 911                     (t_nblist                    * gmx_restrict       nlist,
 912                      rvec                        * gmx_restrict          xx,
 913                      rvec                        * gmx_restrict          ff,
 914                      t_forcerec                  * gmx_restrict          fr,
 915                      t_mdatoms                   * gmx_restrict     mdatoms,
 916                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 917                      t_nrnb                      * gmx_restrict        nrnb)
 918 {
 919     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 920      * just 0 for non-waters.
 921      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 922      * jnr indices corresponding to data put in the four positions in the SIMD register.
 923      */
 924     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 925     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 926     int              jnrA,jnrB;
 927     int              j_coord_offsetA,j_coord_offsetB;
 928     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 929     real             rcutoff_scalar;
 930     real             *shiftvec,*fshift,*x,*f;
 931     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 932     int              vdwioffset0;
 933     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 934     int              vdwioffset1;
 935     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 936     int              vdwioffset2;
 937     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 938     int              vdwjidx0A,vdwjidx0B;
 939     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 940     int              vdwjidx1A,vdwjidx1B;
 941     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 942     int              vdwjidx2A,vdwjidx2B;
 943     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 944     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 945     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 946     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 947     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 948     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 949     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 950     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 951     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 952     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 953     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 954     real             *charge;
 955     int              nvdwtype;
 956     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 957     int              *vdwtype;
 958     real             *vdwparam;
 959     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 960     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 961     _fjsp_v2r8       rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 962     real             *vftab;
 963     _fjsp_v2r8       itab_tmp;
 964     _fjsp_v2r8       dummy_mask,cutoff_mask;
 965     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 966     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 967     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 968
 969     x                = xx[0];
 970     f                = ff[0];
 971
 972     nri              = nlist->nri;
 973     iinr             = nlist->iinr;
 974     jindex           = nlist->jindex;
 975     jjnr             = nlist->jjnr;
 976     shiftidx         = nlist->shift;
 977     gid              = nlist->gid;
 978     shiftvec         = fr->shift_vec[0];
 979     fshift           = fr->fshift[0];
 980     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 981     charge           = mdatoms->chargeA;
 982     nvdwtype         = fr->ntype;
 983     vdwparam         = fr->nbfp;
 984     vdwtype          = mdatoms->typeA;
 985
 986     vftab            = kernel_data->table_vdw->data;
 987     vftabscale       = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
 988
 989     /* Setup water-specific parameters */
 990     inr              = nlist->iinr[0];
 991     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
 992     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
 993     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
 994     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 995
 996     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
 997     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
 998     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
 999     vdwjidx0A        = 2*vdwtype[inr+0];
1000     qq00             = _fjsp_mul_v2r8(iq0,jq0);
1001     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1002     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1003     qq01             = _fjsp_mul_v2r8(iq0,jq1);
1004     qq02             = _fjsp_mul_v2r8(iq0,jq2);
1005     qq10             = _fjsp_mul_v2r8(iq1,jq0);
1006     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1007     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1008     qq20             = _fjsp_mul_v2r8(iq2,jq0);
1009     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1010     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1011
1012     /* Avoid stupid compiler warnings */
1013     jnrA = jnrB = 0;
1014     j_coord_offsetA = 0;
1015     j_coord_offsetB = 0;
1016
1017     outeriter        = 0;
1018     inneriter        = 0;
1019
1020     /* Start outer loop over neighborlists */
1021     for(iidx=0; iidx<nri; iidx++)
1022     {
1023         /* Load shift vector for this list */
1024         i_shift_offset   = DIM*shiftidx[iidx];
1025
1026         /* Load limits for loop over neighbors */
1027         j_index_start    = jindex[iidx];
1028         j_index_end      = jindex[iidx+1];
1029
1030         /* Get outer coordinate index */
1031         inr              = iinr[iidx];
1032         i_coord_offset   = DIM*inr;
1033
1034         /* Load i particle coords and add shift vector */
1035         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1036                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1037
1038         fix0             = _fjsp_setzero_v2r8();
1039         fiy0             = _fjsp_setzero_v2r8();
1040         fiz0             = _fjsp_setzero_v2r8();
1041         fix1             = _fjsp_setzero_v2r8();
1042         fiy1             = _fjsp_setzero_v2r8();
1043         fiz1             = _fjsp_setzero_v2r8();
1044         fix2             = _fjsp_setzero_v2r8();
1045         fiy2             = _fjsp_setzero_v2r8();
1046         fiz2             = _fjsp_setzero_v2r8();
1047
1048         /* Start inner kernel loop */
1049         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1050         {
1051
1052             /* Get j neighbor index, and coordinate index */
1053             jnrA             = jjnr[jidx];
1054             jnrB             = jjnr[jidx+1];
1055             j_coord_offsetA  = DIM*jnrA;
1056             j_coord_offsetB  = DIM*jnrB;
1057
1058             /* load j atom coordinates */
1059             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1060                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1061
1062             /* Calculate displacement vector */
1063             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1064             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1065             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1066             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1067             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1068             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1069             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1070             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1071             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1072             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1073             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1074             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1075             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1076             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1077             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1078             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1079             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1080             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1081             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1082             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1083             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1084             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1085             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1086             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1087             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1088             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1089             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1090
1091             /* Calculate squared distance and things based on it */
1092             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1093             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1094             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1095             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1096             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1097             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1098             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1099             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1100             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1101
1102             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1103             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1104             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1105             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1106             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1107             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1108             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1109             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1110             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1111
1112             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1113             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1114             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1115             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1116             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1117             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1118             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1119             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1120             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1121
1122             fjx0             = _fjsp_setzero_v2r8();
1123             fjy0             = _fjsp_setzero_v2r8();
1124             fjz0             = _fjsp_setzero_v2r8();
1125             fjx1             = _fjsp_setzero_v2r8();
1126             fjy1             = _fjsp_setzero_v2r8();
1127             fjz1             = _fjsp_setzero_v2r8();
1128             fjx2             = _fjsp_setzero_v2r8();
1129             fjy2             = _fjsp_setzero_v2r8();
1130             fjz2             = _fjsp_setzero_v2r8();
1131
1132             /**************************
1133              * CALCULATE INTERACTIONS *
1134              **************************/
1135
1136             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1137
1138             /* Calculate table index by multiplying r with table scale and truncate to integer */
1139             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1140             itab_tmp         = _fjsp_dtox_v2r8(rt);
1141             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1142             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1143             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1144
1145             vfconv.i[0]     *= 8;
1146             vfconv.i[1]     *= 8;
1147
1148             /* COULOMB ELECTROSTATICS */
1149             velec            = _fjsp_mul_v2r8(qq00,rinv00);
1150             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
1151
1152             /* CUBIC SPLINE TABLE DISPERSION */
1153             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1154             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] );
1155             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1156             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1157             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 2 );
1158             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1159             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1160             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1161             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1162
1163             /* CUBIC SPLINE TABLE REPULSION */
1164             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1165             F                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 4 );
1166             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1167             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1168             H                = _fjsp_load_v2r8( vftab + vfconv.i[1] + 6 );
1169             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1170             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1171             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1172             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1173             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1174
1175             fscal            = _fjsp_add_v2r8(felec,fvdw);
1176
1177             /* Update vectorial force */
1178             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1179             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1180             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1181
1182             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1183             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1184             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1185
1186             /**************************
1187              * CALCULATE INTERACTIONS *
1188              **************************/
1189
1190             /* COULOMB ELECTROSTATICS */
1191             velec            = _fjsp_mul_v2r8(qq01,rinv01);
1192             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
1193
1194             fscal            = felec;
1195
1196             /* Update vectorial force */
1197             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1198             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1199             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1200
1201             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1202             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1203             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1204
1205             /**************************
1206              * CALCULATE INTERACTIONS *
1207              **************************/
1208
1209             /* COULOMB ELECTROSTATICS */
1210             velec            = _fjsp_mul_v2r8(qq02,rinv02);
1211             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
1212
1213             fscal            = felec;
1214
1215             /* Update vectorial force */
1216             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1217             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1218             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1219
1220             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1221             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1222             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1223
1224             /**************************
1225              * CALCULATE INTERACTIONS *
1226              **************************/
1227
1228             /* COULOMB ELECTROSTATICS */
1229             velec            = _fjsp_mul_v2r8(qq10,rinv10);
1230             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
1231
1232             fscal            = felec;
1233
1234             /* Update vectorial force */
1235             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1236             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1237             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1238
1239             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1240             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1241             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1242
1243             /**************************
1244              * CALCULATE INTERACTIONS *
1245              **************************/
1246
1247             /* COULOMB ELECTROSTATICS */
1248             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1249             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1250
1251             fscal            = felec;
1252
1253             /* Update vectorial force */
1254             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1255             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1256             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1257
1258             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1259             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1260             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1261
1262             /**************************
1263              * CALCULATE INTERACTIONS *
1264              **************************/
1265
1266             /* COULOMB ELECTROSTATICS */
1267             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1268             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1269
1270             fscal            = felec;
1271
1272             /* Update vectorial force */
1273             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1274             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1275             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1276
1277             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1278             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1279             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1280
1281             /**************************
1282              * CALCULATE INTERACTIONS *
1283              **************************/
1284
1285             /* COULOMB ELECTROSTATICS */
1286             velec            = _fjsp_mul_v2r8(qq20,rinv20);
1287             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
1288
1289             fscal            = felec;
1290
1291             /* Update vectorial force */
1292             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1293             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1294             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1295
1296             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1297             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1298             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1299
1300             /**************************
1301              * CALCULATE INTERACTIONS *
1302              **************************/
1303
1304             /* COULOMB ELECTROSTATICS */
1305             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1306             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1307
1308             fscal            = felec;
1309
1310             /* Update vectorial force */
1311             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1312             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1313             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1314
1315             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1316             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1317             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1318
1319             /**************************
1320              * CALCULATE INTERACTIONS *
1321              **************************/
1322
1323             /* COULOMB ELECTROSTATICS */
1324             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1325             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1326
1327             fscal            = felec;
1328
1329             /* Update vectorial force */
1330             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1331             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1332             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1333
1334             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1335             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1336             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1337
1338             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1339
1340             /* Inner loop uses 297 flops */
1341         }
1342
1343         if(jidx<j_index_end)
1344         {
1345
1346             jnrA             = jjnr[jidx];
1347             j_coord_offsetA  = DIM*jnrA;
1348
1349             /* load j atom coordinates */
1350             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1351                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1352
1353             /* Calculate displacement vector */
1354             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1355             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1356             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1357             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1358             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1359             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1360             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1361             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1362             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1363             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1364             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1365             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1366             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1367             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1368             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1369             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1370             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1371             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1372             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1373             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1374             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1375             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1376             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1377             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1378             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1379             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1380             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1381
1382             /* Calculate squared distance and things based on it */
1383             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1384             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1385             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1386             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1387             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1388             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1389             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1390             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1391             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1392
1393             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1394             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1395             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1396             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1397             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1398             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1399             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1400             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1401             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1402
1403             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1404             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1405             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1406             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1407             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1408             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1409             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1410             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1411             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1412
1413             fjx0             = _fjsp_setzero_v2r8();
1414             fjy0             = _fjsp_setzero_v2r8();
1415             fjz0             = _fjsp_setzero_v2r8();
1416             fjx1             = _fjsp_setzero_v2r8();
1417             fjy1             = _fjsp_setzero_v2r8();
1418             fjz1             = _fjsp_setzero_v2r8();
1419             fjx2             = _fjsp_setzero_v2r8();
1420             fjy2             = _fjsp_setzero_v2r8();
1421             fjz2             = _fjsp_setzero_v2r8();
1422
1423             /**************************
1424              * CALCULATE INTERACTIONS *
1425              **************************/
1426
1427             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1428
1429             /* Calculate table index by multiplying r with table scale and truncate to integer */
1430             rt               = _fjsp_mul_v2r8(r00,vftabscale);
1431             itab_tmp         = _fjsp_dtox_v2r8(rt);
1432             vfeps            = _fjsp_sub_v2r8(rt, _fjsp_xtod_v2r8(itab_tmp));
1433             twovfeps         = _fjsp_add_v2r8(vfeps,vfeps);
1434             _fjsp_store_v2r8(&vfconv.simd,itab_tmp);
1435
1436             vfconv.i[0]     *= 8;
1437             vfconv.i[1]     *= 8;
1438
1439             /* COULOMB ELECTROSTATICS */
1440             velec            = _fjsp_mul_v2r8(qq00,rinv00);
1441             felec            = _fjsp_mul_v2r8(velec,rinvsq00);
1442
1443             /* CUBIC SPLINE TABLE DISPERSION */
1444             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] );
1445             F                = _fjsp_setzero_v2r8();
1446             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1447             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 2 );
1448             H                = _fjsp_setzero_v2r8();
1449             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1450             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1451             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1452             fvdw6            = _fjsp_mul_v2r8(c6_00,FF);
1453
1454             /* CUBIC SPLINE TABLE REPULSION */
1455             Y                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 4 );
1456             F                = _fjsp_setzero_v2r8();
1457             GMX_FJSP_TRANSPOSE2_V2R8(Y,F);
1458             G                = _fjsp_load_v2r8( vftab + vfconv.i[0] + 6 );
1459             H                = _fjsp_setzero_v2r8();
1460             GMX_FJSP_TRANSPOSE2_V2R8(G,H);
1461             Fp               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(H,vfeps,G),F);
1462             FF               = _fjsp_madd_v2r8(vfeps,_fjsp_madd_v2r8(twovfeps,H,G),Fp);
1463             fvdw12           = _fjsp_mul_v2r8(c12_00,FF);
1464             fvdw             = _fjsp_neg_v2r8(_fjsp_mul_v2r8(_fjsp_add_v2r8(fvdw6,fvdw12),_fjsp_mul_v2r8(vftabscale,rinv00)));
1465
1466             fscal            = _fjsp_add_v2r8(felec,fvdw);
1467
1468             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1469
1470             /* Update vectorial force */
1471             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1472             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1473             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1474
1475             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1476             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1477             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1478
1479             /**************************
1480              * CALCULATE INTERACTIONS *
1481              **************************/
1482
1483             /* COULOMB ELECTROSTATICS */
1484             velec            = _fjsp_mul_v2r8(qq01,rinv01);
1485             felec            = _fjsp_mul_v2r8(velec,rinvsq01);
1486
1487             fscal            = felec;
1488
1489             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1490
1491             /* Update vectorial force */
1492             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1493             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1494             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1495
1496             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1497             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1498             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1499
1500             /**************************
1501              * CALCULATE INTERACTIONS *
1502              **************************/
1503
1504             /* COULOMB ELECTROSTATICS */
1505             velec            = _fjsp_mul_v2r8(qq02,rinv02);
1506             felec            = _fjsp_mul_v2r8(velec,rinvsq02);
1507
1508             fscal            = felec;
1509
1510             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1511
1512             /* Update vectorial force */
1513             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1514             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1515             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1516
1517             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1518             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1519             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1520
1521             /**************************
1522              * CALCULATE INTERACTIONS *
1523              **************************/
1524
1525             /* COULOMB ELECTROSTATICS */
1526             velec            = _fjsp_mul_v2r8(qq10,rinv10);
1527             felec            = _fjsp_mul_v2r8(velec,rinvsq10);
1528
1529             fscal            = felec;
1530
1531             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1532
1533             /* Update vectorial force */
1534             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1535             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1536             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1537
1538             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1539             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1540             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1541
1542             /**************************
1543              * CALCULATE INTERACTIONS *
1544              **************************/
1545
1546             /* COULOMB ELECTROSTATICS */
1547             velec            = _fjsp_mul_v2r8(qq11,rinv11);
1548             felec            = _fjsp_mul_v2r8(velec,rinvsq11);
1549
1550             fscal            = felec;
1551
1552             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1553
1554             /* Update vectorial force */
1555             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1556             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1557             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1558
1559             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1560             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1561             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1562
1563             /**************************
1564              * CALCULATE INTERACTIONS *
1565              **************************/
1566
1567             /* COULOMB ELECTROSTATICS */
1568             velec            = _fjsp_mul_v2r8(qq12,rinv12);
1569             felec            = _fjsp_mul_v2r8(velec,rinvsq12);
1570
1571             fscal            = felec;
1572
1573             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1574
1575             /* Update vectorial force */
1576             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1577             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1578             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1579
1580             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1581             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1582             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1583
1584             /**************************
1585              * CALCULATE INTERACTIONS *
1586              **************************/
1587
1588             /* COULOMB ELECTROSTATICS */
1589             velec            = _fjsp_mul_v2r8(qq20,rinv20);
1590             felec            = _fjsp_mul_v2r8(velec,rinvsq20);
1591
1592             fscal            = felec;
1593
1594             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1595
1596             /* Update vectorial force */
1597             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1598             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1599             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1600
1601             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1602             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1603             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1604
1605             /**************************
1606              * CALCULATE INTERACTIONS *
1607              **************************/
1608
1609             /* COULOMB ELECTROSTATICS */
1610             velec            = _fjsp_mul_v2r8(qq21,rinv21);
1611             felec            = _fjsp_mul_v2r8(velec,rinvsq21);
1612
1613             fscal            = felec;
1614
1615             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1616
1617             /* Update vectorial force */
1618             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1619             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1620             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1621
1622             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1623             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1624             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1625
1626             /**************************
1627              * CALCULATE INTERACTIONS *
1628              **************************/
1629
1630             /* COULOMB ELECTROSTATICS */
1631             velec            = _fjsp_mul_v2r8(qq22,rinv22);
1632             felec            = _fjsp_mul_v2r8(velec,rinvsq22);
1633
1634             fscal            = felec;
1635
1636             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1637
1638             /* Update vectorial force */
1639             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1640             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1641             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1642
1643             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1644             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1645             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1646
1647             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1648
1649             /* Inner loop uses 297 flops */
1650         }
1651
1652         /* End of innermost loop */
1653
1654         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1655                                               f+i_coord_offset,fshift+i_shift_offset);
1656
1657         /* Increment number of inner iterations */
1658         inneriter                  += j_index_end - j_index_start;
1659
1660         /* Outer loop uses 18 flops */
1661     }
1662
1663     /* Increment number of outer iterations */
1664     outeriter        += nri;
1665
1666     /* Update outer/inner flops */
1667
1668     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*297);
1669 }