src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/legacyheaders/vec.h"
  47 #include "nrnb.h"
  48
  49 #include "kernelutil_sparc64_hpc_ace_double.h"
  50
  51 /*
  52  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sparc64_hpc_ace_double
  53  * Electrostatics interaction: ReactionField
  54  * VdW interaction:            LennardJones
  55  * Geometry:                   Water3-Water3
  56  * Calculate force/pot:        PotentialAndForce
  57  */
  58 void
  59 nb_kernel_ElecRFCut_VdwLJSw_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       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 111     real             rswitch_scalar,d_scalar;
 112     _fjsp_v2r8       itab_tmp;
 113     _fjsp_v2r8       dummy_mask,cutoff_mask;
 114     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 115     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 116     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 117
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
 132     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
 133     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     /* 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     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 162     rcutoff_scalar   = fr->rcoulomb;
 163     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 164     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 165
 166     rswitch_scalar   = fr->rvdw_switch;
 167     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
 168     /* Setup switch parameters */
 169     d_scalar         = rcutoff_scalar-rswitch_scalar;
 170     d                = gmx_fjsp_set1_v2r8(d_scalar);
 171     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
 172     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 173     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 174     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
 175     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 176     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 177
 178     /* Avoid stupid compiler warnings */
 179     jnrA = jnrB = 0;
 180     j_coord_offsetA = 0;
 181     j_coord_offsetB = 0;
 182
 183     outeriter        = 0;
 184     inneriter        = 0;
 185
 186     /* Start outer loop over neighborlists */
 187     for(iidx=0; iidx<nri; iidx++)
 188     {
 189         /* Load shift vector for this list */
 190         i_shift_offset   = DIM*shiftidx[iidx];
 191
 192         /* Load limits for loop over neighbors */
 193         j_index_start    = jindex[iidx];
 194         j_index_end      = jindex[iidx+1];
 195
 196         /* Get outer coordinate index */
 197         inr              = iinr[iidx];
 198         i_coord_offset   = DIM*inr;
 199
 200         /* Load i particle coords and add shift vector */
 201         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
 202                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 203
 204         fix0             = _fjsp_setzero_v2r8();
 205         fiy0             = _fjsp_setzero_v2r8();
 206         fiz0             = _fjsp_setzero_v2r8();
 207         fix1             = _fjsp_setzero_v2r8();
 208         fiy1             = _fjsp_setzero_v2r8();
 209         fiz1             = _fjsp_setzero_v2r8();
 210         fix2             = _fjsp_setzero_v2r8();
 211         fiy2             = _fjsp_setzero_v2r8();
 212         fiz2             = _fjsp_setzero_v2r8();
 213
 214         /* Reset potential sums */
 215         velecsum         = _fjsp_setzero_v2r8();
 216         vvdwsum          = _fjsp_setzero_v2r8();
 217
 218         /* Start inner kernel loop */
 219         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 220         {
 221
 222             /* Get j neighbor index, and coordinate index */
 223             jnrA             = jjnr[jidx];
 224             jnrB             = jjnr[jidx+1];
 225             j_coord_offsetA  = DIM*jnrA;
 226             j_coord_offsetB  = DIM*jnrB;
 227
 228             /* load j atom coordinates */
 229             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 230                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 231
 232             /* Calculate displacement vector */
 233             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 234             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 235             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 236             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 237             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 238             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 239             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 240             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 241             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 242             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 243             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 244             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 245             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 246             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 247             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 248             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 249             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 250             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 251             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 252             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 253             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 254             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 255             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 256             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 257             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 258             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 259             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 260
 261             /* Calculate squared distance and things based on it */
 262             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 263             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 264             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 265             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 266             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 267             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 268             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 269             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 270             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 271
 272             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 273             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 274             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 275             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 276             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 277             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 278             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 279             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 280             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 281
 282             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 283             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 284             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 285             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 286             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 287             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 288             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 289             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 290             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 291
 292             fjx0             = _fjsp_setzero_v2r8();
 293             fjy0             = _fjsp_setzero_v2r8();
 294             fjz0             = _fjsp_setzero_v2r8();
 295             fjx1             = _fjsp_setzero_v2r8();
 296             fjy1             = _fjsp_setzero_v2r8();
 297             fjz1             = _fjsp_setzero_v2r8();
 298             fjx2             = _fjsp_setzero_v2r8();
 299             fjy2             = _fjsp_setzero_v2r8();
 300             fjz2             = _fjsp_setzero_v2r8();
 301
 302             /**************************
 303              * CALCULATE INTERACTIONS *
 304              **************************/
 305
 306             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 307             {
 308
 309             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 310
 311             /* REACTION-FIELD ELECTROSTATICS */
 312             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 313             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 314
 315             /* LENNARD-JONES DISPERSION/REPULSION */
 316
 317             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 318             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 319             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 320             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 321             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 322
 323             d                = _fjsp_sub_v2r8(r00,rswitch);
 324             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 325             d2               = _fjsp_mul_v2r8(d,d);
 326             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 327
 328             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 329
 330             /* Evaluate switch function */
 331             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 332             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 333             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
 334             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 335
 336             /* Update potential sum for this i atom from the interaction with this j atom. */
 337             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 338             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 339             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 340             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 341
 342             fscal            = _fjsp_add_v2r8(felec,fvdw);
 343
 344             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 345
 346             /* Update vectorial force */
 347             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 348             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 349             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 350
 351             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 352             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 353             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 354
 355             }
 356
 357             /**************************
 358              * CALCULATE INTERACTIONS *
 359              **************************/
 360
 361             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 362             {
 363
 364             /* REACTION-FIELD ELECTROSTATICS */
 365             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
 366             felec            = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
 367
 368             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 369
 370             /* Update potential sum for this i atom from the interaction with this j atom. */
 371             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 372             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 373
 374             fscal            = felec;
 375
 376             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 377
 378             /* Update vectorial force */
 379             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 380             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 381             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 382
 383             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 384             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 385             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 386
 387             }
 388
 389             /**************************
 390              * CALCULATE INTERACTIONS *
 391              **************************/
 392
 393             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 394             {
 395
 396             /* REACTION-FIELD ELECTROSTATICS */
 397             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
 398             felec            = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
 399
 400             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
 401
 402             /* Update potential sum for this i atom from the interaction with this j atom. */
 403             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 404             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 405
 406             fscal            = felec;
 407
 408             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 409
 410             /* Update vectorial force */
 411             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 412             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 413             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 414
 415             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 416             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 417             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 418
 419             }
 420
 421             /**************************
 422              * CALCULATE INTERACTIONS *
 423              **************************/
 424
 425             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 426             {
 427
 428             /* REACTION-FIELD ELECTROSTATICS */
 429             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 430             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 431
 432             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 436             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 437
 438             fscal            = felec;
 439
 440             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 441
 442             /* Update vectorial force */
 443             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 444             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 445             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 446
 447             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 448             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 449             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 450
 451             }
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 458             {
 459
 460             /* REACTION-FIELD ELECTROSTATICS */
 461             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 462             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 463
 464             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 465
 466             /* Update potential sum for this i atom from the interaction with this j atom. */
 467             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 468             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 469
 470             fscal            = felec;
 471
 472             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 473
 474             /* Update vectorial force */
 475             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 476             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 477             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 478
 479             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 480             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 481             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 482
 483             }
 484
 485             /**************************
 486              * CALCULATE INTERACTIONS *
 487              **************************/
 488
 489             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 490             {
 491
 492             /* REACTION-FIELD ELECTROSTATICS */
 493             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 494             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 495
 496             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 497
 498             /* Update potential sum for this i atom from the interaction with this j atom. */
 499             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 500             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 501
 502             fscal            = felec;
 503
 504             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 505
 506             /* Update vectorial force */
 507             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 508             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 509             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 510
 511             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 512             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 513             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 514
 515             }
 516
 517             /**************************
 518              * CALCULATE INTERACTIONS *
 519              **************************/
 520
 521             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 522             {
 523
 524             /* REACTION-FIELD ELECTROSTATICS */
 525             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 526             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 527
 528             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 529
 530             /* Update potential sum for this i atom from the interaction with this j atom. */
 531             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 532             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 533
 534             fscal            = felec;
 535
 536             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 537
 538             /* Update vectorial force */
 539             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 540             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 541             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 542
 543             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 544             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 545             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 546
 547             }
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 554             {
 555
 556             /* REACTION-FIELD ELECTROSTATICS */
 557             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
 558             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
 559
 560             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 561
 562             /* Update potential sum for this i atom from the interaction with this j atom. */
 563             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 564             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 565
 566             fscal            = felec;
 567
 568             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 569
 570             /* Update vectorial force */
 571             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 572             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 573             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 574
 575             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 576             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 577             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 578
 579             }
 580
 581             /**************************
 582              * CALCULATE INTERACTIONS *
 583              **************************/
 584
 585             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
 586             {
 587
 588             /* REACTION-FIELD ELECTROSTATICS */
 589             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
 590             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
 591
 592             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
 593
 594             /* Update potential sum for this i atom from the interaction with this j atom. */
 595             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 596             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 597
 598             fscal            = felec;
 599
 600             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 601
 602             /* Update vectorial force */
 603             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
 604             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
 605             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
 606
 607             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
 608             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
 609             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
 610
 611             }
 612
 613             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 614
 615             /* Inner loop uses 385 flops */
 616         }
 617
 618         if(jidx<j_index_end)
 619         {
 620
 621             jnrA             = jjnr[jidx];
 622             j_coord_offsetA  = DIM*jnrA;
 623
 624             /* load j atom coordinates */
 625             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 626                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 627
 628             /* Calculate displacement vector */
 629             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 630             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 631             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 632             dx01             = _fjsp_sub_v2r8(ix0,jx1);
 633             dy01             = _fjsp_sub_v2r8(iy0,jy1);
 634             dz01             = _fjsp_sub_v2r8(iz0,jz1);
 635             dx02             = _fjsp_sub_v2r8(ix0,jx2);
 636             dy02             = _fjsp_sub_v2r8(iy0,jy2);
 637             dz02             = _fjsp_sub_v2r8(iz0,jz2);
 638             dx10             = _fjsp_sub_v2r8(ix1,jx0);
 639             dy10             = _fjsp_sub_v2r8(iy1,jy0);
 640             dz10             = _fjsp_sub_v2r8(iz1,jz0);
 641             dx11             = _fjsp_sub_v2r8(ix1,jx1);
 642             dy11             = _fjsp_sub_v2r8(iy1,jy1);
 643             dz11             = _fjsp_sub_v2r8(iz1,jz1);
 644             dx12             = _fjsp_sub_v2r8(ix1,jx2);
 645             dy12             = _fjsp_sub_v2r8(iy1,jy2);
 646             dz12             = _fjsp_sub_v2r8(iz1,jz2);
 647             dx20             = _fjsp_sub_v2r8(ix2,jx0);
 648             dy20             = _fjsp_sub_v2r8(iy2,jy0);
 649             dz20             = _fjsp_sub_v2r8(iz2,jz0);
 650             dx21             = _fjsp_sub_v2r8(ix2,jx1);
 651             dy21             = _fjsp_sub_v2r8(iy2,jy1);
 652             dz21             = _fjsp_sub_v2r8(iz2,jz1);
 653             dx22             = _fjsp_sub_v2r8(ix2,jx2);
 654             dy22             = _fjsp_sub_v2r8(iy2,jy2);
 655             dz22             = _fjsp_sub_v2r8(iz2,jz2);
 656
 657             /* Calculate squared distance and things based on it */
 658             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 659             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
 660             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
 661             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
 662             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
 663             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
 664             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
 665             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
 666             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
 667
 668             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 669             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
 670             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
 671             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
 672             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
 673             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
 674             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
 675             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
 676             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
 677
 678             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 679             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
 680             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
 681             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
 682             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
 683             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
 684             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
 685             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
 686             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
 687
 688             fjx0             = _fjsp_setzero_v2r8();
 689             fjy0             = _fjsp_setzero_v2r8();
 690             fjz0             = _fjsp_setzero_v2r8();
 691             fjx1             = _fjsp_setzero_v2r8();
 692             fjy1             = _fjsp_setzero_v2r8();
 693             fjz1             = _fjsp_setzero_v2r8();
 694             fjx2             = _fjsp_setzero_v2r8();
 695             fjy2             = _fjsp_setzero_v2r8();
 696             fjz2             = _fjsp_setzero_v2r8();
 697
 698             /**************************
 699              * CALCULATE INTERACTIONS *
 700              **************************/
 701
 702             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 703             {
 704
 705             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 706
 707             /* REACTION-FIELD ELECTROSTATICS */
 708             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
 709             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
 710
 711             /* LENNARD-JONES DISPERSION/REPULSION */
 712
 713             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 714             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
 715             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 716             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
 717             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
 718
 719             d                = _fjsp_sub_v2r8(r00,rswitch);
 720             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
 721             d2               = _fjsp_mul_v2r8(d,d);
 722             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
 723
 724             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
 725
 726             /* Evaluate switch function */
 727             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 728             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
 729             vvdw             = _fjsp_mul_v2r8(vvdw,sw);
 730             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 731
 732             /* Update potential sum for this i atom from the interaction with this j atom. */
 733             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 734             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 735             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 736             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 737             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 738             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 739
 740             fscal            = _fjsp_add_v2r8(felec,fvdw);
 741
 742             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 743
 744             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 745
 746             /* Update vectorial force */
 747             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 748             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 749             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 750
 751             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
 752             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
 753             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
 754
 755             }
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
 762             {
 763
 764             /* REACTION-FIELD ELECTROSTATICS */
 765             velec            = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
 766             felec            = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
 767
 768             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
 769
 770             /* Update potential sum for this i atom from the interaction with this j atom. */
 771             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 772             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 773             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 774
 775             fscal            = felec;
 776
 777             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 778
 779             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 780
 781             /* Update vectorial force */
 782             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
 783             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
 784             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
 785
 786             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
 787             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
 788             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
 789
 790             }
 791
 792             /**************************
 793              * CALCULATE INTERACTIONS *
 794              **************************/
 795
 796             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
 797             {
 798
 799             /* REACTION-FIELD ELECTROSTATICS */
 800             velec            = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
 801             felec            = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
 802
 803             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
 804
 805             /* Update potential sum for this i atom from the interaction with this j atom. */
 806             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 807             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 808             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 809
 810             fscal            = felec;
 811
 812             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 813
 814             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 815
 816             /* Update vectorial force */
 817             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
 818             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
 819             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
 820
 821             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
 822             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
 823             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
 824
 825             }
 826
 827             /**************************
 828              * CALCULATE INTERACTIONS *
 829              **************************/
 830
 831             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
 832             {
 833
 834             /* REACTION-FIELD ELECTROSTATICS */
 835             velec            = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
 836             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
 837
 838             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
 839
 840             /* Update potential sum for this i atom from the interaction with this j atom. */
 841             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 842             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 843             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 844
 845             fscal            = felec;
 846
 847             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 848
 849             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 850
 851             /* Update vectorial force */
 852             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
 853             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
 854             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
 855
 856             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
 857             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
 858             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
 859
 860             }
 861
 862             /**************************
 863              * CALCULATE INTERACTIONS *
 864              **************************/
 865
 866             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
 867             {
 868
 869             /* REACTION-FIELD ELECTROSTATICS */
 870             velec            = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
 871             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
 872
 873             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
 874
 875             /* Update potential sum for this i atom from the interaction with this j atom. */
 876             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 877             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 878             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 879
 880             fscal            = felec;
 881
 882             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 883
 884             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 885
 886             /* Update vectorial force */
 887             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
 888             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
 889             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
 890
 891             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
 892             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
 893             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
 894
 895             }
 896
 897             /**************************
 898              * CALCULATE INTERACTIONS *
 899              **************************/
 900
 901             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
 902             {
 903
 904             /* REACTION-FIELD ELECTROSTATICS */
 905             velec            = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
 906             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
 907
 908             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
 909
 910             /* Update potential sum for this i atom from the interaction with this j atom. */
 911             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 912             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 913             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 914
 915             fscal            = felec;
 916
 917             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 918
 919             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 920
 921             /* Update vectorial force */
 922             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
 923             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
 924             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
 925
 926             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
 927             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
 928             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
 929
 930             }
 931
 932             /**************************
 933              * CALCULATE INTERACTIONS *
 934              **************************/
 935
 936             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
 937             {
 938
 939             /* REACTION-FIELD ELECTROSTATICS */
 940             velec            = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
 941             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
 942
 943             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
 944
 945             /* Update potential sum for this i atom from the interaction with this j atom. */
 946             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 947             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 948             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 949
 950             fscal            = felec;
 951
 952             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 953
 954             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 955
 956             /* Update vectorial force */
 957             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
 958             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
 959             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
 960
 961             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
 962             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
 963             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
 964
 965             }
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
 972             {
 973
 974             /* REACTION-FIELD ELECTROSTATICS */
 975             velec            = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
 976             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
 977
 978             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
 979
 980             /* Update potential sum for this i atom from the interaction with this j atom. */
 981             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 982             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 983             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 984
 985             fscal            = felec;
 986
 987             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 988
 989             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 990
 991             /* Update vectorial force */
 992             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
 993             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
 994             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
 995
 996             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
 997             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
 998             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
 999
1000             }
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1007             {
1008
1009             /* REACTION-FIELD ELECTROSTATICS */
1010             velec            = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
1011             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1012
1013             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1014
1015             /* Update potential sum for this i atom from the interaction with this j atom. */
1016             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
1017             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
1018             velecsum         = _fjsp_add_v2r8(velecsum,velec);
1019
1020             fscal            = felec;
1021
1022             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1023
1024             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1025
1026             /* Update vectorial force */
1027             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1028             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1029             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1030
1031             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1032             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1033             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1034
1035             }
1036
1037             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1038
1039             /* Inner loop uses 385 flops */
1040         }
1041
1042         /* End of innermost loop */
1043
1044         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1045                                               f+i_coord_offset,fshift+i_shift_offset);
1046
1047         ggid                        = gid[iidx];
1048         /* Update potential energies */
1049         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
1050         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
1051
1052         /* Increment number of inner iterations */
1053         inneriter                  += j_index_end - j_index_start;
1054
1055         /* Outer loop uses 20 flops */
1056     }
1057
1058     /* Increment number of outer iterations */
1059     outeriter        += nri;
1060
1061     /* Update outer/inner flops */
1062
1063     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*385);
1064 }
1065 /*
1066  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sparc64_hpc_ace_double
1067  * Electrostatics interaction: ReactionField
1068  * VdW interaction:            LennardJones
1069  * Geometry:                   Water3-Water3
1070  * Calculate force/pot:        Force
1071  */
1072 void
1073 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sparc64_hpc_ace_double
1074                     (t_nblist                    * gmx_restrict       nlist,
1075                      rvec                        * gmx_restrict          xx,
1076                      rvec                        * gmx_restrict          ff,
1077                      t_forcerec                  * gmx_restrict          fr,
1078                      t_mdatoms                   * gmx_restrict     mdatoms,
1079                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1080                      t_nrnb                      * gmx_restrict        nrnb)
1081 {
1082     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1083      * just 0 for non-waters.
1084      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1085      * jnr indices corresponding to data put in the four positions in the SIMD register.
1086      */
1087     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1088     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1089     int              jnrA,jnrB;
1090     int              j_coord_offsetA,j_coord_offsetB;
1091     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1092     real             rcutoff_scalar;
1093     real             *shiftvec,*fshift,*x,*f;
1094     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1095     int              vdwioffset0;
1096     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1097     int              vdwioffset1;
1098     _fjsp_v2r8       ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1099     int              vdwioffset2;
1100     _fjsp_v2r8       ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1101     int              vdwjidx0A,vdwjidx0B;
1102     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1103     int              vdwjidx1A,vdwjidx1B;
1104     _fjsp_v2r8       jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1105     int              vdwjidx2A,vdwjidx2B;
1106     _fjsp_v2r8       jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1107     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1108     _fjsp_v2r8       dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1109     _fjsp_v2r8       dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1110     _fjsp_v2r8       dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1111     _fjsp_v2r8       dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1112     _fjsp_v2r8       dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1113     _fjsp_v2r8       dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1114     _fjsp_v2r8       dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1115     _fjsp_v2r8       dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1116     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
1117     real             *charge;
1118     int              nvdwtype;
1119     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1120     int              *vdwtype;
1121     real             *vdwparam;
1122     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
1123     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
1124     _fjsp_v2r8       rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1125     real             rswitch_scalar,d_scalar;
1126     _fjsp_v2r8       itab_tmp;
1127     _fjsp_v2r8       dummy_mask,cutoff_mask;
1128     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
1129     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
1130     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1131
1132     x                = xx[0];
1133     f                = ff[0];
1134
1135     nri              = nlist->nri;
1136     iinr             = nlist->iinr;
1137     jindex           = nlist->jindex;
1138     jjnr             = nlist->jjnr;
1139     shiftidx         = nlist->shift;
1140     gid              = nlist->gid;
1141     shiftvec         = fr->shift_vec[0];
1142     fshift           = fr->fshift[0];
1143     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
1144     charge           = mdatoms->chargeA;
1145     krf              = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1146     krf2             = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1147     crf              = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1148     nvdwtype         = fr->ntype;
1149     vdwparam         = fr->nbfp;
1150     vdwtype          = mdatoms->typeA;
1151
1152     /* Setup water-specific parameters */
1153     inr              = nlist->iinr[0];
1154     iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1155     iq1              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1156     iq2              = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1157     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1158
1159     jq0              = gmx_fjsp_set1_v2r8(charge[inr+0]);
1160     jq1              = gmx_fjsp_set1_v2r8(charge[inr+1]);
1161     jq2              = gmx_fjsp_set1_v2r8(charge[inr+2]);
1162     vdwjidx0A        = 2*vdwtype[inr+0];
1163     qq00             = _fjsp_mul_v2r8(iq0,jq0);
1164     c6_00            = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
1165     c12_00           = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
1166     qq01             = _fjsp_mul_v2r8(iq0,jq1);
1167     qq02             = _fjsp_mul_v2r8(iq0,jq2);
1168     qq10             = _fjsp_mul_v2r8(iq1,jq0);
1169     qq11             = _fjsp_mul_v2r8(iq1,jq1);
1170     qq12             = _fjsp_mul_v2r8(iq1,jq2);
1171     qq20             = _fjsp_mul_v2r8(iq2,jq0);
1172     qq21             = _fjsp_mul_v2r8(iq2,jq1);
1173     qq22             = _fjsp_mul_v2r8(iq2,jq2);
1174
1175     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1176     rcutoff_scalar   = fr->rcoulomb;
1177     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1178     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
1179
1180     rswitch_scalar   = fr->rvdw_switch;
1181     rswitch          = gmx_fjsp_set1_v2r8(rswitch_scalar);
1182     /* Setup switch parameters */
1183     d_scalar         = rcutoff_scalar-rswitch_scalar;
1184     d                = gmx_fjsp_set1_v2r8(d_scalar);
1185     swV3             = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
1186     swV4             = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1187     swV5             = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1188     swF2             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
1189     swF3             = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1190     swF4             = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1191
1192     /* Avoid stupid compiler warnings */
1193     jnrA = jnrB = 0;
1194     j_coord_offsetA = 0;
1195     j_coord_offsetB = 0;
1196
1197     outeriter        = 0;
1198     inneriter        = 0;
1199
1200     /* Start outer loop over neighborlists */
1201     for(iidx=0; iidx<nri; iidx++)
1202     {
1203         /* Load shift vector for this list */
1204         i_shift_offset   = DIM*shiftidx[iidx];
1205
1206         /* Load limits for loop over neighbors */
1207         j_index_start    = jindex[iidx];
1208         j_index_end      = jindex[iidx+1];
1209
1210         /* Get outer coordinate index */
1211         inr              = iinr[iidx];
1212         i_coord_offset   = DIM*inr;
1213
1214         /* Load i particle coords and add shift vector */
1215         gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
1216                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1217
1218         fix0             = _fjsp_setzero_v2r8();
1219         fiy0             = _fjsp_setzero_v2r8();
1220         fiz0             = _fjsp_setzero_v2r8();
1221         fix1             = _fjsp_setzero_v2r8();
1222         fiy1             = _fjsp_setzero_v2r8();
1223         fiz1             = _fjsp_setzero_v2r8();
1224         fix2             = _fjsp_setzero_v2r8();
1225         fiy2             = _fjsp_setzero_v2r8();
1226         fiz2             = _fjsp_setzero_v2r8();
1227
1228         /* Start inner kernel loop */
1229         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1230         {
1231
1232             /* Get j neighbor index, and coordinate index */
1233             jnrA             = jjnr[jidx];
1234             jnrB             = jjnr[jidx+1];
1235             j_coord_offsetA  = DIM*jnrA;
1236             j_coord_offsetB  = DIM*jnrB;
1237
1238             /* load j atom coordinates */
1239             gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1240                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1241
1242             /* Calculate displacement vector */
1243             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1244             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1245             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1246             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1247             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1248             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1249             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1250             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1251             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1252             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1253             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1254             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1255             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1256             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1257             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1258             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1259             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1260             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1261             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1262             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1263             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1264             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1265             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1266             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1267             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1268             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1269             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1270
1271             /* Calculate squared distance and things based on it */
1272             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1273             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1274             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1275             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1276             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1277             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1278             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1279             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1280             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1281
1282             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1283             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1284             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1285             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1286             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1287             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1288             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1289             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1290             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1291
1292             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1293             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1294             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1295             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1296             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1297             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1298             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1299             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1300             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1301
1302             fjx0             = _fjsp_setzero_v2r8();
1303             fjy0             = _fjsp_setzero_v2r8();
1304             fjz0             = _fjsp_setzero_v2r8();
1305             fjx1             = _fjsp_setzero_v2r8();
1306             fjy1             = _fjsp_setzero_v2r8();
1307             fjz1             = _fjsp_setzero_v2r8();
1308             fjx2             = _fjsp_setzero_v2r8();
1309             fjy2             = _fjsp_setzero_v2r8();
1310             fjz2             = _fjsp_setzero_v2r8();
1311
1312             /**************************
1313              * CALCULATE INTERACTIONS *
1314              **************************/
1315
1316             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1317             {
1318
1319             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1320
1321             /* REACTION-FIELD ELECTROSTATICS */
1322             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1323
1324             /* LENNARD-JONES DISPERSION/REPULSION */
1325
1326             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1327             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
1328             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1329             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1330             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1331
1332             d                = _fjsp_sub_v2r8(r00,rswitch);
1333             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1334             d2               = _fjsp_mul_v2r8(d,d);
1335             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1336
1337             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1338
1339             /* Evaluate switch function */
1340             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1341             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1342             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1343
1344             fscal            = _fjsp_add_v2r8(felec,fvdw);
1345
1346             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1347
1348             /* Update vectorial force */
1349             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1350             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1351             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1352
1353             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1354             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1355             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1356
1357             }
1358
1359             /**************************
1360              * CALCULATE INTERACTIONS *
1361              **************************/
1362
1363             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1364             {
1365
1366             /* REACTION-FIELD ELECTROSTATICS */
1367             felec            = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1368
1369             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1370
1371             fscal            = felec;
1372
1373             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1374
1375             /* Update vectorial force */
1376             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1377             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1378             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1379
1380             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1381             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1382             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1383
1384             }
1385
1386             /**************************
1387              * CALCULATE INTERACTIONS *
1388              **************************/
1389
1390             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1391             {
1392
1393             /* REACTION-FIELD ELECTROSTATICS */
1394             felec            = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1395
1396             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1397
1398             fscal            = felec;
1399
1400             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1401
1402             /* Update vectorial force */
1403             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1404             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1405             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1406
1407             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1408             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1409             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1410
1411             }
1412
1413             /**************************
1414              * CALCULATE INTERACTIONS *
1415              **************************/
1416
1417             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1418             {
1419
1420             /* REACTION-FIELD ELECTROSTATICS */
1421             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1422
1423             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1424
1425             fscal            = felec;
1426
1427             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1428
1429             /* Update vectorial force */
1430             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1431             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1432             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1433
1434             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1435             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1436             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1437
1438             }
1439
1440             /**************************
1441              * CALCULATE INTERACTIONS *
1442              **************************/
1443
1444             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1445             {
1446
1447             /* REACTION-FIELD ELECTROSTATICS */
1448             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1449
1450             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1451
1452             fscal            = felec;
1453
1454             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1455
1456             /* Update vectorial force */
1457             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1458             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1459             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1460
1461             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1462             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1463             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1464
1465             }
1466
1467             /**************************
1468              * CALCULATE INTERACTIONS *
1469              **************************/
1470
1471             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1472             {
1473
1474             /* REACTION-FIELD ELECTROSTATICS */
1475             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1476
1477             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1478
1479             fscal            = felec;
1480
1481             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1482
1483             /* Update vectorial force */
1484             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1485             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1486             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1487
1488             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1489             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1490             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1491
1492             }
1493
1494             /**************************
1495              * CALCULATE INTERACTIONS *
1496              **************************/
1497
1498             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1499             {
1500
1501             /* REACTION-FIELD ELECTROSTATICS */
1502             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1503
1504             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1505
1506             fscal            = felec;
1507
1508             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1509
1510             /* Update vectorial force */
1511             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1512             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1513             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1514
1515             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1516             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1517             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1518
1519             }
1520
1521             /**************************
1522              * CALCULATE INTERACTIONS *
1523              **************************/
1524
1525             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1526             {
1527
1528             /* REACTION-FIELD ELECTROSTATICS */
1529             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1530
1531             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1532
1533             fscal            = felec;
1534
1535             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1536
1537             /* Update vectorial force */
1538             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1539             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1540             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1541
1542             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1543             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1544             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1545
1546             }
1547
1548             /**************************
1549              * CALCULATE INTERACTIONS *
1550              **************************/
1551
1552             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1553             {
1554
1555             /* REACTION-FIELD ELECTROSTATICS */
1556             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1557
1558             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1559
1560             fscal            = felec;
1561
1562             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1563
1564             /* Update vectorial force */
1565             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1566             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1567             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1568
1569             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1570             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1571             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1572
1573             }
1574
1575             gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1576
1577             /* Inner loop uses 328 flops */
1578         }
1579
1580         if(jidx<j_index_end)
1581         {
1582
1583             jnrA             = jjnr[jidx];
1584             j_coord_offsetA  = DIM*jnrA;
1585
1586             /* load j atom coordinates */
1587             gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1588                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1589
1590             /* Calculate displacement vector */
1591             dx00             = _fjsp_sub_v2r8(ix0,jx0);
1592             dy00             = _fjsp_sub_v2r8(iy0,jy0);
1593             dz00             = _fjsp_sub_v2r8(iz0,jz0);
1594             dx01             = _fjsp_sub_v2r8(ix0,jx1);
1595             dy01             = _fjsp_sub_v2r8(iy0,jy1);
1596             dz01             = _fjsp_sub_v2r8(iz0,jz1);
1597             dx02             = _fjsp_sub_v2r8(ix0,jx2);
1598             dy02             = _fjsp_sub_v2r8(iy0,jy2);
1599             dz02             = _fjsp_sub_v2r8(iz0,jz2);
1600             dx10             = _fjsp_sub_v2r8(ix1,jx0);
1601             dy10             = _fjsp_sub_v2r8(iy1,jy0);
1602             dz10             = _fjsp_sub_v2r8(iz1,jz0);
1603             dx11             = _fjsp_sub_v2r8(ix1,jx1);
1604             dy11             = _fjsp_sub_v2r8(iy1,jy1);
1605             dz11             = _fjsp_sub_v2r8(iz1,jz1);
1606             dx12             = _fjsp_sub_v2r8(ix1,jx2);
1607             dy12             = _fjsp_sub_v2r8(iy1,jy2);
1608             dz12             = _fjsp_sub_v2r8(iz1,jz2);
1609             dx20             = _fjsp_sub_v2r8(ix2,jx0);
1610             dy20             = _fjsp_sub_v2r8(iy2,jy0);
1611             dz20             = _fjsp_sub_v2r8(iz2,jz0);
1612             dx21             = _fjsp_sub_v2r8(ix2,jx1);
1613             dy21             = _fjsp_sub_v2r8(iy2,jy1);
1614             dz21             = _fjsp_sub_v2r8(iz2,jz1);
1615             dx22             = _fjsp_sub_v2r8(ix2,jx2);
1616             dy22             = _fjsp_sub_v2r8(iy2,jy2);
1617             dz22             = _fjsp_sub_v2r8(iz2,jz2);
1618
1619             /* Calculate squared distance and things based on it */
1620             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1621             rsq01            = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1622             rsq02            = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1623             rsq10            = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1624             rsq11            = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1625             rsq12            = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1626             rsq20            = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1627             rsq21            = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1628             rsq22            = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1629
1630             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
1631             rinv01           = gmx_fjsp_invsqrt_v2r8(rsq01);
1632             rinv02           = gmx_fjsp_invsqrt_v2r8(rsq02);
1633             rinv10           = gmx_fjsp_invsqrt_v2r8(rsq10);
1634             rinv11           = gmx_fjsp_invsqrt_v2r8(rsq11);
1635             rinv12           = gmx_fjsp_invsqrt_v2r8(rsq12);
1636             rinv20           = gmx_fjsp_invsqrt_v2r8(rsq20);
1637             rinv21           = gmx_fjsp_invsqrt_v2r8(rsq21);
1638             rinv22           = gmx_fjsp_invsqrt_v2r8(rsq22);
1639
1640             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
1641             rinvsq01         = _fjsp_mul_v2r8(rinv01,rinv01);
1642             rinvsq02         = _fjsp_mul_v2r8(rinv02,rinv02);
1643             rinvsq10         = _fjsp_mul_v2r8(rinv10,rinv10);
1644             rinvsq11         = _fjsp_mul_v2r8(rinv11,rinv11);
1645             rinvsq12         = _fjsp_mul_v2r8(rinv12,rinv12);
1646             rinvsq20         = _fjsp_mul_v2r8(rinv20,rinv20);
1647             rinvsq21         = _fjsp_mul_v2r8(rinv21,rinv21);
1648             rinvsq22         = _fjsp_mul_v2r8(rinv22,rinv22);
1649
1650             fjx0             = _fjsp_setzero_v2r8();
1651             fjy0             = _fjsp_setzero_v2r8();
1652             fjz0             = _fjsp_setzero_v2r8();
1653             fjx1             = _fjsp_setzero_v2r8();
1654             fjy1             = _fjsp_setzero_v2r8();
1655             fjz1             = _fjsp_setzero_v2r8();
1656             fjx2             = _fjsp_setzero_v2r8();
1657             fjy2             = _fjsp_setzero_v2r8();
1658             fjz2             = _fjsp_setzero_v2r8();
1659
1660             /**************************
1661              * CALCULATE INTERACTIONS *
1662              **************************/
1663
1664             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1665             {
1666
1667             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
1668
1669             /* REACTION-FIELD ELECTROSTATICS */
1670             felec            = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1671
1672             /* LENNARD-JONES DISPERSION/REPULSION */
1673
1674             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1675             vvdw6            = _fjsp_mul_v2r8(c6_00,rinvsix);
1676             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
1677             vvdw             = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
1678             fvdw             = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
1679
1680             d                = _fjsp_sub_v2r8(r00,rswitch);
1681             d                = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
1682             d2               = _fjsp_mul_v2r8(d,d);
1683             sw               = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
1684
1685             dsw              = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
1686
1687             /* Evaluate switch function */
1688             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1689             fvdw             = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
1690             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1691
1692             fscal            = _fjsp_add_v2r8(felec,fvdw);
1693
1694             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1695
1696             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1697
1698             /* Update vectorial force */
1699             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
1700             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1701             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1702
1703             fjx0             = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1704             fjy0             = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1705             fjz0             = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1706
1707             }
1708
1709             /**************************
1710              * CALCULATE INTERACTIONS *
1711              **************************/
1712
1713             if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1714             {
1715
1716             /* REACTION-FIELD ELECTROSTATICS */
1717             felec            = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1718
1719             cutoff_mask      = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1720
1721             fscal            = felec;
1722
1723             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1724
1725             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1726
1727             /* Update vectorial force */
1728             fix0             = _fjsp_madd_v2r8(dx01,fscal,fix0);
1729             fiy0             = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1730             fiz0             = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1731
1732             fjx1             = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1733             fjy1             = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1734             fjz1             = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1735
1736             }
1737
1738             /**************************
1739              * CALCULATE INTERACTIONS *
1740              **************************/
1741
1742             if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1743             {
1744
1745             /* REACTION-FIELD ELECTROSTATICS */
1746             felec            = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1747
1748             cutoff_mask      = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1749
1750             fscal            = felec;
1751
1752             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1753
1754             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1755
1756             /* Update vectorial force */
1757             fix0             = _fjsp_madd_v2r8(dx02,fscal,fix0);
1758             fiy0             = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1759             fiz0             = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1760
1761             fjx2             = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1762             fjy2             = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1763             fjz2             = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1764
1765             }
1766
1767             /**************************
1768              * CALCULATE INTERACTIONS *
1769              **************************/
1770
1771             if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1772             {
1773
1774             /* REACTION-FIELD ELECTROSTATICS */
1775             felec            = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1776
1777             cutoff_mask      = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1778
1779             fscal            = felec;
1780
1781             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1782
1783             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1784
1785             /* Update vectorial force */
1786             fix1             = _fjsp_madd_v2r8(dx10,fscal,fix1);
1787             fiy1             = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1788             fiz1             = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1789
1790             fjx0             = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1791             fjy0             = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1792             fjz0             = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1793
1794             }
1795
1796             /**************************
1797              * CALCULATE INTERACTIONS *
1798              **************************/
1799
1800             if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1801             {
1802
1803             /* REACTION-FIELD ELECTROSTATICS */
1804             felec            = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1805
1806             cutoff_mask      = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1807
1808             fscal            = felec;
1809
1810             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1811
1812             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1813
1814             /* Update vectorial force */
1815             fix1             = _fjsp_madd_v2r8(dx11,fscal,fix1);
1816             fiy1             = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1817             fiz1             = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1818
1819             fjx1             = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1820             fjy1             = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1821             fjz1             = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1822
1823             }
1824
1825             /**************************
1826              * CALCULATE INTERACTIONS *
1827              **************************/
1828
1829             if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1830             {
1831
1832             /* REACTION-FIELD ELECTROSTATICS */
1833             felec            = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1834
1835             cutoff_mask      = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1836
1837             fscal            = felec;
1838
1839             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1840
1841             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1842
1843             /* Update vectorial force */
1844             fix1             = _fjsp_madd_v2r8(dx12,fscal,fix1);
1845             fiy1             = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1846             fiz1             = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1847
1848             fjx2             = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1849             fjy2             = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1850             fjz2             = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1851
1852             }
1853
1854             /**************************
1855              * CALCULATE INTERACTIONS *
1856              **************************/
1857
1858             if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1859             {
1860
1861             /* REACTION-FIELD ELECTROSTATICS */
1862             felec            = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1863
1864             cutoff_mask      = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1865
1866             fscal            = felec;
1867
1868             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1869
1870             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1871
1872             /* Update vectorial force */
1873             fix2             = _fjsp_madd_v2r8(dx20,fscal,fix2);
1874             fiy2             = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1875             fiz2             = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1876
1877             fjx0             = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1878             fjy0             = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1879             fjz0             = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1880
1881             }
1882
1883             /**************************
1884              * CALCULATE INTERACTIONS *
1885              **************************/
1886
1887             if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1888             {
1889
1890             /* REACTION-FIELD ELECTROSTATICS */
1891             felec            = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1892
1893             cutoff_mask      = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1894
1895             fscal            = felec;
1896
1897             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1898
1899             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1900
1901             /* Update vectorial force */
1902             fix2             = _fjsp_madd_v2r8(dx21,fscal,fix2);
1903             fiy2             = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1904             fiz2             = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1905
1906             fjx1             = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1907             fjy1             = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1908             fjz1             = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1909
1910             }
1911
1912             /**************************
1913              * CALCULATE INTERACTIONS *
1914              **************************/
1915
1916             if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1917             {
1918
1919             /* REACTION-FIELD ELECTROSTATICS */
1920             felec            = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1921
1922             cutoff_mask      = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1923
1924             fscal            = felec;
1925
1926             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
1927
1928             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1929
1930             /* Update vectorial force */
1931             fix2             = _fjsp_madd_v2r8(dx22,fscal,fix2);
1932             fiy2             = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1933             fiz2             = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1934
1935             fjx2             = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1936             fjy2             = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1937             fjz2             = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1938
1939             }
1940
1941             gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1942
1943             /* Inner loop uses 328 flops */
1944         }
1945
1946         /* End of innermost loop */
1947
1948         gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1949                                               f+i_coord_offset,fshift+i_shift_offset);
1950
1951         /* Increment number of inner iterations */
1952         inneriter                  += j_index_end - j_index_start;
1953
1954         /* Outer loop uses 18 flops */
1955     }
1956
1957     /* Increment number of outer iterations */
1958     outeriter        += nri;
1959
1960     /* Update outer/inner flops */
1961
1962     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*328);
1963 }