src/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sse2_single
  38  * Electrostatics interaction: CubicSplineTable
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             shX,shY,shZ,rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  75     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  77     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  78     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  79     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  80     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  81     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  82     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  83     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  84     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  85     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  86     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  87     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  88     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  89     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  90     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  91     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  92     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  93     real             *charge;
  94     int              nvdwtype;
  95     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  96     int              *vdwtype;
  97     real             *vdwparam;
  98     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  99     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 100     __m128i          vfitab;
 101     __m128i          ifour       = _mm_set1_epi32(4);
 102     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 103     real             *vftab;
 104     __m128           dummy_mask,cutoff_mask;
 105     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 106     __m128           one     = _mm_set1_ps(1.0);
 107     __m128           two     = _mm_set1_ps(2.0);
 108     x                = xx[0];
 109     f                = ff[0];
 110
 111     nri              = nlist->nri;
 112     iinr             = nlist->iinr;
 113     jindex           = nlist->jindex;
 114     jjnr             = nlist->jjnr;
 115     shiftidx         = nlist->shift;
 116     gid              = nlist->gid;
 117     shiftvec         = fr->shift_vec[0];
 118     fshift           = fr->fshift[0];
 119     facel            = _mm_set1_ps(fr->epsfac);
 120     charge           = mdatoms->chargeA;
 121     nvdwtype         = fr->ntype;
 122     vdwparam         = fr->nbfp;
 123     vdwtype          = mdatoms->typeA;
 124
 125     vftab            = kernel_data->table_elec->data;
 126     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
 127
 128     /* Setup water-specific parameters */
 129     inr              = nlist->iinr[0];
 130     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 131     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 132     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 133     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135     jq1              = _mm_set1_ps(charge[inr+1]);
 136     jq2              = _mm_set1_ps(charge[inr+2]);
 137     jq3              = _mm_set1_ps(charge[inr+3]);
 138     vdwjidx0A        = 2*vdwtype[inr+0];
 139     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 140     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 141     qq11             = _mm_mul_ps(iq1,jq1);
 142     qq12             = _mm_mul_ps(iq1,jq2);
 143     qq13             = _mm_mul_ps(iq1,jq3);
 144     qq21             = _mm_mul_ps(iq2,jq1);
 145     qq22             = _mm_mul_ps(iq2,jq2);
 146     qq23             = _mm_mul_ps(iq2,jq3);
 147     qq31             = _mm_mul_ps(iq3,jq1);
 148     qq32             = _mm_mul_ps(iq3,jq2);
 149     qq33             = _mm_mul_ps(iq3,jq3);
 150
 151     /* Avoid stupid compiler warnings */
 152     jnrA = jnrB = jnrC = jnrD = 0;
 153     j_coord_offsetA = 0;
 154     j_coord_offsetB = 0;
 155     j_coord_offsetC = 0;
 156     j_coord_offsetD = 0;
 157
 158     outeriter        = 0;
 159     inneriter        = 0;
 160
 161     /* Start outer loop over neighborlists */
 162     for(iidx=0; iidx<nri; iidx++)
 163     {
 164         /* Load shift vector for this list */
 165         i_shift_offset   = DIM*shiftidx[iidx];
 166         shX              = shiftvec[i_shift_offset+XX];
 167         shY              = shiftvec[i_shift_offset+YY];
 168         shZ              = shiftvec[i_shift_offset+ZZ];
 169
 170         /* Load limits for loop over neighbors */
 171         j_index_start    = jindex[iidx];
 172         j_index_end      = jindex[iidx+1];
 173
 174         /* Get outer coordinate index */
 175         inr              = iinr[iidx];
 176         i_coord_offset   = DIM*inr;
 177
 178         /* Load i particle coords and add shift vector */
 179         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 180         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 181         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 182         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 183         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 184         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 185         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 186         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 187         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 188         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
 189         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
 190         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
 191
 192         fix0             = _mm_setzero_ps();
 193         fiy0             = _mm_setzero_ps();
 194         fiz0             = _mm_setzero_ps();
 195         fix1             = _mm_setzero_ps();
 196         fiy1             = _mm_setzero_ps();
 197         fiz1             = _mm_setzero_ps();
 198         fix2             = _mm_setzero_ps();
 199         fiy2             = _mm_setzero_ps();
 200         fiz2             = _mm_setzero_ps();
 201         fix3             = _mm_setzero_ps();
 202         fiy3             = _mm_setzero_ps();
 203         fiz3             = _mm_setzero_ps();
 204
 205         /* Reset potential sums */
 206         velecsum         = _mm_setzero_ps();
 207         vvdwsum          = _mm_setzero_ps();
 208
 209         /* Start inner kernel loop */
 210         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 211         {
 212
 213             /* Get j neighbor index, and coordinate index */
 214             jnrA             = jjnr[jidx];
 215             jnrB             = jjnr[jidx+1];
 216             jnrC             = jjnr[jidx+2];
 217             jnrD             = jjnr[jidx+3];
 218
 219             j_coord_offsetA  = DIM*jnrA;
 220             j_coord_offsetB  = DIM*jnrB;
 221             j_coord_offsetC  = DIM*jnrC;
 222             j_coord_offsetD  = DIM*jnrD;
 223
 224             /* load j atom coordinates */
 225             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 226                                               x+j_coord_offsetC,x+j_coord_offsetD,
 227                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 228                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 229
 230             /* Calculate displacement vector */
 231             dx00             = _mm_sub_ps(ix0,jx0);
 232             dy00             = _mm_sub_ps(iy0,jy0);
 233             dz00             = _mm_sub_ps(iz0,jz0);
 234             dx11             = _mm_sub_ps(ix1,jx1);
 235             dy11             = _mm_sub_ps(iy1,jy1);
 236             dz11             = _mm_sub_ps(iz1,jz1);
 237             dx12             = _mm_sub_ps(ix1,jx2);
 238             dy12             = _mm_sub_ps(iy1,jy2);
 239             dz12             = _mm_sub_ps(iz1,jz2);
 240             dx13             = _mm_sub_ps(ix1,jx3);
 241             dy13             = _mm_sub_ps(iy1,jy3);
 242             dz13             = _mm_sub_ps(iz1,jz3);
 243             dx21             = _mm_sub_ps(ix2,jx1);
 244             dy21             = _mm_sub_ps(iy2,jy1);
 245             dz21             = _mm_sub_ps(iz2,jz1);
 246             dx22             = _mm_sub_ps(ix2,jx2);
 247             dy22             = _mm_sub_ps(iy2,jy2);
 248             dz22             = _mm_sub_ps(iz2,jz2);
 249             dx23             = _mm_sub_ps(ix2,jx3);
 250             dy23             = _mm_sub_ps(iy2,jy3);
 251             dz23             = _mm_sub_ps(iz2,jz3);
 252             dx31             = _mm_sub_ps(ix3,jx1);
 253             dy31             = _mm_sub_ps(iy3,jy1);
 254             dz31             = _mm_sub_ps(iz3,jz1);
 255             dx32             = _mm_sub_ps(ix3,jx2);
 256             dy32             = _mm_sub_ps(iy3,jy2);
 257             dz32             = _mm_sub_ps(iz3,jz2);
 258             dx33             = _mm_sub_ps(ix3,jx3);
 259             dy33             = _mm_sub_ps(iy3,jy3);
 260             dz33             = _mm_sub_ps(iz3,jz3);
 261
 262             /* Calculate squared distance and things based on it */
 263             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 264             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 265             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 266             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 267             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 268             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 269             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 270             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 271             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 272             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 273
 274             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 275             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 276             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 277             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 278             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 279             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 280             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 281             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 282             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 283
 284             rinvsq00         = gmx_mm_inv_ps(rsq00);
 285
 286             fjx0             = _mm_setzero_ps();
 287             fjy0             = _mm_setzero_ps();
 288             fjz0             = _mm_setzero_ps();
 289             fjx1             = _mm_setzero_ps();
 290             fjy1             = _mm_setzero_ps();
 291             fjz1             = _mm_setzero_ps();
 292             fjx2             = _mm_setzero_ps();
 293             fjy2             = _mm_setzero_ps();
 294             fjz2             = _mm_setzero_ps();
 295             fjx3             = _mm_setzero_ps();
 296             fjy3             = _mm_setzero_ps();
 297             fjz3             = _mm_setzero_ps();
 298
 299             /**************************
 300              * CALCULATE INTERACTIONS *
 301              **************************/
 302
 303             /* LENNARD-JONES DISPERSION/REPULSION */
 304
 305             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 306             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 307             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 308             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 309             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 310
 311             /* Update potential sum for this i atom from the interaction with this j atom. */
 312             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 313
 314             fscal            = fvdw;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = _mm_mul_ps(fscal,dx00);
 318             ty               = _mm_mul_ps(fscal,dy00);
 319             tz               = _mm_mul_ps(fscal,dz00);
 320
 321             /* Update vectorial force */
 322             fix0             = _mm_add_ps(fix0,tx);
 323             fiy0             = _mm_add_ps(fiy0,ty);
 324             fiz0             = _mm_add_ps(fiz0,tz);
 325
 326             fjx0             = _mm_add_ps(fjx0,tx);
 327             fjy0             = _mm_add_ps(fjy0,ty);
 328             fjz0             = _mm_add_ps(fjz0,tz);
 329
 330             /**************************
 331              * CALCULATE INTERACTIONS *
 332              **************************/
 333
 334             r11              = _mm_mul_ps(rsq11,rinv11);
 335
 336             /* Calculate table index by multiplying r with table scale and truncate to integer */
 337             rt               = _mm_mul_ps(r11,vftabscale);
 338             vfitab           = _mm_cvttps_epi32(rt);
 339             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 340             vfitab           = _mm_slli_epi32(vfitab,2);
 341
 342             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 343             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 344             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 345             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 346             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 347             _MM_TRANSPOSE4_PS(Y,F,G,H);
 348             Heps             = _mm_mul_ps(vfeps,H);
 349             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 350             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 351             velec            = _mm_mul_ps(qq11,VV);
 352             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 353             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
 354
 355             /* Update potential sum for this i atom from the interaction with this j atom. */
 356             velecsum         = _mm_add_ps(velecsum,velec);
 357
 358             fscal            = felec;
 359
 360             /* Calculate temporary vectorial force */
 361             tx               = _mm_mul_ps(fscal,dx11);
 362             ty               = _mm_mul_ps(fscal,dy11);
 363             tz               = _mm_mul_ps(fscal,dz11);
 364
 365             /* Update vectorial force */
 366             fix1             = _mm_add_ps(fix1,tx);
 367             fiy1             = _mm_add_ps(fiy1,ty);
 368             fiz1             = _mm_add_ps(fiz1,tz);
 369
 370             fjx1             = _mm_add_ps(fjx1,tx);
 371             fjy1             = _mm_add_ps(fjy1,ty);
 372             fjz1             = _mm_add_ps(fjz1,tz);
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             r12              = _mm_mul_ps(rsq12,rinv12);
 379
 380             /* Calculate table index by multiplying r with table scale and truncate to integer */
 381             rt               = _mm_mul_ps(r12,vftabscale);
 382             vfitab           = _mm_cvttps_epi32(rt);
 383             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 384             vfitab           = _mm_slli_epi32(vfitab,2);
 385
 386             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 387             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 388             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 389             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 390             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 391             _MM_TRANSPOSE4_PS(Y,F,G,H);
 392             Heps             = _mm_mul_ps(vfeps,H);
 393             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 394             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 395             velec            = _mm_mul_ps(qq12,VV);
 396             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 397             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
 398
 399             /* Update potential sum for this i atom from the interaction with this j atom. */
 400             velecsum         = _mm_add_ps(velecsum,velec);
 401
 402             fscal            = felec;
 403
 404             /* Calculate temporary vectorial force */
 405             tx               = _mm_mul_ps(fscal,dx12);
 406             ty               = _mm_mul_ps(fscal,dy12);
 407             tz               = _mm_mul_ps(fscal,dz12);
 408
 409             /* Update vectorial force */
 410             fix1             = _mm_add_ps(fix1,tx);
 411             fiy1             = _mm_add_ps(fiy1,ty);
 412             fiz1             = _mm_add_ps(fiz1,tz);
 413
 414             fjx2             = _mm_add_ps(fjx2,tx);
 415             fjy2             = _mm_add_ps(fjy2,ty);
 416             fjz2             = _mm_add_ps(fjz2,tz);
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             r13              = _mm_mul_ps(rsq13,rinv13);
 423
 424             /* Calculate table index by multiplying r with table scale and truncate to integer */
 425             rt               = _mm_mul_ps(r13,vftabscale);
 426             vfitab           = _mm_cvttps_epi32(rt);
 427             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 428             vfitab           = _mm_slli_epi32(vfitab,2);
 429
 430             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 431             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 432             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 433             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 434             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 435             _MM_TRANSPOSE4_PS(Y,F,G,H);
 436             Heps             = _mm_mul_ps(vfeps,H);
 437             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 438             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 439             velec            = _mm_mul_ps(qq13,VV);
 440             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 441             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
 442
 443             /* Update potential sum for this i atom from the interaction with this j atom. */
 444             velecsum         = _mm_add_ps(velecsum,velec);
 445
 446             fscal            = felec;
 447
 448             /* Calculate temporary vectorial force */
 449             tx               = _mm_mul_ps(fscal,dx13);
 450             ty               = _mm_mul_ps(fscal,dy13);
 451             tz               = _mm_mul_ps(fscal,dz13);
 452
 453             /* Update vectorial force */
 454             fix1             = _mm_add_ps(fix1,tx);
 455             fiy1             = _mm_add_ps(fiy1,ty);
 456             fiz1             = _mm_add_ps(fiz1,tz);
 457
 458             fjx3             = _mm_add_ps(fjx3,tx);
 459             fjy3             = _mm_add_ps(fjy3,ty);
 460             fjz3             = _mm_add_ps(fjz3,tz);
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             r21              = _mm_mul_ps(rsq21,rinv21);
 467
 468             /* Calculate table index by multiplying r with table scale and truncate to integer */
 469             rt               = _mm_mul_ps(r21,vftabscale);
 470             vfitab           = _mm_cvttps_epi32(rt);
 471             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 472             vfitab           = _mm_slli_epi32(vfitab,2);
 473
 474             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 475             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 476             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 477             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 478             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 479             _MM_TRANSPOSE4_PS(Y,F,G,H);
 480             Heps             = _mm_mul_ps(vfeps,H);
 481             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 482             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 483             velec            = _mm_mul_ps(qq21,VV);
 484             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 485             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
 486
 487             /* Update potential sum for this i atom from the interaction with this j atom. */
 488             velecsum         = _mm_add_ps(velecsum,velec);
 489
 490             fscal            = felec;
 491
 492             /* Calculate temporary vectorial force */
 493             tx               = _mm_mul_ps(fscal,dx21);
 494             ty               = _mm_mul_ps(fscal,dy21);
 495             tz               = _mm_mul_ps(fscal,dz21);
 496
 497             /* Update vectorial force */
 498             fix2             = _mm_add_ps(fix2,tx);
 499             fiy2             = _mm_add_ps(fiy2,ty);
 500             fiz2             = _mm_add_ps(fiz2,tz);
 501
 502             fjx1             = _mm_add_ps(fjx1,tx);
 503             fjy1             = _mm_add_ps(fjy1,ty);
 504             fjz1             = _mm_add_ps(fjz1,tz);
 505
 506             /**************************
 507              * CALCULATE INTERACTIONS *
 508              **************************/
 509
 510             r22              = _mm_mul_ps(rsq22,rinv22);
 511
 512             /* Calculate table index by multiplying r with table scale and truncate to integer */
 513             rt               = _mm_mul_ps(r22,vftabscale);
 514             vfitab           = _mm_cvttps_epi32(rt);
 515             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 516             vfitab           = _mm_slli_epi32(vfitab,2);
 517
 518             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 519             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 520             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 521             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 522             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 523             _MM_TRANSPOSE4_PS(Y,F,G,H);
 524             Heps             = _mm_mul_ps(vfeps,H);
 525             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 526             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 527             velec            = _mm_mul_ps(qq22,VV);
 528             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 529             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
 530
 531             /* Update potential sum for this i atom from the interaction with this j atom. */
 532             velecsum         = _mm_add_ps(velecsum,velec);
 533
 534             fscal            = felec;
 535
 536             /* Calculate temporary vectorial force */
 537             tx               = _mm_mul_ps(fscal,dx22);
 538             ty               = _mm_mul_ps(fscal,dy22);
 539             tz               = _mm_mul_ps(fscal,dz22);
 540
 541             /* Update vectorial force */
 542             fix2             = _mm_add_ps(fix2,tx);
 543             fiy2             = _mm_add_ps(fiy2,ty);
 544             fiz2             = _mm_add_ps(fiz2,tz);
 545
 546             fjx2             = _mm_add_ps(fjx2,tx);
 547             fjy2             = _mm_add_ps(fjy2,ty);
 548             fjz2             = _mm_add_ps(fjz2,tz);
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             r23              = _mm_mul_ps(rsq23,rinv23);
 555
 556             /* Calculate table index by multiplying r with table scale and truncate to integer */
 557             rt               = _mm_mul_ps(r23,vftabscale);
 558             vfitab           = _mm_cvttps_epi32(rt);
 559             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 560             vfitab           = _mm_slli_epi32(vfitab,2);
 561
 562             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 563             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 564             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 565             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 566             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 567             _MM_TRANSPOSE4_PS(Y,F,G,H);
 568             Heps             = _mm_mul_ps(vfeps,H);
 569             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 570             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 571             velec            = _mm_mul_ps(qq23,VV);
 572             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 573             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velecsum         = _mm_add_ps(velecsum,velec);
 577
 578             fscal            = felec;
 579
 580             /* Calculate temporary vectorial force */
 581             tx               = _mm_mul_ps(fscal,dx23);
 582             ty               = _mm_mul_ps(fscal,dy23);
 583             tz               = _mm_mul_ps(fscal,dz23);
 584
 585             /* Update vectorial force */
 586             fix2             = _mm_add_ps(fix2,tx);
 587             fiy2             = _mm_add_ps(fiy2,ty);
 588             fiz2             = _mm_add_ps(fiz2,tz);
 589
 590             fjx3             = _mm_add_ps(fjx3,tx);
 591             fjy3             = _mm_add_ps(fjy3,ty);
 592             fjz3             = _mm_add_ps(fjz3,tz);
 593
 594             /**************************
 595              * CALCULATE INTERACTIONS *
 596              **************************/
 597
 598             r31              = _mm_mul_ps(rsq31,rinv31);
 599
 600             /* Calculate table index by multiplying r with table scale and truncate to integer */
 601             rt               = _mm_mul_ps(r31,vftabscale);
 602             vfitab           = _mm_cvttps_epi32(rt);
 603             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 604             vfitab           = _mm_slli_epi32(vfitab,2);
 605
 606             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 607             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 608             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 609             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 610             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 611             _MM_TRANSPOSE4_PS(Y,F,G,H);
 612             Heps             = _mm_mul_ps(vfeps,H);
 613             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 614             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 615             velec            = _mm_mul_ps(qq31,VV);
 616             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 617             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
 618
 619             /* Update potential sum for this i atom from the interaction with this j atom. */
 620             velecsum         = _mm_add_ps(velecsum,velec);
 621
 622             fscal            = felec;
 623
 624             /* Calculate temporary vectorial force */
 625             tx               = _mm_mul_ps(fscal,dx31);
 626             ty               = _mm_mul_ps(fscal,dy31);
 627             tz               = _mm_mul_ps(fscal,dz31);
 628
 629             /* Update vectorial force */
 630             fix3             = _mm_add_ps(fix3,tx);
 631             fiy3             = _mm_add_ps(fiy3,ty);
 632             fiz3             = _mm_add_ps(fiz3,tz);
 633
 634             fjx1             = _mm_add_ps(fjx1,tx);
 635             fjy1             = _mm_add_ps(fjy1,ty);
 636             fjz1             = _mm_add_ps(fjz1,tz);
 637
 638             /**************************
 639              * CALCULATE INTERACTIONS *
 640              **************************/
 641
 642             r32              = _mm_mul_ps(rsq32,rinv32);
 643
 644             /* Calculate table index by multiplying r with table scale and truncate to integer */
 645             rt               = _mm_mul_ps(r32,vftabscale);
 646             vfitab           = _mm_cvttps_epi32(rt);
 647             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 648             vfitab           = _mm_slli_epi32(vfitab,2);
 649
 650             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 651             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 652             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 653             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 654             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 655             _MM_TRANSPOSE4_PS(Y,F,G,H);
 656             Heps             = _mm_mul_ps(vfeps,H);
 657             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 658             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 659             velec            = _mm_mul_ps(qq32,VV);
 660             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 661             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
 662
 663             /* Update potential sum for this i atom from the interaction with this j atom. */
 664             velecsum         = _mm_add_ps(velecsum,velec);
 665
 666             fscal            = felec;
 667
 668             /* Calculate temporary vectorial force */
 669             tx               = _mm_mul_ps(fscal,dx32);
 670             ty               = _mm_mul_ps(fscal,dy32);
 671             tz               = _mm_mul_ps(fscal,dz32);
 672
 673             /* Update vectorial force */
 674             fix3             = _mm_add_ps(fix3,tx);
 675             fiy3             = _mm_add_ps(fiy3,ty);
 676             fiz3             = _mm_add_ps(fiz3,tz);
 677
 678             fjx2             = _mm_add_ps(fjx2,tx);
 679             fjy2             = _mm_add_ps(fjy2,ty);
 680             fjz2             = _mm_add_ps(fjz2,tz);
 681
 682             /**************************
 683              * CALCULATE INTERACTIONS *
 684              **************************/
 685
 686             r33              = _mm_mul_ps(rsq33,rinv33);
 687
 688             /* Calculate table index by multiplying r with table scale and truncate to integer */
 689             rt               = _mm_mul_ps(r33,vftabscale);
 690             vfitab           = _mm_cvttps_epi32(rt);
 691             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 692             vfitab           = _mm_slli_epi32(vfitab,2);
 693
 694             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 695             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 696             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 697             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 698             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 699             _MM_TRANSPOSE4_PS(Y,F,G,H);
 700             Heps             = _mm_mul_ps(vfeps,H);
 701             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 702             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 703             velec            = _mm_mul_ps(qq33,VV);
 704             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 705             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
 706
 707             /* Update potential sum for this i atom from the interaction with this j atom. */
 708             velecsum         = _mm_add_ps(velecsum,velec);
 709
 710             fscal            = felec;
 711
 712             /* Calculate temporary vectorial force */
 713             tx               = _mm_mul_ps(fscal,dx33);
 714             ty               = _mm_mul_ps(fscal,dy33);
 715             tz               = _mm_mul_ps(fscal,dz33);
 716
 717             /* Update vectorial force */
 718             fix3             = _mm_add_ps(fix3,tx);
 719             fiy3             = _mm_add_ps(fiy3,ty);
 720             fiz3             = _mm_add_ps(fiz3,tz);
 721
 722             fjx3             = _mm_add_ps(fjx3,tx);
 723             fjy3             = _mm_add_ps(fjy3,ty);
 724             fjz3             = _mm_add_ps(fjz3,tz);
 725
 726             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 727                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 728                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 729                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 730
 731             /* Inner loop uses 422 flops */
 732         }
 733
 734         if(jidx<j_index_end)
 735         {
 736
 737             /* Get j neighbor index, and coordinate index */
 738             jnrA             = jjnr[jidx];
 739             jnrB             = jjnr[jidx+1];
 740             jnrC             = jjnr[jidx+2];
 741             jnrD             = jjnr[jidx+3];
 742
 743             /* Sign of each element will be negative for non-real atoms.
 744              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 745              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 746              */
 747             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 748             jnrA       = (jnrA>=0) ? jnrA : 0;
 749             jnrB       = (jnrB>=0) ? jnrB : 0;
 750             jnrC       = (jnrC>=0) ? jnrC : 0;
 751             jnrD       = (jnrD>=0) ? jnrD : 0;
 752
 753             j_coord_offsetA  = DIM*jnrA;
 754             j_coord_offsetB  = DIM*jnrB;
 755             j_coord_offsetC  = DIM*jnrC;
 756             j_coord_offsetD  = DIM*jnrD;
 757
 758             /* load j atom coordinates */
 759             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 760                                               x+j_coord_offsetC,x+j_coord_offsetD,
 761                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 762                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 763
 764             /* Calculate displacement vector */
 765             dx00             = _mm_sub_ps(ix0,jx0);
 766             dy00             = _mm_sub_ps(iy0,jy0);
 767             dz00             = _mm_sub_ps(iz0,jz0);
 768             dx11             = _mm_sub_ps(ix1,jx1);
 769             dy11             = _mm_sub_ps(iy1,jy1);
 770             dz11             = _mm_sub_ps(iz1,jz1);
 771             dx12             = _mm_sub_ps(ix1,jx2);
 772             dy12             = _mm_sub_ps(iy1,jy2);
 773             dz12             = _mm_sub_ps(iz1,jz2);
 774             dx13             = _mm_sub_ps(ix1,jx3);
 775             dy13             = _mm_sub_ps(iy1,jy3);
 776             dz13             = _mm_sub_ps(iz1,jz3);
 777             dx21             = _mm_sub_ps(ix2,jx1);
 778             dy21             = _mm_sub_ps(iy2,jy1);
 779             dz21             = _mm_sub_ps(iz2,jz1);
 780             dx22             = _mm_sub_ps(ix2,jx2);
 781             dy22             = _mm_sub_ps(iy2,jy2);
 782             dz22             = _mm_sub_ps(iz2,jz2);
 783             dx23             = _mm_sub_ps(ix2,jx3);
 784             dy23             = _mm_sub_ps(iy2,jy3);
 785             dz23             = _mm_sub_ps(iz2,jz3);
 786             dx31             = _mm_sub_ps(ix3,jx1);
 787             dy31             = _mm_sub_ps(iy3,jy1);
 788             dz31             = _mm_sub_ps(iz3,jz1);
 789             dx32             = _mm_sub_ps(ix3,jx2);
 790             dy32             = _mm_sub_ps(iy3,jy2);
 791             dz32             = _mm_sub_ps(iz3,jz2);
 792             dx33             = _mm_sub_ps(ix3,jx3);
 793             dy33             = _mm_sub_ps(iy3,jy3);
 794             dz33             = _mm_sub_ps(iz3,jz3);
 795
 796             /* Calculate squared distance and things based on it */
 797             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 798             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 799             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 800             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 801             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 802             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 803             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 804             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 805             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 806             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 807
 808             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 809             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 810             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 811             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 812             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 813             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 814             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 815             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 816             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 817
 818             rinvsq00         = gmx_mm_inv_ps(rsq00);
 819
 820             fjx0             = _mm_setzero_ps();
 821             fjy0             = _mm_setzero_ps();
 822             fjz0             = _mm_setzero_ps();
 823             fjx1             = _mm_setzero_ps();
 824             fjy1             = _mm_setzero_ps();
 825             fjz1             = _mm_setzero_ps();
 826             fjx2             = _mm_setzero_ps();
 827             fjy2             = _mm_setzero_ps();
 828             fjz2             = _mm_setzero_ps();
 829             fjx3             = _mm_setzero_ps();
 830             fjy3             = _mm_setzero_ps();
 831             fjz3             = _mm_setzero_ps();
 832
 833             /**************************
 834              * CALCULATE INTERACTIONS *
 835              **************************/
 836
 837             /* LENNARD-JONES DISPERSION/REPULSION */
 838
 839             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 840             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 841             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 842             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 843             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 844
 845             /* Update potential sum for this i atom from the interaction with this j atom. */
 846             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 847             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 848
 849             fscal            = fvdw;
 850
 851             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 852
 853             /* Calculate temporary vectorial force */
 854             tx               = _mm_mul_ps(fscal,dx00);
 855             ty               = _mm_mul_ps(fscal,dy00);
 856             tz               = _mm_mul_ps(fscal,dz00);
 857
 858             /* Update vectorial force */
 859             fix0             = _mm_add_ps(fix0,tx);
 860             fiy0             = _mm_add_ps(fiy0,ty);
 861             fiz0             = _mm_add_ps(fiz0,tz);
 862
 863             fjx0             = _mm_add_ps(fjx0,tx);
 864             fjy0             = _mm_add_ps(fjy0,ty);
 865             fjz0             = _mm_add_ps(fjz0,tz);
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             r11              = _mm_mul_ps(rsq11,rinv11);
 872             r11              = _mm_andnot_ps(dummy_mask,r11);
 873
 874             /* Calculate table index by multiplying r with table scale and truncate to integer */
 875             rt               = _mm_mul_ps(r11,vftabscale);
 876             vfitab           = _mm_cvttps_epi32(rt);
 877             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 878             vfitab           = _mm_slli_epi32(vfitab,2);
 879
 880             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 881             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 882             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 883             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 884             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 885             _MM_TRANSPOSE4_PS(Y,F,G,H);
 886             Heps             = _mm_mul_ps(vfeps,H);
 887             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 888             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 889             velec            = _mm_mul_ps(qq11,VV);
 890             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 891             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
 892
 893             /* Update potential sum for this i atom from the interaction with this j atom. */
 894             velec            = _mm_andnot_ps(dummy_mask,velec);
 895             velecsum         = _mm_add_ps(velecsum,velec);
 896
 897             fscal            = felec;
 898
 899             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 900
 901             /* Calculate temporary vectorial force */
 902             tx               = _mm_mul_ps(fscal,dx11);
 903             ty               = _mm_mul_ps(fscal,dy11);
 904             tz               = _mm_mul_ps(fscal,dz11);
 905
 906             /* Update vectorial force */
 907             fix1             = _mm_add_ps(fix1,tx);
 908             fiy1             = _mm_add_ps(fiy1,ty);
 909             fiz1             = _mm_add_ps(fiz1,tz);
 910
 911             fjx1             = _mm_add_ps(fjx1,tx);
 912             fjy1             = _mm_add_ps(fjy1,ty);
 913             fjz1             = _mm_add_ps(fjz1,tz);
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             r12              = _mm_mul_ps(rsq12,rinv12);
 920             r12              = _mm_andnot_ps(dummy_mask,r12);
 921
 922             /* Calculate table index by multiplying r with table scale and truncate to integer */
 923             rt               = _mm_mul_ps(r12,vftabscale);
 924             vfitab           = _mm_cvttps_epi32(rt);
 925             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 926             vfitab           = _mm_slli_epi32(vfitab,2);
 927
 928             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 929             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 930             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 931             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 932             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 933             _MM_TRANSPOSE4_PS(Y,F,G,H);
 934             Heps             = _mm_mul_ps(vfeps,H);
 935             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 936             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 937             velec            = _mm_mul_ps(qq12,VV);
 938             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 939             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
 940
 941             /* Update potential sum for this i atom from the interaction with this j atom. */
 942             velec            = _mm_andnot_ps(dummy_mask,velec);
 943             velecsum         = _mm_add_ps(velecsum,velec);
 944
 945             fscal            = felec;
 946
 947             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 948
 949             /* Calculate temporary vectorial force */
 950             tx               = _mm_mul_ps(fscal,dx12);
 951             ty               = _mm_mul_ps(fscal,dy12);
 952             tz               = _mm_mul_ps(fscal,dz12);
 953
 954             /* Update vectorial force */
 955             fix1             = _mm_add_ps(fix1,tx);
 956             fiy1             = _mm_add_ps(fiy1,ty);
 957             fiz1             = _mm_add_ps(fiz1,tz);
 958
 959             fjx2             = _mm_add_ps(fjx2,tx);
 960             fjy2             = _mm_add_ps(fjy2,ty);
 961             fjz2             = _mm_add_ps(fjz2,tz);
 962
 963             /**************************
 964              * CALCULATE INTERACTIONS *
 965              **************************/
 966
 967             r13              = _mm_mul_ps(rsq13,rinv13);
 968             r13              = _mm_andnot_ps(dummy_mask,r13);
 969
 970             /* Calculate table index by multiplying r with table scale and truncate to integer */
 971             rt               = _mm_mul_ps(r13,vftabscale);
 972             vfitab           = _mm_cvttps_epi32(rt);
 973             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 974             vfitab           = _mm_slli_epi32(vfitab,2);
 975
 976             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 977             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 978             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 979             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 980             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 981             _MM_TRANSPOSE4_PS(Y,F,G,H);
 982             Heps             = _mm_mul_ps(vfeps,H);
 983             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 984             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 985             velec            = _mm_mul_ps(qq13,VV);
 986             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 987             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
 988
 989             /* Update potential sum for this i atom from the interaction with this j atom. */
 990             velec            = _mm_andnot_ps(dummy_mask,velec);
 991             velecsum         = _mm_add_ps(velecsum,velec);
 992
 993             fscal            = felec;
 994
 995             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 996
 997             /* Calculate temporary vectorial force */
 998             tx               = _mm_mul_ps(fscal,dx13);
 999             ty               = _mm_mul_ps(fscal,dy13);
1000             tz               = _mm_mul_ps(fscal,dz13);
1001
1002             /* Update vectorial force */
1003             fix1             = _mm_add_ps(fix1,tx);
1004             fiy1             = _mm_add_ps(fiy1,ty);
1005             fiz1             = _mm_add_ps(fiz1,tz);
1006
1007             fjx3             = _mm_add_ps(fjx3,tx);
1008             fjy3             = _mm_add_ps(fjy3,ty);
1009             fjz3             = _mm_add_ps(fjz3,tz);
1010
1011             /**************************
1012              * CALCULATE INTERACTIONS *
1013              **************************/
1014
1015             r21              = _mm_mul_ps(rsq21,rinv21);
1016             r21              = _mm_andnot_ps(dummy_mask,r21);
1017
1018             /* Calculate table index by multiplying r with table scale and truncate to integer */
1019             rt               = _mm_mul_ps(r21,vftabscale);
1020             vfitab           = _mm_cvttps_epi32(rt);
1021             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1022             vfitab           = _mm_slli_epi32(vfitab,2);
1023
1024             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1025             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1026             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1027             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1028             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1029             _MM_TRANSPOSE4_PS(Y,F,G,H);
1030             Heps             = _mm_mul_ps(vfeps,H);
1031             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1032             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1033             velec            = _mm_mul_ps(qq21,VV);
1034             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1035             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1036
1037             /* Update potential sum for this i atom from the interaction with this j atom. */
1038             velec            = _mm_andnot_ps(dummy_mask,velec);
1039             velecsum         = _mm_add_ps(velecsum,velec);
1040
1041             fscal            = felec;
1042
1043             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1044
1045             /* Calculate temporary vectorial force */
1046             tx               = _mm_mul_ps(fscal,dx21);
1047             ty               = _mm_mul_ps(fscal,dy21);
1048             tz               = _mm_mul_ps(fscal,dz21);
1049
1050             /* Update vectorial force */
1051             fix2             = _mm_add_ps(fix2,tx);
1052             fiy2             = _mm_add_ps(fiy2,ty);
1053             fiz2             = _mm_add_ps(fiz2,tz);
1054
1055             fjx1             = _mm_add_ps(fjx1,tx);
1056             fjy1             = _mm_add_ps(fjy1,ty);
1057             fjz1             = _mm_add_ps(fjz1,tz);
1058
1059             /**************************
1060              * CALCULATE INTERACTIONS *
1061              **************************/
1062
1063             r22              = _mm_mul_ps(rsq22,rinv22);
1064             r22              = _mm_andnot_ps(dummy_mask,r22);
1065
1066             /* Calculate table index by multiplying r with table scale and truncate to integer */
1067             rt               = _mm_mul_ps(r22,vftabscale);
1068             vfitab           = _mm_cvttps_epi32(rt);
1069             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1070             vfitab           = _mm_slli_epi32(vfitab,2);
1071
1072             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1073             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1074             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1075             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1076             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1077             _MM_TRANSPOSE4_PS(Y,F,G,H);
1078             Heps             = _mm_mul_ps(vfeps,H);
1079             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1080             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1081             velec            = _mm_mul_ps(qq22,VV);
1082             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1083             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1084
1085             /* Update potential sum for this i atom from the interaction with this j atom. */
1086             velec            = _mm_andnot_ps(dummy_mask,velec);
1087             velecsum         = _mm_add_ps(velecsum,velec);
1088
1089             fscal            = felec;
1090
1091             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1092
1093             /* Calculate temporary vectorial force */
1094             tx               = _mm_mul_ps(fscal,dx22);
1095             ty               = _mm_mul_ps(fscal,dy22);
1096             tz               = _mm_mul_ps(fscal,dz22);
1097
1098             /* Update vectorial force */
1099             fix2             = _mm_add_ps(fix2,tx);
1100             fiy2             = _mm_add_ps(fiy2,ty);
1101             fiz2             = _mm_add_ps(fiz2,tz);
1102
1103             fjx2             = _mm_add_ps(fjx2,tx);
1104             fjy2             = _mm_add_ps(fjy2,ty);
1105             fjz2             = _mm_add_ps(fjz2,tz);
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             r23              = _mm_mul_ps(rsq23,rinv23);
1112             r23              = _mm_andnot_ps(dummy_mask,r23);
1113
1114             /* Calculate table index by multiplying r with table scale and truncate to integer */
1115             rt               = _mm_mul_ps(r23,vftabscale);
1116             vfitab           = _mm_cvttps_epi32(rt);
1117             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1118             vfitab           = _mm_slli_epi32(vfitab,2);
1119
1120             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1121             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1122             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1123             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1124             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1125             _MM_TRANSPOSE4_PS(Y,F,G,H);
1126             Heps             = _mm_mul_ps(vfeps,H);
1127             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1128             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1129             velec            = _mm_mul_ps(qq23,VV);
1130             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1131             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1132
1133             /* Update potential sum for this i atom from the interaction with this j atom. */
1134             velec            = _mm_andnot_ps(dummy_mask,velec);
1135             velecsum         = _mm_add_ps(velecsum,velec);
1136
1137             fscal            = felec;
1138
1139             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1140
1141             /* Calculate temporary vectorial force */
1142             tx               = _mm_mul_ps(fscal,dx23);
1143             ty               = _mm_mul_ps(fscal,dy23);
1144             tz               = _mm_mul_ps(fscal,dz23);
1145
1146             /* Update vectorial force */
1147             fix2             = _mm_add_ps(fix2,tx);
1148             fiy2             = _mm_add_ps(fiy2,ty);
1149             fiz2             = _mm_add_ps(fiz2,tz);
1150
1151             fjx3             = _mm_add_ps(fjx3,tx);
1152             fjy3             = _mm_add_ps(fjy3,ty);
1153             fjz3             = _mm_add_ps(fjz3,tz);
1154
1155             /**************************
1156              * CALCULATE INTERACTIONS *
1157              **************************/
1158
1159             r31              = _mm_mul_ps(rsq31,rinv31);
1160             r31              = _mm_andnot_ps(dummy_mask,r31);
1161
1162             /* Calculate table index by multiplying r with table scale and truncate to integer */
1163             rt               = _mm_mul_ps(r31,vftabscale);
1164             vfitab           = _mm_cvttps_epi32(rt);
1165             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1166             vfitab           = _mm_slli_epi32(vfitab,2);
1167
1168             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1169             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1170             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1171             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1172             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1173             _MM_TRANSPOSE4_PS(Y,F,G,H);
1174             Heps             = _mm_mul_ps(vfeps,H);
1175             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1176             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1177             velec            = _mm_mul_ps(qq31,VV);
1178             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1179             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1180
1181             /* Update potential sum for this i atom from the interaction with this j atom. */
1182             velec            = _mm_andnot_ps(dummy_mask,velec);
1183             velecsum         = _mm_add_ps(velecsum,velec);
1184
1185             fscal            = felec;
1186
1187             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1188
1189             /* Calculate temporary vectorial force */
1190             tx               = _mm_mul_ps(fscal,dx31);
1191             ty               = _mm_mul_ps(fscal,dy31);
1192             tz               = _mm_mul_ps(fscal,dz31);
1193
1194             /* Update vectorial force */
1195             fix3             = _mm_add_ps(fix3,tx);
1196             fiy3             = _mm_add_ps(fiy3,ty);
1197             fiz3             = _mm_add_ps(fiz3,tz);
1198
1199             fjx1             = _mm_add_ps(fjx1,tx);
1200             fjy1             = _mm_add_ps(fjy1,ty);
1201             fjz1             = _mm_add_ps(fjz1,tz);
1202
1203             /**************************
1204              * CALCULATE INTERACTIONS *
1205              **************************/
1206
1207             r32              = _mm_mul_ps(rsq32,rinv32);
1208             r32              = _mm_andnot_ps(dummy_mask,r32);
1209
1210             /* Calculate table index by multiplying r with table scale and truncate to integer */
1211             rt               = _mm_mul_ps(r32,vftabscale);
1212             vfitab           = _mm_cvttps_epi32(rt);
1213             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1214             vfitab           = _mm_slli_epi32(vfitab,2);
1215
1216             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1217             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1218             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1219             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1220             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1221             _MM_TRANSPOSE4_PS(Y,F,G,H);
1222             Heps             = _mm_mul_ps(vfeps,H);
1223             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1224             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1225             velec            = _mm_mul_ps(qq32,VV);
1226             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1227             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1228
1229             /* Update potential sum for this i atom from the interaction with this j atom. */
1230             velec            = _mm_andnot_ps(dummy_mask,velec);
1231             velecsum         = _mm_add_ps(velecsum,velec);
1232
1233             fscal            = felec;
1234
1235             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1236
1237             /* Calculate temporary vectorial force */
1238             tx               = _mm_mul_ps(fscal,dx32);
1239             ty               = _mm_mul_ps(fscal,dy32);
1240             tz               = _mm_mul_ps(fscal,dz32);
1241
1242             /* Update vectorial force */
1243             fix3             = _mm_add_ps(fix3,tx);
1244             fiy3             = _mm_add_ps(fiy3,ty);
1245             fiz3             = _mm_add_ps(fiz3,tz);
1246
1247             fjx2             = _mm_add_ps(fjx2,tx);
1248             fjy2             = _mm_add_ps(fjy2,ty);
1249             fjz2             = _mm_add_ps(fjz2,tz);
1250
1251             /**************************
1252              * CALCULATE INTERACTIONS *
1253              **************************/
1254
1255             r33              = _mm_mul_ps(rsq33,rinv33);
1256             r33              = _mm_andnot_ps(dummy_mask,r33);
1257
1258             /* Calculate table index by multiplying r with table scale and truncate to integer */
1259             rt               = _mm_mul_ps(r33,vftabscale);
1260             vfitab           = _mm_cvttps_epi32(rt);
1261             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1262             vfitab           = _mm_slli_epi32(vfitab,2);
1263
1264             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1265             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1266             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1267             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1268             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1269             _MM_TRANSPOSE4_PS(Y,F,G,H);
1270             Heps             = _mm_mul_ps(vfeps,H);
1271             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1272             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1273             velec            = _mm_mul_ps(qq33,VV);
1274             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1275             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1276
1277             /* Update potential sum for this i atom from the interaction with this j atom. */
1278             velec            = _mm_andnot_ps(dummy_mask,velec);
1279             velecsum         = _mm_add_ps(velecsum,velec);
1280
1281             fscal            = felec;
1282
1283             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1284
1285             /* Calculate temporary vectorial force */
1286             tx               = _mm_mul_ps(fscal,dx33);
1287             ty               = _mm_mul_ps(fscal,dy33);
1288             tz               = _mm_mul_ps(fscal,dz33);
1289
1290             /* Update vectorial force */
1291             fix3             = _mm_add_ps(fix3,tx);
1292             fiy3             = _mm_add_ps(fiy3,ty);
1293             fiz3             = _mm_add_ps(fiz3,tz);
1294
1295             fjx3             = _mm_add_ps(fjx3,tx);
1296             fjy3             = _mm_add_ps(fjy3,ty);
1297             fjz3             = _mm_add_ps(fjz3,tz);
1298
1299             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1300                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1301                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1302                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1303
1304             /* Inner loop uses 431 flops */
1305         }
1306
1307         /* End of innermost loop */
1308
1309         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1310                                               f+i_coord_offset,fshift+i_shift_offset);
1311
1312         ggid                        = gid[iidx];
1313         /* Update potential energies */
1314         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1315         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1316
1317         /* Increment number of inner iterations */
1318         inneriter                  += j_index_end - j_index_start;
1319
1320         /* Outer loop uses 38 flops */
1321     }
1322
1323     /* Increment number of outer iterations */
1324     outeriter        += nri;
1325
1326     /* Update outer/inner flops */
1327
1328     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*38 + inneriter*431);
1329 }
1330 /*
1331  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse2_single
1332  * Electrostatics interaction: CubicSplineTable
1333  * VdW interaction:            LennardJones
1334  * Geometry:                   Water4-Water4
1335  * Calculate force/pot:        Force
1336  */
1337 void
1338 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_sse2_single
1339                     (t_nblist * gmx_restrict                nlist,
1340                      rvec * gmx_restrict                    xx,
1341                      rvec * gmx_restrict                    ff,
1342                      t_forcerec * gmx_restrict              fr,
1343                      t_mdatoms * gmx_restrict               mdatoms,
1344                      nb_kernel_data_t * gmx_restrict        kernel_data,
1345                      t_nrnb * gmx_restrict                  nrnb)
1346 {
1347     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1348      * just 0 for non-waters.
1349      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1350      * jnr indices corresponding to data put in the four positions in the SIMD register.
1351      */
1352     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1353     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1354     int              jnrA,jnrB,jnrC,jnrD;
1355     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1356     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1357     real             shX,shY,shZ,rcutoff_scalar;
1358     real             *shiftvec,*fshift,*x,*f;
1359     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1360     int              vdwioffset0;
1361     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1362     int              vdwioffset1;
1363     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1364     int              vdwioffset2;
1365     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1366     int              vdwioffset3;
1367     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1368     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1369     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1370     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1371     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1372     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1373     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1374     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1375     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1376     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1377     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1378     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1379     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1380     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1381     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1382     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1383     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1384     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1385     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1386     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1387     real             *charge;
1388     int              nvdwtype;
1389     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1390     int              *vdwtype;
1391     real             *vdwparam;
1392     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1393     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1394     __m128i          vfitab;
1395     __m128i          ifour       = _mm_set1_epi32(4);
1396     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1397     real             *vftab;
1398     __m128           dummy_mask,cutoff_mask;
1399     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1400     __m128           one     = _mm_set1_ps(1.0);
1401     __m128           two     = _mm_set1_ps(2.0);
1402     x                = xx[0];
1403     f                = ff[0];
1404
1405     nri              = nlist->nri;
1406     iinr             = nlist->iinr;
1407     jindex           = nlist->jindex;
1408     jjnr             = nlist->jjnr;
1409     shiftidx         = nlist->shift;
1410     gid              = nlist->gid;
1411     shiftvec         = fr->shift_vec[0];
1412     fshift           = fr->fshift[0];
1413     facel            = _mm_set1_ps(fr->epsfac);
1414     charge           = mdatoms->chargeA;
1415     nvdwtype         = fr->ntype;
1416     vdwparam         = fr->nbfp;
1417     vdwtype          = mdatoms->typeA;
1418
1419     vftab            = kernel_data->table_elec->data;
1420     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
1421
1422     /* Setup water-specific parameters */
1423     inr              = nlist->iinr[0];
1424     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1425     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1426     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1427     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1428
1429     jq1              = _mm_set1_ps(charge[inr+1]);
1430     jq2              = _mm_set1_ps(charge[inr+2]);
1431     jq3              = _mm_set1_ps(charge[inr+3]);
1432     vdwjidx0A        = 2*vdwtype[inr+0];
1433     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1434     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1435     qq11             = _mm_mul_ps(iq1,jq1);
1436     qq12             = _mm_mul_ps(iq1,jq2);
1437     qq13             = _mm_mul_ps(iq1,jq3);
1438     qq21             = _mm_mul_ps(iq2,jq1);
1439     qq22             = _mm_mul_ps(iq2,jq2);
1440     qq23             = _mm_mul_ps(iq2,jq3);
1441     qq31             = _mm_mul_ps(iq3,jq1);
1442     qq32             = _mm_mul_ps(iq3,jq2);
1443     qq33             = _mm_mul_ps(iq3,jq3);
1444
1445     /* Avoid stupid compiler warnings */
1446     jnrA = jnrB = jnrC = jnrD = 0;
1447     j_coord_offsetA = 0;
1448     j_coord_offsetB = 0;
1449     j_coord_offsetC = 0;
1450     j_coord_offsetD = 0;
1451
1452     outeriter        = 0;
1453     inneriter        = 0;
1454
1455     /* Start outer loop over neighborlists */
1456     for(iidx=0; iidx<nri; iidx++)
1457     {
1458         /* Load shift vector for this list */
1459         i_shift_offset   = DIM*shiftidx[iidx];
1460         shX              = shiftvec[i_shift_offset+XX];
1461         shY              = shiftvec[i_shift_offset+YY];
1462         shZ              = shiftvec[i_shift_offset+ZZ];
1463
1464         /* Load limits for loop over neighbors */
1465         j_index_start    = jindex[iidx];
1466         j_index_end      = jindex[iidx+1];
1467
1468         /* Get outer coordinate index */
1469         inr              = iinr[iidx];
1470         i_coord_offset   = DIM*inr;
1471
1472         /* Load i particle coords and add shift vector */
1473         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
1474         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
1475         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
1476         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
1477         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
1478         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
1479         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
1480         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
1481         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
1482         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
1483         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
1484         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
1485
1486         fix0             = _mm_setzero_ps();
1487         fiy0             = _mm_setzero_ps();
1488         fiz0             = _mm_setzero_ps();
1489         fix1             = _mm_setzero_ps();
1490         fiy1             = _mm_setzero_ps();
1491         fiz1             = _mm_setzero_ps();
1492         fix2             = _mm_setzero_ps();
1493         fiy2             = _mm_setzero_ps();
1494         fiz2             = _mm_setzero_ps();
1495         fix3             = _mm_setzero_ps();
1496         fiy3             = _mm_setzero_ps();
1497         fiz3             = _mm_setzero_ps();
1498
1499         /* Start inner kernel loop */
1500         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1501         {
1502
1503             /* Get j neighbor index, and coordinate index */
1504             jnrA             = jjnr[jidx];
1505             jnrB             = jjnr[jidx+1];
1506             jnrC             = jjnr[jidx+2];
1507             jnrD             = jjnr[jidx+3];
1508
1509             j_coord_offsetA  = DIM*jnrA;
1510             j_coord_offsetB  = DIM*jnrB;
1511             j_coord_offsetC  = DIM*jnrC;
1512             j_coord_offsetD  = DIM*jnrD;
1513
1514             /* load j atom coordinates */
1515             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1516                                               x+j_coord_offsetC,x+j_coord_offsetD,
1517                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1518                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1519
1520             /* Calculate displacement vector */
1521             dx00             = _mm_sub_ps(ix0,jx0);
1522             dy00             = _mm_sub_ps(iy0,jy0);
1523             dz00             = _mm_sub_ps(iz0,jz0);
1524             dx11             = _mm_sub_ps(ix1,jx1);
1525             dy11             = _mm_sub_ps(iy1,jy1);
1526             dz11             = _mm_sub_ps(iz1,jz1);
1527             dx12             = _mm_sub_ps(ix1,jx2);
1528             dy12             = _mm_sub_ps(iy1,jy2);
1529             dz12             = _mm_sub_ps(iz1,jz2);
1530             dx13             = _mm_sub_ps(ix1,jx3);
1531             dy13             = _mm_sub_ps(iy1,jy3);
1532             dz13             = _mm_sub_ps(iz1,jz3);
1533             dx21             = _mm_sub_ps(ix2,jx1);
1534             dy21             = _mm_sub_ps(iy2,jy1);
1535             dz21             = _mm_sub_ps(iz2,jz1);
1536             dx22             = _mm_sub_ps(ix2,jx2);
1537             dy22             = _mm_sub_ps(iy2,jy2);
1538             dz22             = _mm_sub_ps(iz2,jz2);
1539             dx23             = _mm_sub_ps(ix2,jx3);
1540             dy23             = _mm_sub_ps(iy2,jy3);
1541             dz23             = _mm_sub_ps(iz2,jz3);
1542             dx31             = _mm_sub_ps(ix3,jx1);
1543             dy31             = _mm_sub_ps(iy3,jy1);
1544             dz31             = _mm_sub_ps(iz3,jz1);
1545             dx32             = _mm_sub_ps(ix3,jx2);
1546             dy32             = _mm_sub_ps(iy3,jy2);
1547             dz32             = _mm_sub_ps(iz3,jz2);
1548             dx33             = _mm_sub_ps(ix3,jx3);
1549             dy33             = _mm_sub_ps(iy3,jy3);
1550             dz33             = _mm_sub_ps(iz3,jz3);
1551
1552             /* Calculate squared distance and things based on it */
1553             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1554             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1555             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1556             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1557             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1558             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1559             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1560             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1561             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1562             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1563
1564             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1565             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1566             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1567             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1568             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1569             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1570             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1571             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1572             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1573
1574             rinvsq00         = gmx_mm_inv_ps(rsq00);
1575
1576             fjx0             = _mm_setzero_ps();
1577             fjy0             = _mm_setzero_ps();
1578             fjz0             = _mm_setzero_ps();
1579             fjx1             = _mm_setzero_ps();
1580             fjy1             = _mm_setzero_ps();
1581             fjz1             = _mm_setzero_ps();
1582             fjx2             = _mm_setzero_ps();
1583             fjy2             = _mm_setzero_ps();
1584             fjz2             = _mm_setzero_ps();
1585             fjx3             = _mm_setzero_ps();
1586             fjy3             = _mm_setzero_ps();
1587             fjz3             = _mm_setzero_ps();
1588
1589             /**************************
1590              * CALCULATE INTERACTIONS *
1591              **************************/
1592
1593             /* LENNARD-JONES DISPERSION/REPULSION */
1594
1595             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1596             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1597
1598             fscal            = fvdw;
1599
1600             /* Calculate temporary vectorial force */
1601             tx               = _mm_mul_ps(fscal,dx00);
1602             ty               = _mm_mul_ps(fscal,dy00);
1603             tz               = _mm_mul_ps(fscal,dz00);
1604
1605             /* Update vectorial force */
1606             fix0             = _mm_add_ps(fix0,tx);
1607             fiy0             = _mm_add_ps(fiy0,ty);
1608             fiz0             = _mm_add_ps(fiz0,tz);
1609
1610             fjx0             = _mm_add_ps(fjx0,tx);
1611             fjy0             = _mm_add_ps(fjy0,ty);
1612             fjz0             = _mm_add_ps(fjz0,tz);
1613
1614             /**************************
1615              * CALCULATE INTERACTIONS *
1616              **************************/
1617
1618             r11              = _mm_mul_ps(rsq11,rinv11);
1619
1620             /* Calculate table index by multiplying r with table scale and truncate to integer */
1621             rt               = _mm_mul_ps(r11,vftabscale);
1622             vfitab           = _mm_cvttps_epi32(rt);
1623             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1624             vfitab           = _mm_slli_epi32(vfitab,2);
1625
1626             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1627             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1628             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1629             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1630             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1631             _MM_TRANSPOSE4_PS(Y,F,G,H);
1632             Heps             = _mm_mul_ps(vfeps,H);
1633             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1634             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1635             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1636
1637             fscal            = felec;
1638
1639             /* Calculate temporary vectorial force */
1640             tx               = _mm_mul_ps(fscal,dx11);
1641             ty               = _mm_mul_ps(fscal,dy11);
1642             tz               = _mm_mul_ps(fscal,dz11);
1643
1644             /* Update vectorial force */
1645             fix1             = _mm_add_ps(fix1,tx);
1646             fiy1             = _mm_add_ps(fiy1,ty);
1647             fiz1             = _mm_add_ps(fiz1,tz);
1648
1649             fjx1             = _mm_add_ps(fjx1,tx);
1650             fjy1             = _mm_add_ps(fjy1,ty);
1651             fjz1             = _mm_add_ps(fjz1,tz);
1652
1653             /**************************
1654              * CALCULATE INTERACTIONS *
1655              **************************/
1656
1657             r12              = _mm_mul_ps(rsq12,rinv12);
1658
1659             /* Calculate table index by multiplying r with table scale and truncate to integer */
1660             rt               = _mm_mul_ps(r12,vftabscale);
1661             vfitab           = _mm_cvttps_epi32(rt);
1662             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1663             vfitab           = _mm_slli_epi32(vfitab,2);
1664
1665             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1666             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1667             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1668             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1669             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1670             _MM_TRANSPOSE4_PS(Y,F,G,H);
1671             Heps             = _mm_mul_ps(vfeps,H);
1672             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1673             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1674             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1675
1676             fscal            = felec;
1677
1678             /* Calculate temporary vectorial force */
1679             tx               = _mm_mul_ps(fscal,dx12);
1680             ty               = _mm_mul_ps(fscal,dy12);
1681             tz               = _mm_mul_ps(fscal,dz12);
1682
1683             /* Update vectorial force */
1684             fix1             = _mm_add_ps(fix1,tx);
1685             fiy1             = _mm_add_ps(fiy1,ty);
1686             fiz1             = _mm_add_ps(fiz1,tz);
1687
1688             fjx2             = _mm_add_ps(fjx2,tx);
1689             fjy2             = _mm_add_ps(fjy2,ty);
1690             fjz2             = _mm_add_ps(fjz2,tz);
1691
1692             /**************************
1693              * CALCULATE INTERACTIONS *
1694              **************************/
1695
1696             r13              = _mm_mul_ps(rsq13,rinv13);
1697
1698             /* Calculate table index by multiplying r with table scale and truncate to integer */
1699             rt               = _mm_mul_ps(r13,vftabscale);
1700             vfitab           = _mm_cvttps_epi32(rt);
1701             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1702             vfitab           = _mm_slli_epi32(vfitab,2);
1703
1704             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1705             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1706             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1707             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1708             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1709             _MM_TRANSPOSE4_PS(Y,F,G,H);
1710             Heps             = _mm_mul_ps(vfeps,H);
1711             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1712             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1713             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1714
1715             fscal            = felec;
1716
1717             /* Calculate temporary vectorial force */
1718             tx               = _mm_mul_ps(fscal,dx13);
1719             ty               = _mm_mul_ps(fscal,dy13);
1720             tz               = _mm_mul_ps(fscal,dz13);
1721
1722             /* Update vectorial force */
1723             fix1             = _mm_add_ps(fix1,tx);
1724             fiy1             = _mm_add_ps(fiy1,ty);
1725             fiz1             = _mm_add_ps(fiz1,tz);
1726
1727             fjx3             = _mm_add_ps(fjx3,tx);
1728             fjy3             = _mm_add_ps(fjy3,ty);
1729             fjz3             = _mm_add_ps(fjz3,tz);
1730
1731             /**************************
1732              * CALCULATE INTERACTIONS *
1733              **************************/
1734
1735             r21              = _mm_mul_ps(rsq21,rinv21);
1736
1737             /* Calculate table index by multiplying r with table scale and truncate to integer */
1738             rt               = _mm_mul_ps(r21,vftabscale);
1739             vfitab           = _mm_cvttps_epi32(rt);
1740             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1741             vfitab           = _mm_slli_epi32(vfitab,2);
1742
1743             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1744             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1745             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1746             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1747             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1748             _MM_TRANSPOSE4_PS(Y,F,G,H);
1749             Heps             = _mm_mul_ps(vfeps,H);
1750             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1751             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1752             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1753
1754             fscal            = felec;
1755
1756             /* Calculate temporary vectorial force */
1757             tx               = _mm_mul_ps(fscal,dx21);
1758             ty               = _mm_mul_ps(fscal,dy21);
1759             tz               = _mm_mul_ps(fscal,dz21);
1760
1761             /* Update vectorial force */
1762             fix2             = _mm_add_ps(fix2,tx);
1763             fiy2             = _mm_add_ps(fiy2,ty);
1764             fiz2             = _mm_add_ps(fiz2,tz);
1765
1766             fjx1             = _mm_add_ps(fjx1,tx);
1767             fjy1             = _mm_add_ps(fjy1,ty);
1768             fjz1             = _mm_add_ps(fjz1,tz);
1769
1770             /**************************
1771              * CALCULATE INTERACTIONS *
1772              **************************/
1773
1774             r22              = _mm_mul_ps(rsq22,rinv22);
1775
1776             /* Calculate table index by multiplying r with table scale and truncate to integer */
1777             rt               = _mm_mul_ps(r22,vftabscale);
1778             vfitab           = _mm_cvttps_epi32(rt);
1779             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1780             vfitab           = _mm_slli_epi32(vfitab,2);
1781
1782             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1783             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1784             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1785             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1786             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1787             _MM_TRANSPOSE4_PS(Y,F,G,H);
1788             Heps             = _mm_mul_ps(vfeps,H);
1789             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1790             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1791             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1792
1793             fscal            = felec;
1794
1795             /* Calculate temporary vectorial force */
1796             tx               = _mm_mul_ps(fscal,dx22);
1797             ty               = _mm_mul_ps(fscal,dy22);
1798             tz               = _mm_mul_ps(fscal,dz22);
1799
1800             /* Update vectorial force */
1801             fix2             = _mm_add_ps(fix2,tx);
1802             fiy2             = _mm_add_ps(fiy2,ty);
1803             fiz2             = _mm_add_ps(fiz2,tz);
1804
1805             fjx2             = _mm_add_ps(fjx2,tx);
1806             fjy2             = _mm_add_ps(fjy2,ty);
1807             fjz2             = _mm_add_ps(fjz2,tz);
1808
1809             /**************************
1810              * CALCULATE INTERACTIONS *
1811              **************************/
1812
1813             r23              = _mm_mul_ps(rsq23,rinv23);
1814
1815             /* Calculate table index by multiplying r with table scale and truncate to integer */
1816             rt               = _mm_mul_ps(r23,vftabscale);
1817             vfitab           = _mm_cvttps_epi32(rt);
1818             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1819             vfitab           = _mm_slli_epi32(vfitab,2);
1820
1821             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1822             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1823             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1824             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1825             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1826             _MM_TRANSPOSE4_PS(Y,F,G,H);
1827             Heps             = _mm_mul_ps(vfeps,H);
1828             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1829             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1830             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1831
1832             fscal            = felec;
1833
1834             /* Calculate temporary vectorial force */
1835             tx               = _mm_mul_ps(fscal,dx23);
1836             ty               = _mm_mul_ps(fscal,dy23);
1837             tz               = _mm_mul_ps(fscal,dz23);
1838
1839             /* Update vectorial force */
1840             fix2             = _mm_add_ps(fix2,tx);
1841             fiy2             = _mm_add_ps(fiy2,ty);
1842             fiz2             = _mm_add_ps(fiz2,tz);
1843
1844             fjx3             = _mm_add_ps(fjx3,tx);
1845             fjy3             = _mm_add_ps(fjy3,ty);
1846             fjz3             = _mm_add_ps(fjz3,tz);
1847
1848             /**************************
1849              * CALCULATE INTERACTIONS *
1850              **************************/
1851
1852             r31              = _mm_mul_ps(rsq31,rinv31);
1853
1854             /* Calculate table index by multiplying r with table scale and truncate to integer */
1855             rt               = _mm_mul_ps(r31,vftabscale);
1856             vfitab           = _mm_cvttps_epi32(rt);
1857             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1858             vfitab           = _mm_slli_epi32(vfitab,2);
1859
1860             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1861             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1862             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1863             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1864             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1865             _MM_TRANSPOSE4_PS(Y,F,G,H);
1866             Heps             = _mm_mul_ps(vfeps,H);
1867             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1868             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1869             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1870
1871             fscal            = felec;
1872
1873             /* Calculate temporary vectorial force */
1874             tx               = _mm_mul_ps(fscal,dx31);
1875             ty               = _mm_mul_ps(fscal,dy31);
1876             tz               = _mm_mul_ps(fscal,dz31);
1877
1878             /* Update vectorial force */
1879             fix3             = _mm_add_ps(fix3,tx);
1880             fiy3             = _mm_add_ps(fiy3,ty);
1881             fiz3             = _mm_add_ps(fiz3,tz);
1882
1883             fjx1             = _mm_add_ps(fjx1,tx);
1884             fjy1             = _mm_add_ps(fjy1,ty);
1885             fjz1             = _mm_add_ps(fjz1,tz);
1886
1887             /**************************
1888              * CALCULATE INTERACTIONS *
1889              **************************/
1890
1891             r32              = _mm_mul_ps(rsq32,rinv32);
1892
1893             /* Calculate table index by multiplying r with table scale and truncate to integer */
1894             rt               = _mm_mul_ps(r32,vftabscale);
1895             vfitab           = _mm_cvttps_epi32(rt);
1896             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1897             vfitab           = _mm_slli_epi32(vfitab,2);
1898
1899             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1900             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1901             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1902             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1903             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1904             _MM_TRANSPOSE4_PS(Y,F,G,H);
1905             Heps             = _mm_mul_ps(vfeps,H);
1906             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1907             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1908             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1909
1910             fscal            = felec;
1911
1912             /* Calculate temporary vectorial force */
1913             tx               = _mm_mul_ps(fscal,dx32);
1914             ty               = _mm_mul_ps(fscal,dy32);
1915             tz               = _mm_mul_ps(fscal,dz32);
1916
1917             /* Update vectorial force */
1918             fix3             = _mm_add_ps(fix3,tx);
1919             fiy3             = _mm_add_ps(fiy3,ty);
1920             fiz3             = _mm_add_ps(fiz3,tz);
1921
1922             fjx2             = _mm_add_ps(fjx2,tx);
1923             fjy2             = _mm_add_ps(fjy2,ty);
1924             fjz2             = _mm_add_ps(fjz2,tz);
1925
1926             /**************************
1927              * CALCULATE INTERACTIONS *
1928              **************************/
1929
1930             r33              = _mm_mul_ps(rsq33,rinv33);
1931
1932             /* Calculate table index by multiplying r with table scale and truncate to integer */
1933             rt               = _mm_mul_ps(r33,vftabscale);
1934             vfitab           = _mm_cvttps_epi32(rt);
1935             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1936             vfitab           = _mm_slli_epi32(vfitab,2);
1937
1938             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1939             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1940             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1941             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1942             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1943             _MM_TRANSPOSE4_PS(Y,F,G,H);
1944             Heps             = _mm_mul_ps(vfeps,H);
1945             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1946             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1947             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1948
1949             fscal            = felec;
1950
1951             /* Calculate temporary vectorial force */
1952             tx               = _mm_mul_ps(fscal,dx33);
1953             ty               = _mm_mul_ps(fscal,dy33);
1954             tz               = _mm_mul_ps(fscal,dz33);
1955
1956             /* Update vectorial force */
1957             fix3             = _mm_add_ps(fix3,tx);
1958             fiy3             = _mm_add_ps(fiy3,ty);
1959             fiz3             = _mm_add_ps(fiz3,tz);
1960
1961             fjx3             = _mm_add_ps(fjx3,tx);
1962             fjy3             = _mm_add_ps(fjy3,ty);
1963             fjz3             = _mm_add_ps(fjz3,tz);
1964
1965             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1966                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1967                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1968                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1969
1970             /* Inner loop uses 381 flops */
1971         }
1972
1973         if(jidx<j_index_end)
1974         {
1975
1976             /* Get j neighbor index, and coordinate index */
1977             jnrA             = jjnr[jidx];
1978             jnrB             = jjnr[jidx+1];
1979             jnrC             = jjnr[jidx+2];
1980             jnrD             = jjnr[jidx+3];
1981
1982             /* Sign of each element will be negative for non-real atoms.
1983              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1984              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1985              */
1986             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1987             jnrA       = (jnrA>=0) ? jnrA : 0;
1988             jnrB       = (jnrB>=0) ? jnrB : 0;
1989             jnrC       = (jnrC>=0) ? jnrC : 0;
1990             jnrD       = (jnrD>=0) ? jnrD : 0;
1991
1992             j_coord_offsetA  = DIM*jnrA;
1993             j_coord_offsetB  = DIM*jnrB;
1994             j_coord_offsetC  = DIM*jnrC;
1995             j_coord_offsetD  = DIM*jnrD;
1996
1997             /* load j atom coordinates */
1998             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1999                                               x+j_coord_offsetC,x+j_coord_offsetD,
2000                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2001                                               &jy2,&jz2,&jx3,&jy3,&jz3);
2002
2003             /* Calculate displacement vector */
2004             dx00             = _mm_sub_ps(ix0,jx0);
2005             dy00             = _mm_sub_ps(iy0,jy0);
2006             dz00             = _mm_sub_ps(iz0,jz0);
2007             dx11             = _mm_sub_ps(ix1,jx1);
2008             dy11             = _mm_sub_ps(iy1,jy1);
2009             dz11             = _mm_sub_ps(iz1,jz1);
2010             dx12             = _mm_sub_ps(ix1,jx2);
2011             dy12             = _mm_sub_ps(iy1,jy2);
2012             dz12             = _mm_sub_ps(iz1,jz2);
2013             dx13             = _mm_sub_ps(ix1,jx3);
2014             dy13             = _mm_sub_ps(iy1,jy3);
2015             dz13             = _mm_sub_ps(iz1,jz3);
2016             dx21             = _mm_sub_ps(ix2,jx1);
2017             dy21             = _mm_sub_ps(iy2,jy1);
2018             dz21             = _mm_sub_ps(iz2,jz1);
2019             dx22             = _mm_sub_ps(ix2,jx2);
2020             dy22             = _mm_sub_ps(iy2,jy2);
2021             dz22             = _mm_sub_ps(iz2,jz2);
2022             dx23             = _mm_sub_ps(ix2,jx3);
2023             dy23             = _mm_sub_ps(iy2,jy3);
2024             dz23             = _mm_sub_ps(iz2,jz3);
2025             dx31             = _mm_sub_ps(ix3,jx1);
2026             dy31             = _mm_sub_ps(iy3,jy1);
2027             dz31             = _mm_sub_ps(iz3,jz1);
2028             dx32             = _mm_sub_ps(ix3,jx2);
2029             dy32             = _mm_sub_ps(iy3,jy2);
2030             dz32             = _mm_sub_ps(iz3,jz2);
2031             dx33             = _mm_sub_ps(ix3,jx3);
2032             dy33             = _mm_sub_ps(iy3,jy3);
2033             dz33             = _mm_sub_ps(iz3,jz3);
2034
2035             /* Calculate squared distance and things based on it */
2036             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
2037             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
2038             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
2039             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
2040             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
2041             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
2042             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
2043             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
2044             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
2045             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2046
2047             rinv11           = gmx_mm_invsqrt_ps(rsq11);
2048             rinv12           = gmx_mm_invsqrt_ps(rsq12);
2049             rinv13           = gmx_mm_invsqrt_ps(rsq13);
2050             rinv21           = gmx_mm_invsqrt_ps(rsq21);
2051             rinv22           = gmx_mm_invsqrt_ps(rsq22);
2052             rinv23           = gmx_mm_invsqrt_ps(rsq23);
2053             rinv31           = gmx_mm_invsqrt_ps(rsq31);
2054             rinv32           = gmx_mm_invsqrt_ps(rsq32);
2055             rinv33           = gmx_mm_invsqrt_ps(rsq33);
2056
2057             rinvsq00         = gmx_mm_inv_ps(rsq00);
2058
2059             fjx0             = _mm_setzero_ps();
2060             fjy0             = _mm_setzero_ps();
2061             fjz0             = _mm_setzero_ps();
2062             fjx1             = _mm_setzero_ps();
2063             fjy1             = _mm_setzero_ps();
2064             fjz1             = _mm_setzero_ps();
2065             fjx2             = _mm_setzero_ps();
2066             fjy2             = _mm_setzero_ps();
2067             fjz2             = _mm_setzero_ps();
2068             fjx3             = _mm_setzero_ps();
2069             fjy3             = _mm_setzero_ps();
2070             fjz3             = _mm_setzero_ps();
2071
2072             /**************************
2073              * CALCULATE INTERACTIONS *
2074              **************************/
2075
2076             /* LENNARD-JONES DISPERSION/REPULSION */
2077
2078             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2079             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2080
2081             fscal            = fvdw;
2082
2083             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2084
2085             /* Calculate temporary vectorial force */
2086             tx               = _mm_mul_ps(fscal,dx00);
2087             ty               = _mm_mul_ps(fscal,dy00);
2088             tz               = _mm_mul_ps(fscal,dz00);
2089
2090             /* Update vectorial force */
2091             fix0             = _mm_add_ps(fix0,tx);
2092             fiy0             = _mm_add_ps(fiy0,ty);
2093             fiz0             = _mm_add_ps(fiz0,tz);
2094
2095             fjx0             = _mm_add_ps(fjx0,tx);
2096             fjy0             = _mm_add_ps(fjy0,ty);
2097             fjz0             = _mm_add_ps(fjz0,tz);
2098
2099             /**************************
2100              * CALCULATE INTERACTIONS *
2101              **************************/
2102
2103             r11              = _mm_mul_ps(rsq11,rinv11);
2104             r11              = _mm_andnot_ps(dummy_mask,r11);
2105
2106             /* Calculate table index by multiplying r with table scale and truncate to integer */
2107             rt               = _mm_mul_ps(r11,vftabscale);
2108             vfitab           = _mm_cvttps_epi32(rt);
2109             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2110             vfitab           = _mm_slli_epi32(vfitab,2);
2111
2112             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2113             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2114             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2115             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2116             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2117             _MM_TRANSPOSE4_PS(Y,F,G,H);
2118             Heps             = _mm_mul_ps(vfeps,H);
2119             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2120             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2121             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2122
2123             fscal            = felec;
2124
2125             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2126
2127             /* Calculate temporary vectorial force */
2128             tx               = _mm_mul_ps(fscal,dx11);
2129             ty               = _mm_mul_ps(fscal,dy11);
2130             tz               = _mm_mul_ps(fscal,dz11);
2131
2132             /* Update vectorial force */
2133             fix1             = _mm_add_ps(fix1,tx);
2134             fiy1             = _mm_add_ps(fiy1,ty);
2135             fiz1             = _mm_add_ps(fiz1,tz);
2136
2137             fjx1             = _mm_add_ps(fjx1,tx);
2138             fjy1             = _mm_add_ps(fjy1,ty);
2139             fjz1             = _mm_add_ps(fjz1,tz);
2140
2141             /**************************
2142              * CALCULATE INTERACTIONS *
2143              **************************/
2144
2145             r12              = _mm_mul_ps(rsq12,rinv12);
2146             r12              = _mm_andnot_ps(dummy_mask,r12);
2147
2148             /* Calculate table index by multiplying r with table scale and truncate to integer */
2149             rt               = _mm_mul_ps(r12,vftabscale);
2150             vfitab           = _mm_cvttps_epi32(rt);
2151             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2152             vfitab           = _mm_slli_epi32(vfitab,2);
2153
2154             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2155             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2156             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2157             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2158             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2159             _MM_TRANSPOSE4_PS(Y,F,G,H);
2160             Heps             = _mm_mul_ps(vfeps,H);
2161             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2162             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2163             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2164
2165             fscal            = felec;
2166
2167             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2168
2169             /* Calculate temporary vectorial force */
2170             tx               = _mm_mul_ps(fscal,dx12);
2171             ty               = _mm_mul_ps(fscal,dy12);
2172             tz               = _mm_mul_ps(fscal,dz12);
2173
2174             /* Update vectorial force */
2175             fix1             = _mm_add_ps(fix1,tx);
2176             fiy1             = _mm_add_ps(fiy1,ty);
2177             fiz1             = _mm_add_ps(fiz1,tz);
2178
2179             fjx2             = _mm_add_ps(fjx2,tx);
2180             fjy2             = _mm_add_ps(fjy2,ty);
2181             fjz2             = _mm_add_ps(fjz2,tz);
2182
2183             /**************************
2184              * CALCULATE INTERACTIONS *
2185              **************************/
2186
2187             r13              = _mm_mul_ps(rsq13,rinv13);
2188             r13              = _mm_andnot_ps(dummy_mask,r13);
2189
2190             /* Calculate table index by multiplying r with table scale and truncate to integer */
2191             rt               = _mm_mul_ps(r13,vftabscale);
2192             vfitab           = _mm_cvttps_epi32(rt);
2193             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2194             vfitab           = _mm_slli_epi32(vfitab,2);
2195
2196             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2197             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2198             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2199             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2200             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2201             _MM_TRANSPOSE4_PS(Y,F,G,H);
2202             Heps             = _mm_mul_ps(vfeps,H);
2203             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2204             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2205             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
2206
2207             fscal            = felec;
2208
2209             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2210
2211             /* Calculate temporary vectorial force */
2212             tx               = _mm_mul_ps(fscal,dx13);
2213             ty               = _mm_mul_ps(fscal,dy13);
2214             tz               = _mm_mul_ps(fscal,dz13);
2215
2216             /* Update vectorial force */
2217             fix1             = _mm_add_ps(fix1,tx);
2218             fiy1             = _mm_add_ps(fiy1,ty);
2219             fiz1             = _mm_add_ps(fiz1,tz);
2220
2221             fjx3             = _mm_add_ps(fjx3,tx);
2222             fjy3             = _mm_add_ps(fjy3,ty);
2223             fjz3             = _mm_add_ps(fjz3,tz);
2224
2225             /**************************
2226              * CALCULATE INTERACTIONS *
2227              **************************/
2228
2229             r21              = _mm_mul_ps(rsq21,rinv21);
2230             r21              = _mm_andnot_ps(dummy_mask,r21);
2231
2232             /* Calculate table index by multiplying r with table scale and truncate to integer */
2233             rt               = _mm_mul_ps(r21,vftabscale);
2234             vfitab           = _mm_cvttps_epi32(rt);
2235             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2236             vfitab           = _mm_slli_epi32(vfitab,2);
2237
2238             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2239             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2240             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2241             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2242             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2243             _MM_TRANSPOSE4_PS(Y,F,G,H);
2244             Heps             = _mm_mul_ps(vfeps,H);
2245             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2246             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2247             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2248
2249             fscal            = felec;
2250
2251             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2252
2253             /* Calculate temporary vectorial force */
2254             tx               = _mm_mul_ps(fscal,dx21);
2255             ty               = _mm_mul_ps(fscal,dy21);
2256             tz               = _mm_mul_ps(fscal,dz21);
2257
2258             /* Update vectorial force */
2259             fix2             = _mm_add_ps(fix2,tx);
2260             fiy2             = _mm_add_ps(fiy2,ty);
2261             fiz2             = _mm_add_ps(fiz2,tz);
2262
2263             fjx1             = _mm_add_ps(fjx1,tx);
2264             fjy1             = _mm_add_ps(fjy1,ty);
2265             fjz1             = _mm_add_ps(fjz1,tz);
2266
2267             /**************************
2268              * CALCULATE INTERACTIONS *
2269              **************************/
2270
2271             r22              = _mm_mul_ps(rsq22,rinv22);
2272             r22              = _mm_andnot_ps(dummy_mask,r22);
2273
2274             /* Calculate table index by multiplying r with table scale and truncate to integer */
2275             rt               = _mm_mul_ps(r22,vftabscale);
2276             vfitab           = _mm_cvttps_epi32(rt);
2277             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2278             vfitab           = _mm_slli_epi32(vfitab,2);
2279
2280             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2281             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2282             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2283             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2284             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2285             _MM_TRANSPOSE4_PS(Y,F,G,H);
2286             Heps             = _mm_mul_ps(vfeps,H);
2287             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2288             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2289             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2290
2291             fscal            = felec;
2292
2293             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2294
2295             /* Calculate temporary vectorial force */
2296             tx               = _mm_mul_ps(fscal,dx22);
2297             ty               = _mm_mul_ps(fscal,dy22);
2298             tz               = _mm_mul_ps(fscal,dz22);
2299
2300             /* Update vectorial force */
2301             fix2             = _mm_add_ps(fix2,tx);
2302             fiy2             = _mm_add_ps(fiy2,ty);
2303             fiz2             = _mm_add_ps(fiz2,tz);
2304
2305             fjx2             = _mm_add_ps(fjx2,tx);
2306             fjy2             = _mm_add_ps(fjy2,ty);
2307             fjz2             = _mm_add_ps(fjz2,tz);
2308
2309             /**************************
2310              * CALCULATE INTERACTIONS *
2311              **************************/
2312
2313             r23              = _mm_mul_ps(rsq23,rinv23);
2314             r23              = _mm_andnot_ps(dummy_mask,r23);
2315
2316             /* Calculate table index by multiplying r with table scale and truncate to integer */
2317             rt               = _mm_mul_ps(r23,vftabscale);
2318             vfitab           = _mm_cvttps_epi32(rt);
2319             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2320             vfitab           = _mm_slli_epi32(vfitab,2);
2321
2322             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2323             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2324             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2325             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2326             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2327             _MM_TRANSPOSE4_PS(Y,F,G,H);
2328             Heps             = _mm_mul_ps(vfeps,H);
2329             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2330             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2331             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2332
2333             fscal            = felec;
2334
2335             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2336
2337             /* Calculate temporary vectorial force */
2338             tx               = _mm_mul_ps(fscal,dx23);
2339             ty               = _mm_mul_ps(fscal,dy23);
2340             tz               = _mm_mul_ps(fscal,dz23);
2341
2342             /* Update vectorial force */
2343             fix2             = _mm_add_ps(fix2,tx);
2344             fiy2             = _mm_add_ps(fiy2,ty);
2345             fiz2             = _mm_add_ps(fiz2,tz);
2346
2347             fjx3             = _mm_add_ps(fjx3,tx);
2348             fjy3             = _mm_add_ps(fjy3,ty);
2349             fjz3             = _mm_add_ps(fjz3,tz);
2350
2351             /**************************
2352              * CALCULATE INTERACTIONS *
2353              **************************/
2354
2355             r31              = _mm_mul_ps(rsq31,rinv31);
2356             r31              = _mm_andnot_ps(dummy_mask,r31);
2357
2358             /* Calculate table index by multiplying r with table scale and truncate to integer */
2359             rt               = _mm_mul_ps(r31,vftabscale);
2360             vfitab           = _mm_cvttps_epi32(rt);
2361             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2362             vfitab           = _mm_slli_epi32(vfitab,2);
2363
2364             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2365             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2366             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2367             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2368             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2369             _MM_TRANSPOSE4_PS(Y,F,G,H);
2370             Heps             = _mm_mul_ps(vfeps,H);
2371             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2372             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2373             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2374
2375             fscal            = felec;
2376
2377             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2378
2379             /* Calculate temporary vectorial force */
2380             tx               = _mm_mul_ps(fscal,dx31);
2381             ty               = _mm_mul_ps(fscal,dy31);
2382             tz               = _mm_mul_ps(fscal,dz31);
2383
2384             /* Update vectorial force */
2385             fix3             = _mm_add_ps(fix3,tx);
2386             fiy3             = _mm_add_ps(fiy3,ty);
2387             fiz3             = _mm_add_ps(fiz3,tz);
2388
2389             fjx1             = _mm_add_ps(fjx1,tx);
2390             fjy1             = _mm_add_ps(fjy1,ty);
2391             fjz1             = _mm_add_ps(fjz1,tz);
2392
2393             /**************************
2394              * CALCULATE INTERACTIONS *
2395              **************************/
2396
2397             r32              = _mm_mul_ps(rsq32,rinv32);
2398             r32              = _mm_andnot_ps(dummy_mask,r32);
2399
2400             /* Calculate table index by multiplying r with table scale and truncate to integer */
2401             rt               = _mm_mul_ps(r32,vftabscale);
2402             vfitab           = _mm_cvttps_epi32(rt);
2403             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2404             vfitab           = _mm_slli_epi32(vfitab,2);
2405
2406             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2407             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2408             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2409             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2410             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2411             _MM_TRANSPOSE4_PS(Y,F,G,H);
2412             Heps             = _mm_mul_ps(vfeps,H);
2413             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2414             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2415             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2416
2417             fscal            = felec;
2418
2419             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2420
2421             /* Calculate temporary vectorial force */
2422             tx               = _mm_mul_ps(fscal,dx32);
2423             ty               = _mm_mul_ps(fscal,dy32);
2424             tz               = _mm_mul_ps(fscal,dz32);
2425
2426             /* Update vectorial force */
2427             fix3             = _mm_add_ps(fix3,tx);
2428             fiy3             = _mm_add_ps(fiy3,ty);
2429             fiz3             = _mm_add_ps(fiz3,tz);
2430
2431             fjx2             = _mm_add_ps(fjx2,tx);
2432             fjy2             = _mm_add_ps(fjy2,ty);
2433             fjz2             = _mm_add_ps(fjz2,tz);
2434
2435             /**************************
2436              * CALCULATE INTERACTIONS *
2437              **************************/
2438
2439             r33              = _mm_mul_ps(rsq33,rinv33);
2440             r33              = _mm_andnot_ps(dummy_mask,r33);
2441
2442             /* Calculate table index by multiplying r with table scale and truncate to integer */
2443             rt               = _mm_mul_ps(r33,vftabscale);
2444             vfitab           = _mm_cvttps_epi32(rt);
2445             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2446             vfitab           = _mm_slli_epi32(vfitab,2);
2447
2448             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2449             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2450             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2451             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2452             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2453             _MM_TRANSPOSE4_PS(Y,F,G,H);
2454             Heps             = _mm_mul_ps(vfeps,H);
2455             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2456             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2457             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2458
2459             fscal            = felec;
2460
2461             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2462
2463             /* Calculate temporary vectorial force */
2464             tx               = _mm_mul_ps(fscal,dx33);
2465             ty               = _mm_mul_ps(fscal,dy33);
2466             tz               = _mm_mul_ps(fscal,dz33);
2467
2468             /* Update vectorial force */
2469             fix3             = _mm_add_ps(fix3,tx);
2470             fiy3             = _mm_add_ps(fiy3,ty);
2471             fiz3             = _mm_add_ps(fiz3,tz);
2472
2473             fjx3             = _mm_add_ps(fjx3,tx);
2474             fjy3             = _mm_add_ps(fjy3,ty);
2475             fjz3             = _mm_add_ps(fjz3,tz);
2476
2477             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
2478                                                    f+j_coord_offsetC,f+j_coord_offsetD,
2479                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2480                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2481
2482             /* Inner loop uses 390 flops */
2483         }
2484
2485         /* End of innermost loop */
2486
2487         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2488                                               f+i_coord_offset,fshift+i_shift_offset);
2489
2490         /* Increment number of inner iterations */
2491         inneriter                  += j_index_end - j_index_start;
2492
2493         /* Outer loop uses 36 flops */
2494     }
2495
2496     /* Increment number of outer iterations */
2497     outeriter        += nri;
2498
2499     /* Update outer/inner flops */
2500
2501     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*36 + inneriter*390);
2502 }