src/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecEw_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_ElecEw_VdwLJ_GeomW4W4_VF_sse2_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_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              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  80     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  81     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  82     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  83     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  84     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  85     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  87     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  88     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  89     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  90     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  91     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  92     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  93     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  94     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  95     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 102     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 103     __m128i          ewitab;
 104     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 105     real             *ewtab;
 106     __m128           dummy_mask,cutoff_mask;
 107     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 108     __m128           one     = _mm_set1_ps(1.0);
 109     __m128           two     = _mm_set1_ps(2.0);
 110     x                = xx[0];
 111     f                = ff[0];
 112
 113     nri              = nlist->nri;
 114     iinr             = nlist->iinr;
 115     jindex           = nlist->jindex;
 116     jjnr             = nlist->jjnr;
 117     shiftidx         = nlist->shift;
 118     gid              = nlist->gid;
 119     shiftvec         = fr->shift_vec[0];
 120     fshift           = fr->fshift[0];
 121     facel            = _mm_set1_ps(fr->epsfac);
 122     charge           = mdatoms->chargeA;
 123     nvdwtype         = fr->ntype;
 124     vdwparam         = fr->nbfp;
 125     vdwtype          = mdatoms->typeA;
 126
 127     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 128     ewtab            = fr->ic->tabq_coul_FDV0;
 129     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 130     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 131
 132     /* Setup water-specific parameters */
 133     inr              = nlist->iinr[0];
 134     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 135     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 136     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 137     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 138
 139     jq1              = _mm_set1_ps(charge[inr+1]);
 140     jq2              = _mm_set1_ps(charge[inr+2]);
 141     jq3              = _mm_set1_ps(charge[inr+3]);
 142     vdwjidx0A        = 2*vdwtype[inr+0];
 143     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 144     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 145     qq11             = _mm_mul_ps(iq1,jq1);
 146     qq12             = _mm_mul_ps(iq1,jq2);
 147     qq13             = _mm_mul_ps(iq1,jq3);
 148     qq21             = _mm_mul_ps(iq2,jq1);
 149     qq22             = _mm_mul_ps(iq2,jq2);
 150     qq23             = _mm_mul_ps(iq2,jq3);
 151     qq31             = _mm_mul_ps(iq3,jq1);
 152     qq32             = _mm_mul_ps(iq3,jq2);
 153     qq33             = _mm_mul_ps(iq3,jq3);
 154
 155     /* Avoid stupid compiler warnings */
 156     jnrA = jnrB = jnrC = jnrD = 0;
 157     j_coord_offsetA = 0;
 158     j_coord_offsetB = 0;
 159     j_coord_offsetC = 0;
 160     j_coord_offsetD = 0;
 161
 162     outeriter        = 0;
 163     inneriter        = 0;
 164
 165     for(iidx=0;iidx<4*DIM;iidx++)
 166     {
 167         scratch[iidx] = 0.0;
 168     }
 169
 170     /* Start outer loop over neighborlists */
 171     for(iidx=0; iidx<nri; iidx++)
 172     {
 173         /* Load shift vector for this list */
 174         i_shift_offset   = DIM*shiftidx[iidx];
 175
 176         /* Load limits for loop over neighbors */
 177         j_index_start    = jindex[iidx];
 178         j_index_end      = jindex[iidx+1];
 179
 180         /* Get outer coordinate index */
 181         inr              = iinr[iidx];
 182         i_coord_offset   = DIM*inr;
 183
 184         /* Load i particle coords and add shift vector */
 185         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 186                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 187
 188         fix0             = _mm_setzero_ps();
 189         fiy0             = _mm_setzero_ps();
 190         fiz0             = _mm_setzero_ps();
 191         fix1             = _mm_setzero_ps();
 192         fiy1             = _mm_setzero_ps();
 193         fiz1             = _mm_setzero_ps();
 194         fix2             = _mm_setzero_ps();
 195         fiy2             = _mm_setzero_ps();
 196         fiz2             = _mm_setzero_ps();
 197         fix3             = _mm_setzero_ps();
 198         fiy3             = _mm_setzero_ps();
 199         fiz3             = _mm_setzero_ps();
 200
 201         /* Reset potential sums */
 202         velecsum         = _mm_setzero_ps();
 203         vvdwsum          = _mm_setzero_ps();
 204
 205         /* Start inner kernel loop */
 206         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 207         {
 208
 209             /* Get j neighbor index, and coordinate index */
 210             jnrA             = jjnr[jidx];
 211             jnrB             = jjnr[jidx+1];
 212             jnrC             = jjnr[jidx+2];
 213             jnrD             = jjnr[jidx+3];
 214             j_coord_offsetA  = DIM*jnrA;
 215             j_coord_offsetB  = DIM*jnrB;
 216             j_coord_offsetC  = DIM*jnrC;
 217             j_coord_offsetD  = DIM*jnrD;
 218
 219             /* load j atom coordinates */
 220             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 221                                               x+j_coord_offsetC,x+j_coord_offsetD,
 222                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 223                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 224
 225             /* Calculate displacement vector */
 226             dx00             = _mm_sub_ps(ix0,jx0);
 227             dy00             = _mm_sub_ps(iy0,jy0);
 228             dz00             = _mm_sub_ps(iz0,jz0);
 229             dx11             = _mm_sub_ps(ix1,jx1);
 230             dy11             = _mm_sub_ps(iy1,jy1);
 231             dz11             = _mm_sub_ps(iz1,jz1);
 232             dx12             = _mm_sub_ps(ix1,jx2);
 233             dy12             = _mm_sub_ps(iy1,jy2);
 234             dz12             = _mm_sub_ps(iz1,jz2);
 235             dx13             = _mm_sub_ps(ix1,jx3);
 236             dy13             = _mm_sub_ps(iy1,jy3);
 237             dz13             = _mm_sub_ps(iz1,jz3);
 238             dx21             = _mm_sub_ps(ix2,jx1);
 239             dy21             = _mm_sub_ps(iy2,jy1);
 240             dz21             = _mm_sub_ps(iz2,jz1);
 241             dx22             = _mm_sub_ps(ix2,jx2);
 242             dy22             = _mm_sub_ps(iy2,jy2);
 243             dz22             = _mm_sub_ps(iz2,jz2);
 244             dx23             = _mm_sub_ps(ix2,jx3);
 245             dy23             = _mm_sub_ps(iy2,jy3);
 246             dz23             = _mm_sub_ps(iz2,jz3);
 247             dx31             = _mm_sub_ps(ix3,jx1);
 248             dy31             = _mm_sub_ps(iy3,jy1);
 249             dz31             = _mm_sub_ps(iz3,jz1);
 250             dx32             = _mm_sub_ps(ix3,jx2);
 251             dy32             = _mm_sub_ps(iy3,jy2);
 252             dz32             = _mm_sub_ps(iz3,jz2);
 253             dx33             = _mm_sub_ps(ix3,jx3);
 254             dy33             = _mm_sub_ps(iy3,jy3);
 255             dz33             = _mm_sub_ps(iz3,jz3);
 256
 257             /* Calculate squared distance and things based on it */
 258             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 259             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 260             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 261             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 262             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 263             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 264             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 265             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 266             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 267             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 268
 269             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 270             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 271             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 272             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 273             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 274             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 275             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 276             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 277             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 278
 279             rinvsq00         = gmx_mm_inv_ps(rsq00);
 280             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 281             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 282             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 283             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 284             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 285             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 286             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 287             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 288             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 289
 290             fjx0             = _mm_setzero_ps();
 291             fjy0             = _mm_setzero_ps();
 292             fjz0             = _mm_setzero_ps();
 293             fjx1             = _mm_setzero_ps();
 294             fjy1             = _mm_setzero_ps();
 295             fjz1             = _mm_setzero_ps();
 296             fjx2             = _mm_setzero_ps();
 297             fjy2             = _mm_setzero_ps();
 298             fjz2             = _mm_setzero_ps();
 299             fjx3             = _mm_setzero_ps();
 300             fjy3             = _mm_setzero_ps();
 301             fjz3             = _mm_setzero_ps();
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             /* LENNARD-JONES DISPERSION/REPULSION */
 308
 309             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 310             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 311             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 312             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 313             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 317
 318             fscal            = fvdw;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = _mm_mul_ps(fscal,dx00);
 322             ty               = _mm_mul_ps(fscal,dy00);
 323             tz               = _mm_mul_ps(fscal,dz00);
 324
 325             /* Update vectorial force */
 326             fix0             = _mm_add_ps(fix0,tx);
 327             fiy0             = _mm_add_ps(fiy0,ty);
 328             fiz0             = _mm_add_ps(fiz0,tz);
 329
 330             fjx0             = _mm_add_ps(fjx0,tx);
 331             fjy0             = _mm_add_ps(fjy0,ty);
 332             fjz0             = _mm_add_ps(fjz0,tz);
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             r11              = _mm_mul_ps(rsq11,rinv11);
 339
 340             /* EWALD ELECTROSTATICS */
 341
 342             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 343             ewrt             = _mm_mul_ps(r11,ewtabscale);
 344             ewitab           = _mm_cvttps_epi32(ewrt);
 345             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 346             ewitab           = _mm_slli_epi32(ewitab,2);
 347             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 348             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 349             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 350             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 351             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 352             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 353             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 354             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 355             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 356
 357             /* Update potential sum for this i atom from the interaction with this j atom. */
 358             velecsum         = _mm_add_ps(velecsum,velec);
 359
 360             fscal            = felec;
 361
 362             /* Calculate temporary vectorial force */
 363             tx               = _mm_mul_ps(fscal,dx11);
 364             ty               = _mm_mul_ps(fscal,dy11);
 365             tz               = _mm_mul_ps(fscal,dz11);
 366
 367             /* Update vectorial force */
 368             fix1             = _mm_add_ps(fix1,tx);
 369             fiy1             = _mm_add_ps(fiy1,ty);
 370             fiz1             = _mm_add_ps(fiz1,tz);
 371
 372             fjx1             = _mm_add_ps(fjx1,tx);
 373             fjy1             = _mm_add_ps(fjy1,ty);
 374             fjz1             = _mm_add_ps(fjz1,tz);
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             r12              = _mm_mul_ps(rsq12,rinv12);
 381
 382             /* EWALD ELECTROSTATICS */
 383
 384             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 385             ewrt             = _mm_mul_ps(r12,ewtabscale);
 386             ewitab           = _mm_cvttps_epi32(ewrt);
 387             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 388             ewitab           = _mm_slli_epi32(ewitab,2);
 389             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 390             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 391             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 392             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 393             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 394             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 395             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 396             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 397             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 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             /* EWALD ELECTROSTATICS */
 425
 426             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 427             ewrt             = _mm_mul_ps(r13,ewtabscale);
 428             ewitab           = _mm_cvttps_epi32(ewrt);
 429             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 430             ewitab           = _mm_slli_epi32(ewitab,2);
 431             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 432             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 433             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 434             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 435             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 436             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 437             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 438             velec            = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
 439             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
 440
 441             /* Update potential sum for this i atom from the interaction with this j atom. */
 442             velecsum         = _mm_add_ps(velecsum,velec);
 443
 444             fscal            = felec;
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = _mm_mul_ps(fscal,dx13);
 448             ty               = _mm_mul_ps(fscal,dy13);
 449             tz               = _mm_mul_ps(fscal,dz13);
 450
 451             /* Update vectorial force */
 452             fix1             = _mm_add_ps(fix1,tx);
 453             fiy1             = _mm_add_ps(fiy1,ty);
 454             fiz1             = _mm_add_ps(fiz1,tz);
 455
 456             fjx3             = _mm_add_ps(fjx3,tx);
 457             fjy3             = _mm_add_ps(fjy3,ty);
 458             fjz3             = _mm_add_ps(fjz3,tz);
 459
 460             /**************************
 461              * CALCULATE INTERACTIONS *
 462              **************************/
 463
 464             r21              = _mm_mul_ps(rsq21,rinv21);
 465
 466             /* EWALD ELECTROSTATICS */
 467
 468             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 469             ewrt             = _mm_mul_ps(r21,ewtabscale);
 470             ewitab           = _mm_cvttps_epi32(ewrt);
 471             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 472             ewitab           = _mm_slli_epi32(ewitab,2);
 473             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 474             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 475             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 476             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 477             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 478             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 479             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 480             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
 481             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
 482
 483             /* Update potential sum for this i atom from the interaction with this j atom. */
 484             velecsum         = _mm_add_ps(velecsum,velec);
 485
 486             fscal            = felec;
 487
 488             /* Calculate temporary vectorial force */
 489             tx               = _mm_mul_ps(fscal,dx21);
 490             ty               = _mm_mul_ps(fscal,dy21);
 491             tz               = _mm_mul_ps(fscal,dz21);
 492
 493             /* Update vectorial force */
 494             fix2             = _mm_add_ps(fix2,tx);
 495             fiy2             = _mm_add_ps(fiy2,ty);
 496             fiz2             = _mm_add_ps(fiz2,tz);
 497
 498             fjx1             = _mm_add_ps(fjx1,tx);
 499             fjy1             = _mm_add_ps(fjy1,ty);
 500             fjz1             = _mm_add_ps(fjz1,tz);
 501
 502             /**************************
 503              * CALCULATE INTERACTIONS *
 504              **************************/
 505
 506             r22              = _mm_mul_ps(rsq22,rinv22);
 507
 508             /* EWALD ELECTROSTATICS */
 509
 510             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 511             ewrt             = _mm_mul_ps(r22,ewtabscale);
 512             ewitab           = _mm_cvttps_epi32(ewrt);
 513             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 514             ewitab           = _mm_slli_epi32(ewitab,2);
 515             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 516             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 517             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 518             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 519             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 520             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 521             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 522             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
 523             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
 524
 525             /* Update potential sum for this i atom from the interaction with this j atom. */
 526             velecsum         = _mm_add_ps(velecsum,velec);
 527
 528             fscal            = felec;
 529
 530             /* Calculate temporary vectorial force */
 531             tx               = _mm_mul_ps(fscal,dx22);
 532             ty               = _mm_mul_ps(fscal,dy22);
 533             tz               = _mm_mul_ps(fscal,dz22);
 534
 535             /* Update vectorial force */
 536             fix2             = _mm_add_ps(fix2,tx);
 537             fiy2             = _mm_add_ps(fiy2,ty);
 538             fiz2             = _mm_add_ps(fiz2,tz);
 539
 540             fjx2             = _mm_add_ps(fjx2,tx);
 541             fjy2             = _mm_add_ps(fjy2,ty);
 542             fjz2             = _mm_add_ps(fjz2,tz);
 543
 544             /**************************
 545              * CALCULATE INTERACTIONS *
 546              **************************/
 547
 548             r23              = _mm_mul_ps(rsq23,rinv23);
 549
 550             /* EWALD ELECTROSTATICS */
 551
 552             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 553             ewrt             = _mm_mul_ps(r23,ewtabscale);
 554             ewitab           = _mm_cvttps_epi32(ewrt);
 555             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 556             ewitab           = _mm_slli_epi32(ewitab,2);
 557             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 558             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 559             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 560             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 561             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 562             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 563             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 564             velec            = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
 565             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
 566
 567             /* Update potential sum for this i atom from the interaction with this j atom. */
 568             velecsum         = _mm_add_ps(velecsum,velec);
 569
 570             fscal            = felec;
 571
 572             /* Calculate temporary vectorial force */
 573             tx               = _mm_mul_ps(fscal,dx23);
 574             ty               = _mm_mul_ps(fscal,dy23);
 575             tz               = _mm_mul_ps(fscal,dz23);
 576
 577             /* Update vectorial force */
 578             fix2             = _mm_add_ps(fix2,tx);
 579             fiy2             = _mm_add_ps(fiy2,ty);
 580             fiz2             = _mm_add_ps(fiz2,tz);
 581
 582             fjx3             = _mm_add_ps(fjx3,tx);
 583             fjy3             = _mm_add_ps(fjy3,ty);
 584             fjz3             = _mm_add_ps(fjz3,tz);
 585
 586             /**************************
 587              * CALCULATE INTERACTIONS *
 588              **************************/
 589
 590             r31              = _mm_mul_ps(rsq31,rinv31);
 591
 592             /* EWALD ELECTROSTATICS */
 593
 594             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 595             ewrt             = _mm_mul_ps(r31,ewtabscale);
 596             ewitab           = _mm_cvttps_epi32(ewrt);
 597             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 598             ewitab           = _mm_slli_epi32(ewitab,2);
 599             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 600             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 601             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 602             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 603             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 604             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 605             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 606             velec            = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
 607             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
 608
 609             /* Update potential sum for this i atom from the interaction with this j atom. */
 610             velecsum         = _mm_add_ps(velecsum,velec);
 611
 612             fscal            = felec;
 613
 614             /* Calculate temporary vectorial force */
 615             tx               = _mm_mul_ps(fscal,dx31);
 616             ty               = _mm_mul_ps(fscal,dy31);
 617             tz               = _mm_mul_ps(fscal,dz31);
 618
 619             /* Update vectorial force */
 620             fix3             = _mm_add_ps(fix3,tx);
 621             fiy3             = _mm_add_ps(fiy3,ty);
 622             fiz3             = _mm_add_ps(fiz3,tz);
 623
 624             fjx1             = _mm_add_ps(fjx1,tx);
 625             fjy1             = _mm_add_ps(fjy1,ty);
 626             fjz1             = _mm_add_ps(fjz1,tz);
 627
 628             /**************************
 629              * CALCULATE INTERACTIONS *
 630              **************************/
 631
 632             r32              = _mm_mul_ps(rsq32,rinv32);
 633
 634             /* EWALD ELECTROSTATICS */
 635
 636             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 637             ewrt             = _mm_mul_ps(r32,ewtabscale);
 638             ewitab           = _mm_cvttps_epi32(ewrt);
 639             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 640             ewitab           = _mm_slli_epi32(ewitab,2);
 641             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 642             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 643             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 644             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 645             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 646             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 647             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 648             velec            = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
 649             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
 650
 651             /* Update potential sum for this i atom from the interaction with this j atom. */
 652             velecsum         = _mm_add_ps(velecsum,velec);
 653
 654             fscal            = felec;
 655
 656             /* Calculate temporary vectorial force */
 657             tx               = _mm_mul_ps(fscal,dx32);
 658             ty               = _mm_mul_ps(fscal,dy32);
 659             tz               = _mm_mul_ps(fscal,dz32);
 660
 661             /* Update vectorial force */
 662             fix3             = _mm_add_ps(fix3,tx);
 663             fiy3             = _mm_add_ps(fiy3,ty);
 664             fiz3             = _mm_add_ps(fiz3,tz);
 665
 666             fjx2             = _mm_add_ps(fjx2,tx);
 667             fjy2             = _mm_add_ps(fjy2,ty);
 668             fjz2             = _mm_add_ps(fjz2,tz);
 669
 670             /**************************
 671              * CALCULATE INTERACTIONS *
 672              **************************/
 673
 674             r33              = _mm_mul_ps(rsq33,rinv33);
 675
 676             /* EWALD ELECTROSTATICS */
 677
 678             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 679             ewrt             = _mm_mul_ps(r33,ewtabscale);
 680             ewitab           = _mm_cvttps_epi32(ewrt);
 681             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 682             ewitab           = _mm_slli_epi32(ewitab,2);
 683             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 684             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 685             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 686             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 687             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 688             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 689             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 690             velec            = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
 691             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
 692
 693             /* Update potential sum for this i atom from the interaction with this j atom. */
 694             velecsum         = _mm_add_ps(velecsum,velec);
 695
 696             fscal            = felec;
 697
 698             /* Calculate temporary vectorial force */
 699             tx               = _mm_mul_ps(fscal,dx33);
 700             ty               = _mm_mul_ps(fscal,dy33);
 701             tz               = _mm_mul_ps(fscal,dz33);
 702
 703             /* Update vectorial force */
 704             fix3             = _mm_add_ps(fix3,tx);
 705             fiy3             = _mm_add_ps(fiy3,ty);
 706             fiz3             = _mm_add_ps(fiz3,tz);
 707
 708             fjx3             = _mm_add_ps(fjx3,tx);
 709             fjy3             = _mm_add_ps(fjy3,ty);
 710             fjz3             = _mm_add_ps(fjz3,tz);
 711
 712             fjptrA             = f+j_coord_offsetA;
 713             fjptrB             = f+j_coord_offsetB;
 714             fjptrC             = f+j_coord_offsetC;
 715             fjptrD             = f+j_coord_offsetD;
 716
 717             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 718                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 719                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 720
 721             /* Inner loop uses 404 flops */
 722         }
 723
 724         if(jidx<j_index_end)
 725         {
 726
 727             /* Get j neighbor index, and coordinate index */
 728             jnrlistA         = jjnr[jidx];
 729             jnrlistB         = jjnr[jidx+1];
 730             jnrlistC         = jjnr[jidx+2];
 731             jnrlistD         = jjnr[jidx+3];
 732             /* Sign of each element will be negative for non-real atoms.
 733              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 734              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 735              */
 736             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 737             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 738             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 739             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 740             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 741             j_coord_offsetA  = DIM*jnrA;
 742             j_coord_offsetB  = DIM*jnrB;
 743             j_coord_offsetC  = DIM*jnrC;
 744             j_coord_offsetD  = DIM*jnrD;
 745
 746             /* load j atom coordinates */
 747             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 748                                               x+j_coord_offsetC,x+j_coord_offsetD,
 749                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 750                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 751
 752             /* Calculate displacement vector */
 753             dx00             = _mm_sub_ps(ix0,jx0);
 754             dy00             = _mm_sub_ps(iy0,jy0);
 755             dz00             = _mm_sub_ps(iz0,jz0);
 756             dx11             = _mm_sub_ps(ix1,jx1);
 757             dy11             = _mm_sub_ps(iy1,jy1);
 758             dz11             = _mm_sub_ps(iz1,jz1);
 759             dx12             = _mm_sub_ps(ix1,jx2);
 760             dy12             = _mm_sub_ps(iy1,jy2);
 761             dz12             = _mm_sub_ps(iz1,jz2);
 762             dx13             = _mm_sub_ps(ix1,jx3);
 763             dy13             = _mm_sub_ps(iy1,jy3);
 764             dz13             = _mm_sub_ps(iz1,jz3);
 765             dx21             = _mm_sub_ps(ix2,jx1);
 766             dy21             = _mm_sub_ps(iy2,jy1);
 767             dz21             = _mm_sub_ps(iz2,jz1);
 768             dx22             = _mm_sub_ps(ix2,jx2);
 769             dy22             = _mm_sub_ps(iy2,jy2);
 770             dz22             = _mm_sub_ps(iz2,jz2);
 771             dx23             = _mm_sub_ps(ix2,jx3);
 772             dy23             = _mm_sub_ps(iy2,jy3);
 773             dz23             = _mm_sub_ps(iz2,jz3);
 774             dx31             = _mm_sub_ps(ix3,jx1);
 775             dy31             = _mm_sub_ps(iy3,jy1);
 776             dz31             = _mm_sub_ps(iz3,jz1);
 777             dx32             = _mm_sub_ps(ix3,jx2);
 778             dy32             = _mm_sub_ps(iy3,jy2);
 779             dz32             = _mm_sub_ps(iz3,jz2);
 780             dx33             = _mm_sub_ps(ix3,jx3);
 781             dy33             = _mm_sub_ps(iy3,jy3);
 782             dz33             = _mm_sub_ps(iz3,jz3);
 783
 784             /* Calculate squared distance and things based on it */
 785             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 786             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 787             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 788             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 789             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 790             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 791             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 792             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 793             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 794             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 795
 796             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 797             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 798             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 799             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 800             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 801             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 802             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 803             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 804             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 805
 806             rinvsq00         = gmx_mm_inv_ps(rsq00);
 807             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 808             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 809             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 810             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 811             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 812             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 813             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 814             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 815             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 816
 817             fjx0             = _mm_setzero_ps();
 818             fjy0             = _mm_setzero_ps();
 819             fjz0             = _mm_setzero_ps();
 820             fjx1             = _mm_setzero_ps();
 821             fjy1             = _mm_setzero_ps();
 822             fjz1             = _mm_setzero_ps();
 823             fjx2             = _mm_setzero_ps();
 824             fjy2             = _mm_setzero_ps();
 825             fjz2             = _mm_setzero_ps();
 826             fjx3             = _mm_setzero_ps();
 827             fjy3             = _mm_setzero_ps();
 828             fjz3             = _mm_setzero_ps();
 829
 830             /**************************
 831              * CALCULATE INTERACTIONS *
 832              **************************/
 833
 834             /* LENNARD-JONES DISPERSION/REPULSION */
 835
 836             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 837             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 838             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 839             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 840             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 841
 842             /* Update potential sum for this i atom from the interaction with this j atom. */
 843             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 844             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 845
 846             fscal            = fvdw;
 847
 848             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 849
 850             /* Calculate temporary vectorial force */
 851             tx               = _mm_mul_ps(fscal,dx00);
 852             ty               = _mm_mul_ps(fscal,dy00);
 853             tz               = _mm_mul_ps(fscal,dz00);
 854
 855             /* Update vectorial force */
 856             fix0             = _mm_add_ps(fix0,tx);
 857             fiy0             = _mm_add_ps(fiy0,ty);
 858             fiz0             = _mm_add_ps(fiz0,tz);
 859
 860             fjx0             = _mm_add_ps(fjx0,tx);
 861             fjy0             = _mm_add_ps(fjy0,ty);
 862             fjz0             = _mm_add_ps(fjz0,tz);
 863
 864             /**************************
 865              * CALCULATE INTERACTIONS *
 866              **************************/
 867
 868             r11              = _mm_mul_ps(rsq11,rinv11);
 869             r11              = _mm_andnot_ps(dummy_mask,r11);
 870
 871             /* EWALD ELECTROSTATICS */
 872
 873             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 874             ewrt             = _mm_mul_ps(r11,ewtabscale);
 875             ewitab           = _mm_cvttps_epi32(ewrt);
 876             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 877             ewitab           = _mm_slli_epi32(ewitab,2);
 878             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 879             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 880             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 881             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 882             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 883             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 884             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 885             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 886             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 887
 888             /* Update potential sum for this i atom from the interaction with this j atom. */
 889             velec            = _mm_andnot_ps(dummy_mask,velec);
 890             velecsum         = _mm_add_ps(velecsum,velec);
 891
 892             fscal            = felec;
 893
 894             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 895
 896             /* Calculate temporary vectorial force */
 897             tx               = _mm_mul_ps(fscal,dx11);
 898             ty               = _mm_mul_ps(fscal,dy11);
 899             tz               = _mm_mul_ps(fscal,dz11);
 900
 901             /* Update vectorial force */
 902             fix1             = _mm_add_ps(fix1,tx);
 903             fiy1             = _mm_add_ps(fiy1,ty);
 904             fiz1             = _mm_add_ps(fiz1,tz);
 905
 906             fjx1             = _mm_add_ps(fjx1,tx);
 907             fjy1             = _mm_add_ps(fjy1,ty);
 908             fjz1             = _mm_add_ps(fjz1,tz);
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             r12              = _mm_mul_ps(rsq12,rinv12);
 915             r12              = _mm_andnot_ps(dummy_mask,r12);
 916
 917             /* EWALD ELECTROSTATICS */
 918
 919             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 920             ewrt             = _mm_mul_ps(r12,ewtabscale);
 921             ewitab           = _mm_cvttps_epi32(ewrt);
 922             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 923             ewitab           = _mm_slli_epi32(ewitab,2);
 924             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 925             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 926             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 927             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 928             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 929             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 930             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 931             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 932             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 933
 934             /* Update potential sum for this i atom from the interaction with this j atom. */
 935             velec            = _mm_andnot_ps(dummy_mask,velec);
 936             velecsum         = _mm_add_ps(velecsum,velec);
 937
 938             fscal            = felec;
 939
 940             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 941
 942             /* Calculate temporary vectorial force */
 943             tx               = _mm_mul_ps(fscal,dx12);
 944             ty               = _mm_mul_ps(fscal,dy12);
 945             tz               = _mm_mul_ps(fscal,dz12);
 946
 947             /* Update vectorial force */
 948             fix1             = _mm_add_ps(fix1,tx);
 949             fiy1             = _mm_add_ps(fiy1,ty);
 950             fiz1             = _mm_add_ps(fiz1,tz);
 951
 952             fjx2             = _mm_add_ps(fjx2,tx);
 953             fjy2             = _mm_add_ps(fjy2,ty);
 954             fjz2             = _mm_add_ps(fjz2,tz);
 955
 956             /**************************
 957              * CALCULATE INTERACTIONS *
 958              **************************/
 959
 960             r13              = _mm_mul_ps(rsq13,rinv13);
 961             r13              = _mm_andnot_ps(dummy_mask,r13);
 962
 963             /* EWALD ELECTROSTATICS */
 964
 965             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 966             ewrt             = _mm_mul_ps(r13,ewtabscale);
 967             ewitab           = _mm_cvttps_epi32(ewrt);
 968             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
 969             ewitab           = _mm_slli_epi32(ewitab,2);
 970             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 971             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 972             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 973             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 974             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 975             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 976             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 977             velec            = _mm_mul_ps(qq13,_mm_sub_ps(rinv13,velec));
 978             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
 979
 980             /* Update potential sum for this i atom from the interaction with this j atom. */
 981             velec            = _mm_andnot_ps(dummy_mask,velec);
 982             velecsum         = _mm_add_ps(velecsum,velec);
 983
 984             fscal            = felec;
 985
 986             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 987
 988             /* Calculate temporary vectorial force */
 989             tx               = _mm_mul_ps(fscal,dx13);
 990             ty               = _mm_mul_ps(fscal,dy13);
 991             tz               = _mm_mul_ps(fscal,dz13);
 992
 993             /* Update vectorial force */
 994             fix1             = _mm_add_ps(fix1,tx);
 995             fiy1             = _mm_add_ps(fiy1,ty);
 996             fiz1             = _mm_add_ps(fiz1,tz);
 997
 998             fjx3             = _mm_add_ps(fjx3,tx);
 999             fjy3             = _mm_add_ps(fjy3,ty);
1000             fjz3             = _mm_add_ps(fjz3,tz);
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             r21              = _mm_mul_ps(rsq21,rinv21);
1007             r21              = _mm_andnot_ps(dummy_mask,r21);
1008
1009             /* EWALD ELECTROSTATICS */
1010
1011             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1012             ewrt             = _mm_mul_ps(r21,ewtabscale);
1013             ewitab           = _mm_cvttps_epi32(ewrt);
1014             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1015             ewitab           = _mm_slli_epi32(ewitab,2);
1016             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1017             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1018             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1019             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1020             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1021             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1022             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1023             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1024             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1025
1026             /* Update potential sum for this i atom from the interaction with this j atom. */
1027             velec            = _mm_andnot_ps(dummy_mask,velec);
1028             velecsum         = _mm_add_ps(velecsum,velec);
1029
1030             fscal            = felec;
1031
1032             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1033
1034             /* Calculate temporary vectorial force */
1035             tx               = _mm_mul_ps(fscal,dx21);
1036             ty               = _mm_mul_ps(fscal,dy21);
1037             tz               = _mm_mul_ps(fscal,dz21);
1038
1039             /* Update vectorial force */
1040             fix2             = _mm_add_ps(fix2,tx);
1041             fiy2             = _mm_add_ps(fiy2,ty);
1042             fiz2             = _mm_add_ps(fiz2,tz);
1043
1044             fjx1             = _mm_add_ps(fjx1,tx);
1045             fjy1             = _mm_add_ps(fjy1,ty);
1046             fjz1             = _mm_add_ps(fjz1,tz);
1047
1048             /**************************
1049              * CALCULATE INTERACTIONS *
1050              **************************/
1051
1052             r22              = _mm_mul_ps(rsq22,rinv22);
1053             r22              = _mm_andnot_ps(dummy_mask,r22);
1054
1055             /* EWALD ELECTROSTATICS */
1056
1057             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1058             ewrt             = _mm_mul_ps(r22,ewtabscale);
1059             ewitab           = _mm_cvttps_epi32(ewrt);
1060             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1061             ewitab           = _mm_slli_epi32(ewitab,2);
1062             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1063             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1064             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1065             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1066             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1067             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1068             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1069             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1070             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1071
1072             /* Update potential sum for this i atom from the interaction with this j atom. */
1073             velec            = _mm_andnot_ps(dummy_mask,velec);
1074             velecsum         = _mm_add_ps(velecsum,velec);
1075
1076             fscal            = felec;
1077
1078             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1079
1080             /* Calculate temporary vectorial force */
1081             tx               = _mm_mul_ps(fscal,dx22);
1082             ty               = _mm_mul_ps(fscal,dy22);
1083             tz               = _mm_mul_ps(fscal,dz22);
1084
1085             /* Update vectorial force */
1086             fix2             = _mm_add_ps(fix2,tx);
1087             fiy2             = _mm_add_ps(fiy2,ty);
1088             fiz2             = _mm_add_ps(fiz2,tz);
1089
1090             fjx2             = _mm_add_ps(fjx2,tx);
1091             fjy2             = _mm_add_ps(fjy2,ty);
1092             fjz2             = _mm_add_ps(fjz2,tz);
1093
1094             /**************************
1095              * CALCULATE INTERACTIONS *
1096              **************************/
1097
1098             r23              = _mm_mul_ps(rsq23,rinv23);
1099             r23              = _mm_andnot_ps(dummy_mask,r23);
1100
1101             /* EWALD ELECTROSTATICS */
1102
1103             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1104             ewrt             = _mm_mul_ps(r23,ewtabscale);
1105             ewitab           = _mm_cvttps_epi32(ewrt);
1106             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1107             ewitab           = _mm_slli_epi32(ewitab,2);
1108             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1109             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1110             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1111             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1112             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1113             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1114             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1115             velec            = _mm_mul_ps(qq23,_mm_sub_ps(rinv23,velec));
1116             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1117
1118             /* Update potential sum for this i atom from the interaction with this j atom. */
1119             velec            = _mm_andnot_ps(dummy_mask,velec);
1120             velecsum         = _mm_add_ps(velecsum,velec);
1121
1122             fscal            = felec;
1123
1124             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1125
1126             /* Calculate temporary vectorial force */
1127             tx               = _mm_mul_ps(fscal,dx23);
1128             ty               = _mm_mul_ps(fscal,dy23);
1129             tz               = _mm_mul_ps(fscal,dz23);
1130
1131             /* Update vectorial force */
1132             fix2             = _mm_add_ps(fix2,tx);
1133             fiy2             = _mm_add_ps(fiy2,ty);
1134             fiz2             = _mm_add_ps(fiz2,tz);
1135
1136             fjx3             = _mm_add_ps(fjx3,tx);
1137             fjy3             = _mm_add_ps(fjy3,ty);
1138             fjz3             = _mm_add_ps(fjz3,tz);
1139
1140             /**************************
1141              * CALCULATE INTERACTIONS *
1142              **************************/
1143
1144             r31              = _mm_mul_ps(rsq31,rinv31);
1145             r31              = _mm_andnot_ps(dummy_mask,r31);
1146
1147             /* EWALD ELECTROSTATICS */
1148
1149             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1150             ewrt             = _mm_mul_ps(r31,ewtabscale);
1151             ewitab           = _mm_cvttps_epi32(ewrt);
1152             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1153             ewitab           = _mm_slli_epi32(ewitab,2);
1154             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1155             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1156             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1157             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1158             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1159             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1160             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1161             velec            = _mm_mul_ps(qq31,_mm_sub_ps(rinv31,velec));
1162             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1163
1164             /* Update potential sum for this i atom from the interaction with this j atom. */
1165             velec            = _mm_andnot_ps(dummy_mask,velec);
1166             velecsum         = _mm_add_ps(velecsum,velec);
1167
1168             fscal            = felec;
1169
1170             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1171
1172             /* Calculate temporary vectorial force */
1173             tx               = _mm_mul_ps(fscal,dx31);
1174             ty               = _mm_mul_ps(fscal,dy31);
1175             tz               = _mm_mul_ps(fscal,dz31);
1176
1177             /* Update vectorial force */
1178             fix3             = _mm_add_ps(fix3,tx);
1179             fiy3             = _mm_add_ps(fiy3,ty);
1180             fiz3             = _mm_add_ps(fiz3,tz);
1181
1182             fjx1             = _mm_add_ps(fjx1,tx);
1183             fjy1             = _mm_add_ps(fjy1,ty);
1184             fjz1             = _mm_add_ps(fjz1,tz);
1185
1186             /**************************
1187              * CALCULATE INTERACTIONS *
1188              **************************/
1189
1190             r32              = _mm_mul_ps(rsq32,rinv32);
1191             r32              = _mm_andnot_ps(dummy_mask,r32);
1192
1193             /* EWALD ELECTROSTATICS */
1194
1195             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1196             ewrt             = _mm_mul_ps(r32,ewtabscale);
1197             ewitab           = _mm_cvttps_epi32(ewrt);
1198             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1199             ewitab           = _mm_slli_epi32(ewitab,2);
1200             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1201             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1202             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1203             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1204             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1205             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1206             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1207             velec            = _mm_mul_ps(qq32,_mm_sub_ps(rinv32,velec));
1208             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1209
1210             /* Update potential sum for this i atom from the interaction with this j atom. */
1211             velec            = _mm_andnot_ps(dummy_mask,velec);
1212             velecsum         = _mm_add_ps(velecsum,velec);
1213
1214             fscal            = felec;
1215
1216             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1217
1218             /* Calculate temporary vectorial force */
1219             tx               = _mm_mul_ps(fscal,dx32);
1220             ty               = _mm_mul_ps(fscal,dy32);
1221             tz               = _mm_mul_ps(fscal,dz32);
1222
1223             /* Update vectorial force */
1224             fix3             = _mm_add_ps(fix3,tx);
1225             fiy3             = _mm_add_ps(fiy3,ty);
1226             fiz3             = _mm_add_ps(fiz3,tz);
1227
1228             fjx2             = _mm_add_ps(fjx2,tx);
1229             fjy2             = _mm_add_ps(fjy2,ty);
1230             fjz2             = _mm_add_ps(fjz2,tz);
1231
1232             /**************************
1233              * CALCULATE INTERACTIONS *
1234              **************************/
1235
1236             r33              = _mm_mul_ps(rsq33,rinv33);
1237             r33              = _mm_andnot_ps(dummy_mask,r33);
1238
1239             /* EWALD ELECTROSTATICS */
1240
1241             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1242             ewrt             = _mm_mul_ps(r33,ewtabscale);
1243             ewitab           = _mm_cvttps_epi32(ewrt);
1244             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1245             ewitab           = _mm_slli_epi32(ewitab,2);
1246             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1247             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1248             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1249             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1250             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1251             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1252             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1253             velec            = _mm_mul_ps(qq33,_mm_sub_ps(rinv33,velec));
1254             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1255
1256             /* Update potential sum for this i atom from the interaction with this j atom. */
1257             velec            = _mm_andnot_ps(dummy_mask,velec);
1258             velecsum         = _mm_add_ps(velecsum,velec);
1259
1260             fscal            = felec;
1261
1262             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1263
1264             /* Calculate temporary vectorial force */
1265             tx               = _mm_mul_ps(fscal,dx33);
1266             ty               = _mm_mul_ps(fscal,dy33);
1267             tz               = _mm_mul_ps(fscal,dz33);
1268
1269             /* Update vectorial force */
1270             fix3             = _mm_add_ps(fix3,tx);
1271             fiy3             = _mm_add_ps(fiy3,ty);
1272             fiz3             = _mm_add_ps(fiz3,tz);
1273
1274             fjx3             = _mm_add_ps(fjx3,tx);
1275             fjy3             = _mm_add_ps(fjy3,ty);
1276             fjz3             = _mm_add_ps(fjz3,tz);
1277
1278             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1279             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1280             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1281             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1282
1283             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1284                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1285                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1286
1287             /* Inner loop uses 413 flops */
1288         }
1289
1290         /* End of innermost loop */
1291
1292         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1293                                               f+i_coord_offset,fshift+i_shift_offset);
1294
1295         ggid                        = gid[iidx];
1296         /* Update potential energies */
1297         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1298         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1299
1300         /* Increment number of inner iterations */
1301         inneriter                  += j_index_end - j_index_start;
1302
1303         /* Outer loop uses 26 flops */
1304     }
1305
1306     /* Increment number of outer iterations */
1307     outeriter        += nri;
1308
1309     /* Update outer/inner flops */
1310
1311     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*413);
1312 }
1313 /*
1314  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_single
1315  * Electrostatics interaction: Ewald
1316  * VdW interaction:            LennardJones
1317  * Geometry:                   Water4-Water4
1318  * Calculate force/pot:        Force
1319  */
1320 void
1321 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_sse2_single
1322                     (t_nblist * gmx_restrict                nlist,
1323                      rvec * gmx_restrict                    xx,
1324                      rvec * gmx_restrict                    ff,
1325                      t_forcerec * gmx_restrict              fr,
1326                      t_mdatoms * gmx_restrict               mdatoms,
1327                      nb_kernel_data_t * gmx_restrict        kernel_data,
1328                      t_nrnb * gmx_restrict                  nrnb)
1329 {
1330     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1331      * just 0 for non-waters.
1332      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1333      * jnr indices corresponding to data put in the four positions in the SIMD register.
1334      */
1335     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1336     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1337     int              jnrA,jnrB,jnrC,jnrD;
1338     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1339     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1340     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1341     real             rcutoff_scalar;
1342     real             *shiftvec,*fshift,*x,*f;
1343     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1344     real             scratch[4*DIM];
1345     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1346     int              vdwioffset0;
1347     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1348     int              vdwioffset1;
1349     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1350     int              vdwioffset2;
1351     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1352     int              vdwioffset3;
1353     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1354     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1355     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1356     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1357     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1358     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1359     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1360     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1361     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1362     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1363     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1364     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1365     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1366     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1367     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1368     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1369     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1370     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1371     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1372     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1373     real             *charge;
1374     int              nvdwtype;
1375     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1376     int              *vdwtype;
1377     real             *vdwparam;
1378     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1379     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1380     __m128i          ewitab;
1381     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1382     real             *ewtab;
1383     __m128           dummy_mask,cutoff_mask;
1384     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1385     __m128           one     = _mm_set1_ps(1.0);
1386     __m128           two     = _mm_set1_ps(2.0);
1387     x                = xx[0];
1388     f                = ff[0];
1389
1390     nri              = nlist->nri;
1391     iinr             = nlist->iinr;
1392     jindex           = nlist->jindex;
1393     jjnr             = nlist->jjnr;
1394     shiftidx         = nlist->shift;
1395     gid              = nlist->gid;
1396     shiftvec         = fr->shift_vec[0];
1397     fshift           = fr->fshift[0];
1398     facel            = _mm_set1_ps(fr->epsfac);
1399     charge           = mdatoms->chargeA;
1400     nvdwtype         = fr->ntype;
1401     vdwparam         = fr->nbfp;
1402     vdwtype          = mdatoms->typeA;
1403
1404     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1405     ewtab            = fr->ic->tabq_coul_F;
1406     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1407     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1408
1409     /* Setup water-specific parameters */
1410     inr              = nlist->iinr[0];
1411     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1412     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1413     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1414     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1415
1416     jq1              = _mm_set1_ps(charge[inr+1]);
1417     jq2              = _mm_set1_ps(charge[inr+2]);
1418     jq3              = _mm_set1_ps(charge[inr+3]);
1419     vdwjidx0A        = 2*vdwtype[inr+0];
1420     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1421     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1422     qq11             = _mm_mul_ps(iq1,jq1);
1423     qq12             = _mm_mul_ps(iq1,jq2);
1424     qq13             = _mm_mul_ps(iq1,jq3);
1425     qq21             = _mm_mul_ps(iq2,jq1);
1426     qq22             = _mm_mul_ps(iq2,jq2);
1427     qq23             = _mm_mul_ps(iq2,jq3);
1428     qq31             = _mm_mul_ps(iq3,jq1);
1429     qq32             = _mm_mul_ps(iq3,jq2);
1430     qq33             = _mm_mul_ps(iq3,jq3);
1431
1432     /* Avoid stupid compiler warnings */
1433     jnrA = jnrB = jnrC = jnrD = 0;
1434     j_coord_offsetA = 0;
1435     j_coord_offsetB = 0;
1436     j_coord_offsetC = 0;
1437     j_coord_offsetD = 0;
1438
1439     outeriter        = 0;
1440     inneriter        = 0;
1441
1442     for(iidx=0;iidx<4*DIM;iidx++)
1443     {
1444         scratch[iidx] = 0.0;
1445     }
1446
1447     /* Start outer loop over neighborlists */
1448     for(iidx=0; iidx<nri; iidx++)
1449     {
1450         /* Load shift vector for this list */
1451         i_shift_offset   = DIM*shiftidx[iidx];
1452
1453         /* Load limits for loop over neighbors */
1454         j_index_start    = jindex[iidx];
1455         j_index_end      = jindex[iidx+1];
1456
1457         /* Get outer coordinate index */
1458         inr              = iinr[iidx];
1459         i_coord_offset   = DIM*inr;
1460
1461         /* Load i particle coords and add shift vector */
1462         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1463                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1464
1465         fix0             = _mm_setzero_ps();
1466         fiy0             = _mm_setzero_ps();
1467         fiz0             = _mm_setzero_ps();
1468         fix1             = _mm_setzero_ps();
1469         fiy1             = _mm_setzero_ps();
1470         fiz1             = _mm_setzero_ps();
1471         fix2             = _mm_setzero_ps();
1472         fiy2             = _mm_setzero_ps();
1473         fiz2             = _mm_setzero_ps();
1474         fix3             = _mm_setzero_ps();
1475         fiy3             = _mm_setzero_ps();
1476         fiz3             = _mm_setzero_ps();
1477
1478         /* Start inner kernel loop */
1479         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1480         {
1481
1482             /* Get j neighbor index, and coordinate index */
1483             jnrA             = jjnr[jidx];
1484             jnrB             = jjnr[jidx+1];
1485             jnrC             = jjnr[jidx+2];
1486             jnrD             = jjnr[jidx+3];
1487             j_coord_offsetA  = DIM*jnrA;
1488             j_coord_offsetB  = DIM*jnrB;
1489             j_coord_offsetC  = DIM*jnrC;
1490             j_coord_offsetD  = DIM*jnrD;
1491
1492             /* load j atom coordinates */
1493             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1494                                               x+j_coord_offsetC,x+j_coord_offsetD,
1495                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1496                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1497
1498             /* Calculate displacement vector */
1499             dx00             = _mm_sub_ps(ix0,jx0);
1500             dy00             = _mm_sub_ps(iy0,jy0);
1501             dz00             = _mm_sub_ps(iz0,jz0);
1502             dx11             = _mm_sub_ps(ix1,jx1);
1503             dy11             = _mm_sub_ps(iy1,jy1);
1504             dz11             = _mm_sub_ps(iz1,jz1);
1505             dx12             = _mm_sub_ps(ix1,jx2);
1506             dy12             = _mm_sub_ps(iy1,jy2);
1507             dz12             = _mm_sub_ps(iz1,jz2);
1508             dx13             = _mm_sub_ps(ix1,jx3);
1509             dy13             = _mm_sub_ps(iy1,jy3);
1510             dz13             = _mm_sub_ps(iz1,jz3);
1511             dx21             = _mm_sub_ps(ix2,jx1);
1512             dy21             = _mm_sub_ps(iy2,jy1);
1513             dz21             = _mm_sub_ps(iz2,jz1);
1514             dx22             = _mm_sub_ps(ix2,jx2);
1515             dy22             = _mm_sub_ps(iy2,jy2);
1516             dz22             = _mm_sub_ps(iz2,jz2);
1517             dx23             = _mm_sub_ps(ix2,jx3);
1518             dy23             = _mm_sub_ps(iy2,jy3);
1519             dz23             = _mm_sub_ps(iz2,jz3);
1520             dx31             = _mm_sub_ps(ix3,jx1);
1521             dy31             = _mm_sub_ps(iy3,jy1);
1522             dz31             = _mm_sub_ps(iz3,jz1);
1523             dx32             = _mm_sub_ps(ix3,jx2);
1524             dy32             = _mm_sub_ps(iy3,jy2);
1525             dz32             = _mm_sub_ps(iz3,jz2);
1526             dx33             = _mm_sub_ps(ix3,jx3);
1527             dy33             = _mm_sub_ps(iy3,jy3);
1528             dz33             = _mm_sub_ps(iz3,jz3);
1529
1530             /* Calculate squared distance and things based on it */
1531             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1532             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1533             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1534             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1535             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1536             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1537             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1538             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1539             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1540             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1541
1542             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1543             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1544             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1545             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1546             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1547             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1548             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1549             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1550             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1551
1552             rinvsq00         = gmx_mm_inv_ps(rsq00);
1553             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1554             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1555             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1556             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1557             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1558             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1559             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1560             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1561             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1562
1563             fjx0             = _mm_setzero_ps();
1564             fjy0             = _mm_setzero_ps();
1565             fjz0             = _mm_setzero_ps();
1566             fjx1             = _mm_setzero_ps();
1567             fjy1             = _mm_setzero_ps();
1568             fjz1             = _mm_setzero_ps();
1569             fjx2             = _mm_setzero_ps();
1570             fjy2             = _mm_setzero_ps();
1571             fjz2             = _mm_setzero_ps();
1572             fjx3             = _mm_setzero_ps();
1573             fjy3             = _mm_setzero_ps();
1574             fjz3             = _mm_setzero_ps();
1575
1576             /**************************
1577              * CALCULATE INTERACTIONS *
1578              **************************/
1579
1580             /* LENNARD-JONES DISPERSION/REPULSION */
1581
1582             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1583             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1584
1585             fscal            = fvdw;
1586
1587             /* Calculate temporary vectorial force */
1588             tx               = _mm_mul_ps(fscal,dx00);
1589             ty               = _mm_mul_ps(fscal,dy00);
1590             tz               = _mm_mul_ps(fscal,dz00);
1591
1592             /* Update vectorial force */
1593             fix0             = _mm_add_ps(fix0,tx);
1594             fiy0             = _mm_add_ps(fiy0,ty);
1595             fiz0             = _mm_add_ps(fiz0,tz);
1596
1597             fjx0             = _mm_add_ps(fjx0,tx);
1598             fjy0             = _mm_add_ps(fjy0,ty);
1599             fjz0             = _mm_add_ps(fjz0,tz);
1600
1601             /**************************
1602              * CALCULATE INTERACTIONS *
1603              **************************/
1604
1605             r11              = _mm_mul_ps(rsq11,rinv11);
1606
1607             /* EWALD ELECTROSTATICS */
1608
1609             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1610             ewrt             = _mm_mul_ps(r11,ewtabscale);
1611             ewitab           = _mm_cvttps_epi32(ewrt);
1612             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1613             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1614                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1615                                          &ewtabF,&ewtabFn);
1616             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1617             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1618
1619             fscal            = felec;
1620
1621             /* Calculate temporary vectorial force */
1622             tx               = _mm_mul_ps(fscal,dx11);
1623             ty               = _mm_mul_ps(fscal,dy11);
1624             tz               = _mm_mul_ps(fscal,dz11);
1625
1626             /* Update vectorial force */
1627             fix1             = _mm_add_ps(fix1,tx);
1628             fiy1             = _mm_add_ps(fiy1,ty);
1629             fiz1             = _mm_add_ps(fiz1,tz);
1630
1631             fjx1             = _mm_add_ps(fjx1,tx);
1632             fjy1             = _mm_add_ps(fjy1,ty);
1633             fjz1             = _mm_add_ps(fjz1,tz);
1634
1635             /**************************
1636              * CALCULATE INTERACTIONS *
1637              **************************/
1638
1639             r12              = _mm_mul_ps(rsq12,rinv12);
1640
1641             /* EWALD ELECTROSTATICS */
1642
1643             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1644             ewrt             = _mm_mul_ps(r12,ewtabscale);
1645             ewitab           = _mm_cvttps_epi32(ewrt);
1646             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1647             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1648                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1649                                          &ewtabF,&ewtabFn);
1650             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1651             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1652
1653             fscal            = felec;
1654
1655             /* Calculate temporary vectorial force */
1656             tx               = _mm_mul_ps(fscal,dx12);
1657             ty               = _mm_mul_ps(fscal,dy12);
1658             tz               = _mm_mul_ps(fscal,dz12);
1659
1660             /* Update vectorial force */
1661             fix1             = _mm_add_ps(fix1,tx);
1662             fiy1             = _mm_add_ps(fiy1,ty);
1663             fiz1             = _mm_add_ps(fiz1,tz);
1664
1665             fjx2             = _mm_add_ps(fjx2,tx);
1666             fjy2             = _mm_add_ps(fjy2,ty);
1667             fjz2             = _mm_add_ps(fjz2,tz);
1668
1669             /**************************
1670              * CALCULATE INTERACTIONS *
1671              **************************/
1672
1673             r13              = _mm_mul_ps(rsq13,rinv13);
1674
1675             /* EWALD ELECTROSTATICS */
1676
1677             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1678             ewrt             = _mm_mul_ps(r13,ewtabscale);
1679             ewitab           = _mm_cvttps_epi32(ewrt);
1680             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1681             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1682                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1683                                          &ewtabF,&ewtabFn);
1684             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1685             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
1686
1687             fscal            = felec;
1688
1689             /* Calculate temporary vectorial force */
1690             tx               = _mm_mul_ps(fscal,dx13);
1691             ty               = _mm_mul_ps(fscal,dy13);
1692             tz               = _mm_mul_ps(fscal,dz13);
1693
1694             /* Update vectorial force */
1695             fix1             = _mm_add_ps(fix1,tx);
1696             fiy1             = _mm_add_ps(fiy1,ty);
1697             fiz1             = _mm_add_ps(fiz1,tz);
1698
1699             fjx3             = _mm_add_ps(fjx3,tx);
1700             fjy3             = _mm_add_ps(fjy3,ty);
1701             fjz3             = _mm_add_ps(fjz3,tz);
1702
1703             /**************************
1704              * CALCULATE INTERACTIONS *
1705              **************************/
1706
1707             r21              = _mm_mul_ps(rsq21,rinv21);
1708
1709             /* EWALD ELECTROSTATICS */
1710
1711             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1712             ewrt             = _mm_mul_ps(r21,ewtabscale);
1713             ewitab           = _mm_cvttps_epi32(ewrt);
1714             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1715             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1716                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1717                                          &ewtabF,&ewtabFn);
1718             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1719             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1720
1721             fscal            = felec;
1722
1723             /* Calculate temporary vectorial force */
1724             tx               = _mm_mul_ps(fscal,dx21);
1725             ty               = _mm_mul_ps(fscal,dy21);
1726             tz               = _mm_mul_ps(fscal,dz21);
1727
1728             /* Update vectorial force */
1729             fix2             = _mm_add_ps(fix2,tx);
1730             fiy2             = _mm_add_ps(fiy2,ty);
1731             fiz2             = _mm_add_ps(fiz2,tz);
1732
1733             fjx1             = _mm_add_ps(fjx1,tx);
1734             fjy1             = _mm_add_ps(fjy1,ty);
1735             fjz1             = _mm_add_ps(fjz1,tz);
1736
1737             /**************************
1738              * CALCULATE INTERACTIONS *
1739              **************************/
1740
1741             r22              = _mm_mul_ps(rsq22,rinv22);
1742
1743             /* EWALD ELECTROSTATICS */
1744
1745             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1746             ewrt             = _mm_mul_ps(r22,ewtabscale);
1747             ewitab           = _mm_cvttps_epi32(ewrt);
1748             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1749             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1750                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1751                                          &ewtabF,&ewtabFn);
1752             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1753             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1754
1755             fscal            = felec;
1756
1757             /* Calculate temporary vectorial force */
1758             tx               = _mm_mul_ps(fscal,dx22);
1759             ty               = _mm_mul_ps(fscal,dy22);
1760             tz               = _mm_mul_ps(fscal,dz22);
1761
1762             /* Update vectorial force */
1763             fix2             = _mm_add_ps(fix2,tx);
1764             fiy2             = _mm_add_ps(fiy2,ty);
1765             fiz2             = _mm_add_ps(fiz2,tz);
1766
1767             fjx2             = _mm_add_ps(fjx2,tx);
1768             fjy2             = _mm_add_ps(fjy2,ty);
1769             fjz2             = _mm_add_ps(fjz2,tz);
1770
1771             /**************************
1772              * CALCULATE INTERACTIONS *
1773              **************************/
1774
1775             r23              = _mm_mul_ps(rsq23,rinv23);
1776
1777             /* EWALD ELECTROSTATICS */
1778
1779             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1780             ewrt             = _mm_mul_ps(r23,ewtabscale);
1781             ewitab           = _mm_cvttps_epi32(ewrt);
1782             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1783             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1784                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1785                                          &ewtabF,&ewtabFn);
1786             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1787             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
1788
1789             fscal            = felec;
1790
1791             /* Calculate temporary vectorial force */
1792             tx               = _mm_mul_ps(fscal,dx23);
1793             ty               = _mm_mul_ps(fscal,dy23);
1794             tz               = _mm_mul_ps(fscal,dz23);
1795
1796             /* Update vectorial force */
1797             fix2             = _mm_add_ps(fix2,tx);
1798             fiy2             = _mm_add_ps(fiy2,ty);
1799             fiz2             = _mm_add_ps(fiz2,tz);
1800
1801             fjx3             = _mm_add_ps(fjx3,tx);
1802             fjy3             = _mm_add_ps(fjy3,ty);
1803             fjz3             = _mm_add_ps(fjz3,tz);
1804
1805             /**************************
1806              * CALCULATE INTERACTIONS *
1807              **************************/
1808
1809             r31              = _mm_mul_ps(rsq31,rinv31);
1810
1811             /* EWALD ELECTROSTATICS */
1812
1813             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1814             ewrt             = _mm_mul_ps(r31,ewtabscale);
1815             ewitab           = _mm_cvttps_epi32(ewrt);
1816             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1817             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1818                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1819                                          &ewtabF,&ewtabFn);
1820             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1821             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
1822
1823             fscal            = felec;
1824
1825             /* Calculate temporary vectorial force */
1826             tx               = _mm_mul_ps(fscal,dx31);
1827             ty               = _mm_mul_ps(fscal,dy31);
1828             tz               = _mm_mul_ps(fscal,dz31);
1829
1830             /* Update vectorial force */
1831             fix3             = _mm_add_ps(fix3,tx);
1832             fiy3             = _mm_add_ps(fiy3,ty);
1833             fiz3             = _mm_add_ps(fiz3,tz);
1834
1835             fjx1             = _mm_add_ps(fjx1,tx);
1836             fjy1             = _mm_add_ps(fjy1,ty);
1837             fjz1             = _mm_add_ps(fjz1,tz);
1838
1839             /**************************
1840              * CALCULATE INTERACTIONS *
1841              **************************/
1842
1843             r32              = _mm_mul_ps(rsq32,rinv32);
1844
1845             /* EWALD ELECTROSTATICS */
1846
1847             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1848             ewrt             = _mm_mul_ps(r32,ewtabscale);
1849             ewitab           = _mm_cvttps_epi32(ewrt);
1850             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1851             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1852                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1853                                          &ewtabF,&ewtabFn);
1854             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1855             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
1856
1857             fscal            = felec;
1858
1859             /* Calculate temporary vectorial force */
1860             tx               = _mm_mul_ps(fscal,dx32);
1861             ty               = _mm_mul_ps(fscal,dy32);
1862             tz               = _mm_mul_ps(fscal,dz32);
1863
1864             /* Update vectorial force */
1865             fix3             = _mm_add_ps(fix3,tx);
1866             fiy3             = _mm_add_ps(fiy3,ty);
1867             fiz3             = _mm_add_ps(fiz3,tz);
1868
1869             fjx2             = _mm_add_ps(fjx2,tx);
1870             fjy2             = _mm_add_ps(fjy2,ty);
1871             fjz2             = _mm_add_ps(fjz2,tz);
1872
1873             /**************************
1874              * CALCULATE INTERACTIONS *
1875              **************************/
1876
1877             r33              = _mm_mul_ps(rsq33,rinv33);
1878
1879             /* EWALD ELECTROSTATICS */
1880
1881             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1882             ewrt             = _mm_mul_ps(r33,ewtabscale);
1883             ewitab           = _mm_cvttps_epi32(ewrt);
1884             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1885             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1886                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1887                                          &ewtabF,&ewtabFn);
1888             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1889             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
1890
1891             fscal            = felec;
1892
1893             /* Calculate temporary vectorial force */
1894             tx               = _mm_mul_ps(fscal,dx33);
1895             ty               = _mm_mul_ps(fscal,dy33);
1896             tz               = _mm_mul_ps(fscal,dz33);
1897
1898             /* Update vectorial force */
1899             fix3             = _mm_add_ps(fix3,tx);
1900             fiy3             = _mm_add_ps(fiy3,ty);
1901             fiz3             = _mm_add_ps(fiz3,tz);
1902
1903             fjx3             = _mm_add_ps(fjx3,tx);
1904             fjy3             = _mm_add_ps(fjy3,ty);
1905             fjz3             = _mm_add_ps(fjz3,tz);
1906
1907             fjptrA             = f+j_coord_offsetA;
1908             fjptrB             = f+j_coord_offsetB;
1909             fjptrC             = f+j_coord_offsetC;
1910             fjptrD             = f+j_coord_offsetD;
1911
1912             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1913                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1914                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1915
1916             /* Inner loop uses 354 flops */
1917         }
1918
1919         if(jidx<j_index_end)
1920         {
1921
1922             /* Get j neighbor index, and coordinate index */
1923             jnrlistA         = jjnr[jidx];
1924             jnrlistB         = jjnr[jidx+1];
1925             jnrlistC         = jjnr[jidx+2];
1926             jnrlistD         = jjnr[jidx+3];
1927             /* Sign of each element will be negative for non-real atoms.
1928              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1929              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1930              */
1931             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1932             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1933             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1934             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1935             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1936             j_coord_offsetA  = DIM*jnrA;
1937             j_coord_offsetB  = DIM*jnrB;
1938             j_coord_offsetC  = DIM*jnrC;
1939             j_coord_offsetD  = DIM*jnrD;
1940
1941             /* load j atom coordinates */
1942             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1943                                               x+j_coord_offsetC,x+j_coord_offsetD,
1944                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1945                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1946
1947             /* Calculate displacement vector */
1948             dx00             = _mm_sub_ps(ix0,jx0);
1949             dy00             = _mm_sub_ps(iy0,jy0);
1950             dz00             = _mm_sub_ps(iz0,jz0);
1951             dx11             = _mm_sub_ps(ix1,jx1);
1952             dy11             = _mm_sub_ps(iy1,jy1);
1953             dz11             = _mm_sub_ps(iz1,jz1);
1954             dx12             = _mm_sub_ps(ix1,jx2);
1955             dy12             = _mm_sub_ps(iy1,jy2);
1956             dz12             = _mm_sub_ps(iz1,jz2);
1957             dx13             = _mm_sub_ps(ix1,jx3);
1958             dy13             = _mm_sub_ps(iy1,jy3);
1959             dz13             = _mm_sub_ps(iz1,jz3);
1960             dx21             = _mm_sub_ps(ix2,jx1);
1961             dy21             = _mm_sub_ps(iy2,jy1);
1962             dz21             = _mm_sub_ps(iz2,jz1);
1963             dx22             = _mm_sub_ps(ix2,jx2);
1964             dy22             = _mm_sub_ps(iy2,jy2);
1965             dz22             = _mm_sub_ps(iz2,jz2);
1966             dx23             = _mm_sub_ps(ix2,jx3);
1967             dy23             = _mm_sub_ps(iy2,jy3);
1968             dz23             = _mm_sub_ps(iz2,jz3);
1969             dx31             = _mm_sub_ps(ix3,jx1);
1970             dy31             = _mm_sub_ps(iy3,jy1);
1971             dz31             = _mm_sub_ps(iz3,jz1);
1972             dx32             = _mm_sub_ps(ix3,jx2);
1973             dy32             = _mm_sub_ps(iy3,jy2);
1974             dz32             = _mm_sub_ps(iz3,jz2);
1975             dx33             = _mm_sub_ps(ix3,jx3);
1976             dy33             = _mm_sub_ps(iy3,jy3);
1977             dz33             = _mm_sub_ps(iz3,jz3);
1978
1979             /* Calculate squared distance and things based on it */
1980             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1981             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1982             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1983             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1984             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1985             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1986             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1987             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1988             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1989             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1990
1991             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1992             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1993             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1994             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1995             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1996             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1997             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1998             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1999             rinv33           = gmx_mm_invsqrt_ps(rsq33);
2000
2001             rinvsq00         = gmx_mm_inv_ps(rsq00);
2002             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
2003             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
2004             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
2005             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
2006             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
2007             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
2008             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
2009             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
2010             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
2011
2012             fjx0             = _mm_setzero_ps();
2013             fjy0             = _mm_setzero_ps();
2014             fjz0             = _mm_setzero_ps();
2015             fjx1             = _mm_setzero_ps();
2016             fjy1             = _mm_setzero_ps();
2017             fjz1             = _mm_setzero_ps();
2018             fjx2             = _mm_setzero_ps();
2019             fjy2             = _mm_setzero_ps();
2020             fjz2             = _mm_setzero_ps();
2021             fjx3             = _mm_setzero_ps();
2022             fjy3             = _mm_setzero_ps();
2023             fjz3             = _mm_setzero_ps();
2024
2025             /**************************
2026              * CALCULATE INTERACTIONS *
2027              **************************/
2028
2029             /* LENNARD-JONES DISPERSION/REPULSION */
2030
2031             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2032             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2033
2034             fscal            = fvdw;
2035
2036             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2037
2038             /* Calculate temporary vectorial force */
2039             tx               = _mm_mul_ps(fscal,dx00);
2040             ty               = _mm_mul_ps(fscal,dy00);
2041             tz               = _mm_mul_ps(fscal,dz00);
2042
2043             /* Update vectorial force */
2044             fix0             = _mm_add_ps(fix0,tx);
2045             fiy0             = _mm_add_ps(fiy0,ty);
2046             fiz0             = _mm_add_ps(fiz0,tz);
2047
2048             fjx0             = _mm_add_ps(fjx0,tx);
2049             fjy0             = _mm_add_ps(fjy0,ty);
2050             fjz0             = _mm_add_ps(fjz0,tz);
2051
2052             /**************************
2053              * CALCULATE INTERACTIONS *
2054              **************************/
2055
2056             r11              = _mm_mul_ps(rsq11,rinv11);
2057             r11              = _mm_andnot_ps(dummy_mask,r11);
2058
2059             /* EWALD ELECTROSTATICS */
2060
2061             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2062             ewrt             = _mm_mul_ps(r11,ewtabscale);
2063             ewitab           = _mm_cvttps_epi32(ewrt);
2064             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2065             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2066                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2067                                          &ewtabF,&ewtabFn);
2068             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2069             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2070
2071             fscal            = felec;
2072
2073             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2074
2075             /* Calculate temporary vectorial force */
2076             tx               = _mm_mul_ps(fscal,dx11);
2077             ty               = _mm_mul_ps(fscal,dy11);
2078             tz               = _mm_mul_ps(fscal,dz11);
2079
2080             /* Update vectorial force */
2081             fix1             = _mm_add_ps(fix1,tx);
2082             fiy1             = _mm_add_ps(fiy1,ty);
2083             fiz1             = _mm_add_ps(fiz1,tz);
2084
2085             fjx1             = _mm_add_ps(fjx1,tx);
2086             fjy1             = _mm_add_ps(fjy1,ty);
2087             fjz1             = _mm_add_ps(fjz1,tz);
2088
2089             /**************************
2090              * CALCULATE INTERACTIONS *
2091              **************************/
2092
2093             r12              = _mm_mul_ps(rsq12,rinv12);
2094             r12              = _mm_andnot_ps(dummy_mask,r12);
2095
2096             /* EWALD ELECTROSTATICS */
2097
2098             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2099             ewrt             = _mm_mul_ps(r12,ewtabscale);
2100             ewitab           = _mm_cvttps_epi32(ewrt);
2101             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2102             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2103                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2104                                          &ewtabF,&ewtabFn);
2105             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2106             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2107
2108             fscal            = felec;
2109
2110             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2111
2112             /* Calculate temporary vectorial force */
2113             tx               = _mm_mul_ps(fscal,dx12);
2114             ty               = _mm_mul_ps(fscal,dy12);
2115             tz               = _mm_mul_ps(fscal,dz12);
2116
2117             /* Update vectorial force */
2118             fix1             = _mm_add_ps(fix1,tx);
2119             fiy1             = _mm_add_ps(fiy1,ty);
2120             fiz1             = _mm_add_ps(fiz1,tz);
2121
2122             fjx2             = _mm_add_ps(fjx2,tx);
2123             fjy2             = _mm_add_ps(fjy2,ty);
2124             fjz2             = _mm_add_ps(fjz2,tz);
2125
2126             /**************************
2127              * CALCULATE INTERACTIONS *
2128              **************************/
2129
2130             r13              = _mm_mul_ps(rsq13,rinv13);
2131             r13              = _mm_andnot_ps(dummy_mask,r13);
2132
2133             /* EWALD ELECTROSTATICS */
2134
2135             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2136             ewrt             = _mm_mul_ps(r13,ewtabscale);
2137             ewitab           = _mm_cvttps_epi32(ewrt);
2138             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2139             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2140                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2141                                          &ewtabF,&ewtabFn);
2142             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2143             felec            = _mm_mul_ps(_mm_mul_ps(qq13,rinv13),_mm_sub_ps(rinvsq13,felec));
2144
2145             fscal            = felec;
2146
2147             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2148
2149             /* Calculate temporary vectorial force */
2150             tx               = _mm_mul_ps(fscal,dx13);
2151             ty               = _mm_mul_ps(fscal,dy13);
2152             tz               = _mm_mul_ps(fscal,dz13);
2153
2154             /* Update vectorial force */
2155             fix1             = _mm_add_ps(fix1,tx);
2156             fiy1             = _mm_add_ps(fiy1,ty);
2157             fiz1             = _mm_add_ps(fiz1,tz);
2158
2159             fjx3             = _mm_add_ps(fjx3,tx);
2160             fjy3             = _mm_add_ps(fjy3,ty);
2161             fjz3             = _mm_add_ps(fjz3,tz);
2162
2163             /**************************
2164              * CALCULATE INTERACTIONS *
2165              **************************/
2166
2167             r21              = _mm_mul_ps(rsq21,rinv21);
2168             r21              = _mm_andnot_ps(dummy_mask,r21);
2169
2170             /* EWALD ELECTROSTATICS */
2171
2172             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2173             ewrt             = _mm_mul_ps(r21,ewtabscale);
2174             ewitab           = _mm_cvttps_epi32(ewrt);
2175             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2176             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2177                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2178                                          &ewtabF,&ewtabFn);
2179             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2180             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2181
2182             fscal            = felec;
2183
2184             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2185
2186             /* Calculate temporary vectorial force */
2187             tx               = _mm_mul_ps(fscal,dx21);
2188             ty               = _mm_mul_ps(fscal,dy21);
2189             tz               = _mm_mul_ps(fscal,dz21);
2190
2191             /* Update vectorial force */
2192             fix2             = _mm_add_ps(fix2,tx);
2193             fiy2             = _mm_add_ps(fiy2,ty);
2194             fiz2             = _mm_add_ps(fiz2,tz);
2195
2196             fjx1             = _mm_add_ps(fjx1,tx);
2197             fjy1             = _mm_add_ps(fjy1,ty);
2198             fjz1             = _mm_add_ps(fjz1,tz);
2199
2200             /**************************
2201              * CALCULATE INTERACTIONS *
2202              **************************/
2203
2204             r22              = _mm_mul_ps(rsq22,rinv22);
2205             r22              = _mm_andnot_ps(dummy_mask,r22);
2206
2207             /* EWALD ELECTROSTATICS */
2208
2209             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2210             ewrt             = _mm_mul_ps(r22,ewtabscale);
2211             ewitab           = _mm_cvttps_epi32(ewrt);
2212             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2213             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2214                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2215                                          &ewtabF,&ewtabFn);
2216             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2217             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2218
2219             fscal            = felec;
2220
2221             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2222
2223             /* Calculate temporary vectorial force */
2224             tx               = _mm_mul_ps(fscal,dx22);
2225             ty               = _mm_mul_ps(fscal,dy22);
2226             tz               = _mm_mul_ps(fscal,dz22);
2227
2228             /* Update vectorial force */
2229             fix2             = _mm_add_ps(fix2,tx);
2230             fiy2             = _mm_add_ps(fiy2,ty);
2231             fiz2             = _mm_add_ps(fiz2,tz);
2232
2233             fjx2             = _mm_add_ps(fjx2,tx);
2234             fjy2             = _mm_add_ps(fjy2,ty);
2235             fjz2             = _mm_add_ps(fjz2,tz);
2236
2237             /**************************
2238              * CALCULATE INTERACTIONS *
2239              **************************/
2240
2241             r23              = _mm_mul_ps(rsq23,rinv23);
2242             r23              = _mm_andnot_ps(dummy_mask,r23);
2243
2244             /* EWALD ELECTROSTATICS */
2245
2246             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2247             ewrt             = _mm_mul_ps(r23,ewtabscale);
2248             ewitab           = _mm_cvttps_epi32(ewrt);
2249             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2250             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2251                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2252                                          &ewtabF,&ewtabFn);
2253             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2254             felec            = _mm_mul_ps(_mm_mul_ps(qq23,rinv23),_mm_sub_ps(rinvsq23,felec));
2255
2256             fscal            = felec;
2257
2258             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2259
2260             /* Calculate temporary vectorial force */
2261             tx               = _mm_mul_ps(fscal,dx23);
2262             ty               = _mm_mul_ps(fscal,dy23);
2263             tz               = _mm_mul_ps(fscal,dz23);
2264
2265             /* Update vectorial force */
2266             fix2             = _mm_add_ps(fix2,tx);
2267             fiy2             = _mm_add_ps(fiy2,ty);
2268             fiz2             = _mm_add_ps(fiz2,tz);
2269
2270             fjx3             = _mm_add_ps(fjx3,tx);
2271             fjy3             = _mm_add_ps(fjy3,ty);
2272             fjz3             = _mm_add_ps(fjz3,tz);
2273
2274             /**************************
2275              * CALCULATE INTERACTIONS *
2276              **************************/
2277
2278             r31              = _mm_mul_ps(rsq31,rinv31);
2279             r31              = _mm_andnot_ps(dummy_mask,r31);
2280
2281             /* EWALD ELECTROSTATICS */
2282
2283             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2284             ewrt             = _mm_mul_ps(r31,ewtabscale);
2285             ewitab           = _mm_cvttps_epi32(ewrt);
2286             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2287             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2288                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2289                                          &ewtabF,&ewtabFn);
2290             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2291             felec            = _mm_mul_ps(_mm_mul_ps(qq31,rinv31),_mm_sub_ps(rinvsq31,felec));
2292
2293             fscal            = felec;
2294
2295             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2296
2297             /* Calculate temporary vectorial force */
2298             tx               = _mm_mul_ps(fscal,dx31);
2299             ty               = _mm_mul_ps(fscal,dy31);
2300             tz               = _mm_mul_ps(fscal,dz31);
2301
2302             /* Update vectorial force */
2303             fix3             = _mm_add_ps(fix3,tx);
2304             fiy3             = _mm_add_ps(fiy3,ty);
2305             fiz3             = _mm_add_ps(fiz3,tz);
2306
2307             fjx1             = _mm_add_ps(fjx1,tx);
2308             fjy1             = _mm_add_ps(fjy1,ty);
2309             fjz1             = _mm_add_ps(fjz1,tz);
2310
2311             /**************************
2312              * CALCULATE INTERACTIONS *
2313              **************************/
2314
2315             r32              = _mm_mul_ps(rsq32,rinv32);
2316             r32              = _mm_andnot_ps(dummy_mask,r32);
2317
2318             /* EWALD ELECTROSTATICS */
2319
2320             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2321             ewrt             = _mm_mul_ps(r32,ewtabscale);
2322             ewitab           = _mm_cvttps_epi32(ewrt);
2323             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2324             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2325                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2326                                          &ewtabF,&ewtabFn);
2327             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2328             felec            = _mm_mul_ps(_mm_mul_ps(qq32,rinv32),_mm_sub_ps(rinvsq32,felec));
2329
2330             fscal            = felec;
2331
2332             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2333
2334             /* Calculate temporary vectorial force */
2335             tx               = _mm_mul_ps(fscal,dx32);
2336             ty               = _mm_mul_ps(fscal,dy32);
2337             tz               = _mm_mul_ps(fscal,dz32);
2338
2339             /* Update vectorial force */
2340             fix3             = _mm_add_ps(fix3,tx);
2341             fiy3             = _mm_add_ps(fiy3,ty);
2342             fiz3             = _mm_add_ps(fiz3,tz);
2343
2344             fjx2             = _mm_add_ps(fjx2,tx);
2345             fjy2             = _mm_add_ps(fjy2,ty);
2346             fjz2             = _mm_add_ps(fjz2,tz);
2347
2348             /**************************
2349              * CALCULATE INTERACTIONS *
2350              **************************/
2351
2352             r33              = _mm_mul_ps(rsq33,rinv33);
2353             r33              = _mm_andnot_ps(dummy_mask,r33);
2354
2355             /* EWALD ELECTROSTATICS */
2356
2357             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2358             ewrt             = _mm_mul_ps(r33,ewtabscale);
2359             ewitab           = _mm_cvttps_epi32(ewrt);
2360             eweps            = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
2361             gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
2362                                          ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
2363                                          &ewtabF,&ewtabFn);
2364             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2365             felec            = _mm_mul_ps(_mm_mul_ps(qq33,rinv33),_mm_sub_ps(rinvsq33,felec));
2366
2367             fscal            = felec;
2368
2369             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2370
2371             /* Calculate temporary vectorial force */
2372             tx               = _mm_mul_ps(fscal,dx33);
2373             ty               = _mm_mul_ps(fscal,dy33);
2374             tz               = _mm_mul_ps(fscal,dz33);
2375
2376             /* Update vectorial force */
2377             fix3             = _mm_add_ps(fix3,tx);
2378             fiy3             = _mm_add_ps(fiy3,ty);
2379             fiz3             = _mm_add_ps(fiz3,tz);
2380
2381             fjx3             = _mm_add_ps(fjx3,tx);
2382             fjy3             = _mm_add_ps(fjy3,ty);
2383             fjz3             = _mm_add_ps(fjz3,tz);
2384
2385             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2386             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2387             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2388             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2389
2390             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2391                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2392                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2393
2394             /* Inner loop uses 363 flops */
2395         }
2396
2397         /* End of innermost loop */
2398
2399         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2400                                               f+i_coord_offset,fshift+i_shift_offset);
2401
2402         /* Increment number of inner iterations */
2403         inneriter                  += j_index_end - j_index_start;
2404
2405         /* Outer loop uses 24 flops */
2406     }
2407
2408     /* Increment number of outer iterations */
2409     outeriter        += nri;
2410
2411     /* Update outer/inner flops */
2412
2413     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*363);
2414 }