src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecEw_VdwNone_GeomW3W3_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_sse4_1_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            None
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwNone_GeomW3W3_VF_sse4_1_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  99     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 100     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 101     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 102     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 103     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 104     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 105     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     __m128i          ewitab;
 109     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 110     real             *ewtab;
 111     __m128           dummy_mask,cutoff_mask;
 112     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 113     __m128           one     = _mm_set1_ps(1.0);
 114     __m128           two     = _mm_set1_ps(2.0);
 115     x                = xx[0];
 116     f                = ff[0];
 117
 118     nri              = nlist->nri;
 119     iinr             = nlist->iinr;
 120     jindex           = nlist->jindex;
 121     jjnr             = nlist->jjnr;
 122     shiftidx         = nlist->shift;
 123     gid              = nlist->gid;
 124     shiftvec         = fr->shift_vec[0];
 125     fshift           = fr->fshift[0];
 126     facel            = _mm_set1_ps(fr->epsfac);
 127     charge           = mdatoms->chargeA;
 128
 129     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 130     ewtab            = fr->ic->tabq_coul_FDV0;
 131     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 132     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 133
 134     /* Setup water-specific parameters */
 135     inr              = nlist->iinr[0];
 136     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 137     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 138     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 139
 140     jq0              = _mm_set1_ps(charge[inr+0]);
 141     jq1              = _mm_set1_ps(charge[inr+1]);
 142     jq2              = _mm_set1_ps(charge[inr+2]);
 143     qq00             = _mm_mul_ps(iq0,jq0);
 144     qq01             = _mm_mul_ps(iq0,jq1);
 145     qq02             = _mm_mul_ps(iq0,jq2);
 146     qq10             = _mm_mul_ps(iq1,jq0);
 147     qq11             = _mm_mul_ps(iq1,jq1);
 148     qq12             = _mm_mul_ps(iq1,jq2);
 149     qq20             = _mm_mul_ps(iq2,jq0);
 150     qq21             = _mm_mul_ps(iq2,jq1);
 151     qq22             = _mm_mul_ps(iq2,jq2);
 152
 153     /* Avoid stupid compiler warnings */
 154     jnrA = jnrB = jnrC = jnrD = 0;
 155     j_coord_offsetA = 0;
 156     j_coord_offsetB = 0;
 157     j_coord_offsetC = 0;
 158     j_coord_offsetD = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     for(iidx=0;iidx<4*DIM;iidx++)
 164     {
 165         scratch[iidx] = 0.0;
 166     }
 167
 168     /* Start outer loop over neighborlists */
 169     for(iidx=0; iidx<nri; iidx++)
 170     {
 171         /* Load shift vector for this list */
 172         i_shift_offset   = DIM*shiftidx[iidx];
 173
 174         /* Load limits for loop over neighbors */
 175         j_index_start    = jindex[iidx];
 176         j_index_end      = jindex[iidx+1];
 177
 178         /* Get outer coordinate index */
 179         inr              = iinr[iidx];
 180         i_coord_offset   = DIM*inr;
 181
 182         /* Load i particle coords and add shift vector */
 183         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 184                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 185
 186         fix0             = _mm_setzero_ps();
 187         fiy0             = _mm_setzero_ps();
 188         fiz0             = _mm_setzero_ps();
 189         fix1             = _mm_setzero_ps();
 190         fiy1             = _mm_setzero_ps();
 191         fiz1             = _mm_setzero_ps();
 192         fix2             = _mm_setzero_ps();
 193         fiy2             = _mm_setzero_ps();
 194         fiz2             = _mm_setzero_ps();
 195
 196         /* Reset potential sums */
 197         velecsum         = _mm_setzero_ps();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             jnrC             = jjnr[jidx+2];
 207             jnrD             = jjnr[jidx+3];
 208             j_coord_offsetA  = DIM*jnrA;
 209             j_coord_offsetB  = DIM*jnrB;
 210             j_coord_offsetC  = DIM*jnrC;
 211             j_coord_offsetD  = DIM*jnrD;
 212
 213             /* load j atom coordinates */
 214             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 215                                               x+j_coord_offsetC,x+j_coord_offsetD,
 216                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 217
 218             /* Calculate displacement vector */
 219             dx00             = _mm_sub_ps(ix0,jx0);
 220             dy00             = _mm_sub_ps(iy0,jy0);
 221             dz00             = _mm_sub_ps(iz0,jz0);
 222             dx01             = _mm_sub_ps(ix0,jx1);
 223             dy01             = _mm_sub_ps(iy0,jy1);
 224             dz01             = _mm_sub_ps(iz0,jz1);
 225             dx02             = _mm_sub_ps(ix0,jx2);
 226             dy02             = _mm_sub_ps(iy0,jy2);
 227             dz02             = _mm_sub_ps(iz0,jz2);
 228             dx10             = _mm_sub_ps(ix1,jx0);
 229             dy10             = _mm_sub_ps(iy1,jy0);
 230             dz10             = _mm_sub_ps(iz1,jz0);
 231             dx11             = _mm_sub_ps(ix1,jx1);
 232             dy11             = _mm_sub_ps(iy1,jy1);
 233             dz11             = _mm_sub_ps(iz1,jz1);
 234             dx12             = _mm_sub_ps(ix1,jx2);
 235             dy12             = _mm_sub_ps(iy1,jy2);
 236             dz12             = _mm_sub_ps(iz1,jz2);
 237             dx20             = _mm_sub_ps(ix2,jx0);
 238             dy20             = _mm_sub_ps(iy2,jy0);
 239             dz20             = _mm_sub_ps(iz2,jz0);
 240             dx21             = _mm_sub_ps(ix2,jx1);
 241             dy21             = _mm_sub_ps(iy2,jy1);
 242             dz21             = _mm_sub_ps(iz2,jz1);
 243             dx22             = _mm_sub_ps(ix2,jx2);
 244             dy22             = _mm_sub_ps(iy2,jy2);
 245             dz22             = _mm_sub_ps(iz2,jz2);
 246
 247             /* Calculate squared distance and things based on it */
 248             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 249             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 250             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 251             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 252             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 253             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 254             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 255             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 256             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 257
 258             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 259             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 260             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 261             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 262             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 263             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 264             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 265             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 266             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 267
 268             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 269             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 270             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 271             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 272             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 273             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 274             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 275             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 276             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 277
 278             fjx0             = _mm_setzero_ps();
 279             fjy0             = _mm_setzero_ps();
 280             fjz0             = _mm_setzero_ps();
 281             fjx1             = _mm_setzero_ps();
 282             fjy1             = _mm_setzero_ps();
 283             fjz1             = _mm_setzero_ps();
 284             fjx2             = _mm_setzero_ps();
 285             fjy2             = _mm_setzero_ps();
 286             fjz2             = _mm_setzero_ps();
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             r00              = _mm_mul_ps(rsq00,rinv00);
 293
 294             /* EWALD ELECTROSTATICS */
 295
 296             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 297             ewrt             = _mm_mul_ps(r00,ewtabscale);
 298             ewitab           = _mm_cvttps_epi32(ewrt);
 299             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 300             ewitab           = _mm_slli_epi32(ewitab,2);
 301             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 302             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 303             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 304             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 305             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 306             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 307             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 308             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 309             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 310
 311             /* Update potential sum for this i atom from the interaction with this j atom. */
 312             velecsum         = _mm_add_ps(velecsum,velec);
 313
 314             fscal            = felec;
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = _mm_mul_ps(fscal,dx00);
 318             ty               = _mm_mul_ps(fscal,dy00);
 319             tz               = _mm_mul_ps(fscal,dz00);
 320
 321             /* Update vectorial force */
 322             fix0             = _mm_add_ps(fix0,tx);
 323             fiy0             = _mm_add_ps(fiy0,ty);
 324             fiz0             = _mm_add_ps(fiz0,tz);
 325
 326             fjx0             = _mm_add_ps(fjx0,tx);
 327             fjy0             = _mm_add_ps(fjy0,ty);
 328             fjz0             = _mm_add_ps(fjz0,tz);
 329
 330             /**************************
 331              * CALCULATE INTERACTIONS *
 332              **************************/
 333
 334             r01              = _mm_mul_ps(rsq01,rinv01);
 335
 336             /* EWALD ELECTROSTATICS */
 337
 338             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 339             ewrt             = _mm_mul_ps(r01,ewtabscale);
 340             ewitab           = _mm_cvttps_epi32(ewrt);
 341             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 342             ewitab           = _mm_slli_epi32(ewitab,2);
 343             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 344             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 345             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 346             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 347             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 348             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 349             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 350             velec            = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
 351             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
 352
 353             /* Update potential sum for this i atom from the interaction with this j atom. */
 354             velecsum         = _mm_add_ps(velecsum,velec);
 355
 356             fscal            = felec;
 357
 358             /* Calculate temporary vectorial force */
 359             tx               = _mm_mul_ps(fscal,dx01);
 360             ty               = _mm_mul_ps(fscal,dy01);
 361             tz               = _mm_mul_ps(fscal,dz01);
 362
 363             /* Update vectorial force */
 364             fix0             = _mm_add_ps(fix0,tx);
 365             fiy0             = _mm_add_ps(fiy0,ty);
 366             fiz0             = _mm_add_ps(fiz0,tz);
 367
 368             fjx1             = _mm_add_ps(fjx1,tx);
 369             fjy1             = _mm_add_ps(fjy1,ty);
 370             fjz1             = _mm_add_ps(fjz1,tz);
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             r02              = _mm_mul_ps(rsq02,rinv02);
 377
 378             /* EWALD ELECTROSTATICS */
 379
 380             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 381             ewrt             = _mm_mul_ps(r02,ewtabscale);
 382             ewitab           = _mm_cvttps_epi32(ewrt);
 383             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 384             ewitab           = _mm_slli_epi32(ewitab,2);
 385             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 386             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 387             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 388             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 389             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 390             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 391             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 392             velec            = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
 393             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
 394
 395             /* Update potential sum for this i atom from the interaction with this j atom. */
 396             velecsum         = _mm_add_ps(velecsum,velec);
 397
 398             fscal            = felec;
 399
 400             /* Calculate temporary vectorial force */
 401             tx               = _mm_mul_ps(fscal,dx02);
 402             ty               = _mm_mul_ps(fscal,dy02);
 403             tz               = _mm_mul_ps(fscal,dz02);
 404
 405             /* Update vectorial force */
 406             fix0             = _mm_add_ps(fix0,tx);
 407             fiy0             = _mm_add_ps(fiy0,ty);
 408             fiz0             = _mm_add_ps(fiz0,tz);
 409
 410             fjx2             = _mm_add_ps(fjx2,tx);
 411             fjy2             = _mm_add_ps(fjy2,ty);
 412             fjz2             = _mm_add_ps(fjz2,tz);
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             r10              = _mm_mul_ps(rsq10,rinv10);
 419
 420             /* EWALD ELECTROSTATICS */
 421
 422             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 423             ewrt             = _mm_mul_ps(r10,ewtabscale);
 424             ewitab           = _mm_cvttps_epi32(ewrt);
 425             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 426             ewitab           = _mm_slli_epi32(ewitab,2);
 427             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 428             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 429             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 430             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 431             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 432             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 433             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 434             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 435             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 436
 437             /* Update potential sum for this i atom from the interaction with this j atom. */
 438             velecsum         = _mm_add_ps(velecsum,velec);
 439
 440             fscal            = felec;
 441
 442             /* Calculate temporary vectorial force */
 443             tx               = _mm_mul_ps(fscal,dx10);
 444             ty               = _mm_mul_ps(fscal,dy10);
 445             tz               = _mm_mul_ps(fscal,dz10);
 446
 447             /* Update vectorial force */
 448             fix1             = _mm_add_ps(fix1,tx);
 449             fiy1             = _mm_add_ps(fiy1,ty);
 450             fiz1             = _mm_add_ps(fiz1,tz);
 451
 452             fjx0             = _mm_add_ps(fjx0,tx);
 453             fjy0             = _mm_add_ps(fjy0,ty);
 454             fjz0             = _mm_add_ps(fjz0,tz);
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             r11              = _mm_mul_ps(rsq11,rinv11);
 461
 462             /* EWALD ELECTROSTATICS */
 463
 464             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 465             ewrt             = _mm_mul_ps(r11,ewtabscale);
 466             ewitab           = _mm_cvttps_epi32(ewrt);
 467             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 468             ewitab           = _mm_slli_epi32(ewitab,2);
 469             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 470             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 471             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 472             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 473             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 474             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 475             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 476             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 477             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 478
 479             /* Update potential sum for this i atom from the interaction with this j atom. */
 480             velecsum         = _mm_add_ps(velecsum,velec);
 481
 482             fscal            = felec;
 483
 484             /* Calculate temporary vectorial force */
 485             tx               = _mm_mul_ps(fscal,dx11);
 486             ty               = _mm_mul_ps(fscal,dy11);
 487             tz               = _mm_mul_ps(fscal,dz11);
 488
 489             /* Update vectorial force */
 490             fix1             = _mm_add_ps(fix1,tx);
 491             fiy1             = _mm_add_ps(fiy1,ty);
 492             fiz1             = _mm_add_ps(fiz1,tz);
 493
 494             fjx1             = _mm_add_ps(fjx1,tx);
 495             fjy1             = _mm_add_ps(fjy1,ty);
 496             fjz1             = _mm_add_ps(fjz1,tz);
 497
 498             /**************************
 499              * CALCULATE INTERACTIONS *
 500              **************************/
 501
 502             r12              = _mm_mul_ps(rsq12,rinv12);
 503
 504             /* EWALD ELECTROSTATICS */
 505
 506             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 507             ewrt             = _mm_mul_ps(r12,ewtabscale);
 508             ewitab           = _mm_cvttps_epi32(ewrt);
 509             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 510             ewitab           = _mm_slli_epi32(ewitab,2);
 511             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 512             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 513             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 514             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 515             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 516             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 517             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 518             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
 519             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
 520
 521             /* Update potential sum for this i atom from the interaction with this j atom. */
 522             velecsum         = _mm_add_ps(velecsum,velec);
 523
 524             fscal            = felec;
 525
 526             /* Calculate temporary vectorial force */
 527             tx               = _mm_mul_ps(fscal,dx12);
 528             ty               = _mm_mul_ps(fscal,dy12);
 529             tz               = _mm_mul_ps(fscal,dz12);
 530
 531             /* Update vectorial force */
 532             fix1             = _mm_add_ps(fix1,tx);
 533             fiy1             = _mm_add_ps(fiy1,ty);
 534             fiz1             = _mm_add_ps(fiz1,tz);
 535
 536             fjx2             = _mm_add_ps(fjx2,tx);
 537             fjy2             = _mm_add_ps(fjy2,ty);
 538             fjz2             = _mm_add_ps(fjz2,tz);
 539
 540             /**************************
 541              * CALCULATE INTERACTIONS *
 542              **************************/
 543
 544             r20              = _mm_mul_ps(rsq20,rinv20);
 545
 546             /* EWALD ELECTROSTATICS */
 547
 548             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 549             ewrt             = _mm_mul_ps(r20,ewtabscale);
 550             ewitab           = _mm_cvttps_epi32(ewrt);
 551             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 552             ewitab           = _mm_slli_epi32(ewitab,2);
 553             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 554             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 555             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 556             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 557             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 558             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 559             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 560             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
 561             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
 562
 563             /* Update potential sum for this i atom from the interaction with this j atom. */
 564             velecsum         = _mm_add_ps(velecsum,velec);
 565
 566             fscal            = felec;
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = _mm_mul_ps(fscal,dx20);
 570             ty               = _mm_mul_ps(fscal,dy20);
 571             tz               = _mm_mul_ps(fscal,dz20);
 572
 573             /* Update vectorial force */
 574             fix2             = _mm_add_ps(fix2,tx);
 575             fiy2             = _mm_add_ps(fiy2,ty);
 576             fiz2             = _mm_add_ps(fiz2,tz);
 577
 578             fjx0             = _mm_add_ps(fjx0,tx);
 579             fjy0             = _mm_add_ps(fjy0,ty);
 580             fjz0             = _mm_add_ps(fjz0,tz);
 581
 582             /**************************
 583              * CALCULATE INTERACTIONS *
 584              **************************/
 585
 586             r21              = _mm_mul_ps(rsq21,rinv21);
 587
 588             /* EWALD ELECTROSTATICS */
 589
 590             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 591             ewrt             = _mm_mul_ps(r21,ewtabscale);
 592             ewitab           = _mm_cvttps_epi32(ewrt);
 593             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 594             ewitab           = _mm_slli_epi32(ewitab,2);
 595             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 596             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 597             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 598             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 599             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 600             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 601             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 602             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
 603             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
 604
 605             /* Update potential sum for this i atom from the interaction with this j atom. */
 606             velecsum         = _mm_add_ps(velecsum,velec);
 607
 608             fscal            = felec;
 609
 610             /* Calculate temporary vectorial force */
 611             tx               = _mm_mul_ps(fscal,dx21);
 612             ty               = _mm_mul_ps(fscal,dy21);
 613             tz               = _mm_mul_ps(fscal,dz21);
 614
 615             /* Update vectorial force */
 616             fix2             = _mm_add_ps(fix2,tx);
 617             fiy2             = _mm_add_ps(fiy2,ty);
 618             fiz2             = _mm_add_ps(fiz2,tz);
 619
 620             fjx1             = _mm_add_ps(fjx1,tx);
 621             fjy1             = _mm_add_ps(fjy1,ty);
 622             fjz1             = _mm_add_ps(fjz1,tz);
 623
 624             /**************************
 625              * CALCULATE INTERACTIONS *
 626              **************************/
 627
 628             r22              = _mm_mul_ps(rsq22,rinv22);
 629
 630             /* EWALD ELECTROSTATICS */
 631
 632             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 633             ewrt             = _mm_mul_ps(r22,ewtabscale);
 634             ewitab           = _mm_cvttps_epi32(ewrt);
 635             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 636             ewitab           = _mm_slli_epi32(ewitab,2);
 637             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 638             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 639             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 640             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 641             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 642             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 643             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 644             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
 645             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
 646
 647             /* Update potential sum for this i atom from the interaction with this j atom. */
 648             velecsum         = _mm_add_ps(velecsum,velec);
 649
 650             fscal            = felec;
 651
 652             /* Calculate temporary vectorial force */
 653             tx               = _mm_mul_ps(fscal,dx22);
 654             ty               = _mm_mul_ps(fscal,dy22);
 655             tz               = _mm_mul_ps(fscal,dz22);
 656
 657             /* Update vectorial force */
 658             fix2             = _mm_add_ps(fix2,tx);
 659             fiy2             = _mm_add_ps(fiy2,ty);
 660             fiz2             = _mm_add_ps(fiz2,tz);
 661
 662             fjx2             = _mm_add_ps(fjx2,tx);
 663             fjy2             = _mm_add_ps(fjy2,ty);
 664             fjz2             = _mm_add_ps(fjz2,tz);
 665
 666             fjptrA             = f+j_coord_offsetA;
 667             fjptrB             = f+j_coord_offsetB;
 668             fjptrC             = f+j_coord_offsetC;
 669             fjptrD             = f+j_coord_offsetD;
 670
 671             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 672                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 673
 674             /* Inner loop uses 369 flops */
 675         }
 676
 677         if(jidx<j_index_end)
 678         {
 679
 680             /* Get j neighbor index, and coordinate index */
 681             jnrlistA         = jjnr[jidx];
 682             jnrlistB         = jjnr[jidx+1];
 683             jnrlistC         = jjnr[jidx+2];
 684             jnrlistD         = jjnr[jidx+3];
 685             /* Sign of each element will be negative for non-real atoms.
 686              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 687              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 688              */
 689             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 690             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 691             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 692             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 693             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 694             j_coord_offsetA  = DIM*jnrA;
 695             j_coord_offsetB  = DIM*jnrB;
 696             j_coord_offsetC  = DIM*jnrC;
 697             j_coord_offsetD  = DIM*jnrD;
 698
 699             /* load j atom coordinates */
 700             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 701                                               x+j_coord_offsetC,x+j_coord_offsetD,
 702                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 703
 704             /* Calculate displacement vector */
 705             dx00             = _mm_sub_ps(ix0,jx0);
 706             dy00             = _mm_sub_ps(iy0,jy0);
 707             dz00             = _mm_sub_ps(iz0,jz0);
 708             dx01             = _mm_sub_ps(ix0,jx1);
 709             dy01             = _mm_sub_ps(iy0,jy1);
 710             dz01             = _mm_sub_ps(iz0,jz1);
 711             dx02             = _mm_sub_ps(ix0,jx2);
 712             dy02             = _mm_sub_ps(iy0,jy2);
 713             dz02             = _mm_sub_ps(iz0,jz2);
 714             dx10             = _mm_sub_ps(ix1,jx0);
 715             dy10             = _mm_sub_ps(iy1,jy0);
 716             dz10             = _mm_sub_ps(iz1,jz0);
 717             dx11             = _mm_sub_ps(ix1,jx1);
 718             dy11             = _mm_sub_ps(iy1,jy1);
 719             dz11             = _mm_sub_ps(iz1,jz1);
 720             dx12             = _mm_sub_ps(ix1,jx2);
 721             dy12             = _mm_sub_ps(iy1,jy2);
 722             dz12             = _mm_sub_ps(iz1,jz2);
 723             dx20             = _mm_sub_ps(ix2,jx0);
 724             dy20             = _mm_sub_ps(iy2,jy0);
 725             dz20             = _mm_sub_ps(iz2,jz0);
 726             dx21             = _mm_sub_ps(ix2,jx1);
 727             dy21             = _mm_sub_ps(iy2,jy1);
 728             dz21             = _mm_sub_ps(iz2,jz1);
 729             dx22             = _mm_sub_ps(ix2,jx2);
 730             dy22             = _mm_sub_ps(iy2,jy2);
 731             dz22             = _mm_sub_ps(iz2,jz2);
 732
 733             /* Calculate squared distance and things based on it */
 734             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 735             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 736             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 737             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 738             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 739             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 740             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 741             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 742             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 743
 744             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 745             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 746             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 747             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 748             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 749             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 750             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 751             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 752             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 753
 754             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 755             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 756             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 757             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 758             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 759             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 760             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 761             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 762             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 763
 764             fjx0             = _mm_setzero_ps();
 765             fjy0             = _mm_setzero_ps();
 766             fjz0             = _mm_setzero_ps();
 767             fjx1             = _mm_setzero_ps();
 768             fjy1             = _mm_setzero_ps();
 769             fjz1             = _mm_setzero_ps();
 770             fjx2             = _mm_setzero_ps();
 771             fjy2             = _mm_setzero_ps();
 772             fjz2             = _mm_setzero_ps();
 773
 774             /**************************
 775              * CALCULATE INTERACTIONS *
 776              **************************/
 777
 778             r00              = _mm_mul_ps(rsq00,rinv00);
 779             r00              = _mm_andnot_ps(dummy_mask,r00);
 780
 781             /* EWALD ELECTROSTATICS */
 782
 783             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 784             ewrt             = _mm_mul_ps(r00,ewtabscale);
 785             ewitab           = _mm_cvttps_epi32(ewrt);
 786             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 787             ewitab           = _mm_slli_epi32(ewitab,2);
 788             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 789             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 790             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 791             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 792             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 793             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 794             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 795             velec            = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
 796             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
 797
 798             /* Update potential sum for this i atom from the interaction with this j atom. */
 799             velec            = _mm_andnot_ps(dummy_mask,velec);
 800             velecsum         = _mm_add_ps(velecsum,velec);
 801
 802             fscal            = felec;
 803
 804             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 805
 806             /* Calculate temporary vectorial force */
 807             tx               = _mm_mul_ps(fscal,dx00);
 808             ty               = _mm_mul_ps(fscal,dy00);
 809             tz               = _mm_mul_ps(fscal,dz00);
 810
 811             /* Update vectorial force */
 812             fix0             = _mm_add_ps(fix0,tx);
 813             fiy0             = _mm_add_ps(fiy0,ty);
 814             fiz0             = _mm_add_ps(fiz0,tz);
 815
 816             fjx0             = _mm_add_ps(fjx0,tx);
 817             fjy0             = _mm_add_ps(fjy0,ty);
 818             fjz0             = _mm_add_ps(fjz0,tz);
 819
 820             /**************************
 821              * CALCULATE INTERACTIONS *
 822              **************************/
 823
 824             r01              = _mm_mul_ps(rsq01,rinv01);
 825             r01              = _mm_andnot_ps(dummy_mask,r01);
 826
 827             /* EWALD ELECTROSTATICS */
 828
 829             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 830             ewrt             = _mm_mul_ps(r01,ewtabscale);
 831             ewitab           = _mm_cvttps_epi32(ewrt);
 832             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 833             ewitab           = _mm_slli_epi32(ewitab,2);
 834             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 835             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 836             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 837             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 838             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 839             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 840             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 841             velec            = _mm_mul_ps(qq01,_mm_sub_ps(rinv01,velec));
 842             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
 843
 844             /* Update potential sum for this i atom from the interaction with this j atom. */
 845             velec            = _mm_andnot_ps(dummy_mask,velec);
 846             velecsum         = _mm_add_ps(velecsum,velec);
 847
 848             fscal            = felec;
 849
 850             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 851
 852             /* Calculate temporary vectorial force */
 853             tx               = _mm_mul_ps(fscal,dx01);
 854             ty               = _mm_mul_ps(fscal,dy01);
 855             tz               = _mm_mul_ps(fscal,dz01);
 856
 857             /* Update vectorial force */
 858             fix0             = _mm_add_ps(fix0,tx);
 859             fiy0             = _mm_add_ps(fiy0,ty);
 860             fiz0             = _mm_add_ps(fiz0,tz);
 861
 862             fjx1             = _mm_add_ps(fjx1,tx);
 863             fjy1             = _mm_add_ps(fjy1,ty);
 864             fjz1             = _mm_add_ps(fjz1,tz);
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             r02              = _mm_mul_ps(rsq02,rinv02);
 871             r02              = _mm_andnot_ps(dummy_mask,r02);
 872
 873             /* EWALD ELECTROSTATICS */
 874
 875             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 876             ewrt             = _mm_mul_ps(r02,ewtabscale);
 877             ewitab           = _mm_cvttps_epi32(ewrt);
 878             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 879             ewitab           = _mm_slli_epi32(ewitab,2);
 880             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 881             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 882             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 883             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 884             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 885             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 886             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 887             velec            = _mm_mul_ps(qq02,_mm_sub_ps(rinv02,velec));
 888             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
 889
 890             /* Update potential sum for this i atom from the interaction with this j atom. */
 891             velec            = _mm_andnot_ps(dummy_mask,velec);
 892             velecsum         = _mm_add_ps(velecsum,velec);
 893
 894             fscal            = felec;
 895
 896             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 897
 898             /* Calculate temporary vectorial force */
 899             tx               = _mm_mul_ps(fscal,dx02);
 900             ty               = _mm_mul_ps(fscal,dy02);
 901             tz               = _mm_mul_ps(fscal,dz02);
 902
 903             /* Update vectorial force */
 904             fix0             = _mm_add_ps(fix0,tx);
 905             fiy0             = _mm_add_ps(fiy0,ty);
 906             fiz0             = _mm_add_ps(fiz0,tz);
 907
 908             fjx2             = _mm_add_ps(fjx2,tx);
 909             fjy2             = _mm_add_ps(fjy2,ty);
 910             fjz2             = _mm_add_ps(fjz2,tz);
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             r10              = _mm_mul_ps(rsq10,rinv10);
 917             r10              = _mm_andnot_ps(dummy_mask,r10);
 918
 919             /* EWALD ELECTROSTATICS */
 920
 921             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 922             ewrt             = _mm_mul_ps(r10,ewtabscale);
 923             ewitab           = _mm_cvttps_epi32(ewrt);
 924             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 925             ewitab           = _mm_slli_epi32(ewitab,2);
 926             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 927             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 928             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 929             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 930             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 931             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 932             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 933             velec            = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
 934             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
 935
 936             /* Update potential sum for this i atom from the interaction with this j atom. */
 937             velec            = _mm_andnot_ps(dummy_mask,velec);
 938             velecsum         = _mm_add_ps(velecsum,velec);
 939
 940             fscal            = felec;
 941
 942             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 943
 944             /* Calculate temporary vectorial force */
 945             tx               = _mm_mul_ps(fscal,dx10);
 946             ty               = _mm_mul_ps(fscal,dy10);
 947             tz               = _mm_mul_ps(fscal,dz10);
 948
 949             /* Update vectorial force */
 950             fix1             = _mm_add_ps(fix1,tx);
 951             fiy1             = _mm_add_ps(fiy1,ty);
 952             fiz1             = _mm_add_ps(fiz1,tz);
 953
 954             fjx0             = _mm_add_ps(fjx0,tx);
 955             fjy0             = _mm_add_ps(fjy0,ty);
 956             fjz0             = _mm_add_ps(fjz0,tz);
 957
 958             /**************************
 959              * CALCULATE INTERACTIONS *
 960              **************************/
 961
 962             r11              = _mm_mul_ps(rsq11,rinv11);
 963             r11              = _mm_andnot_ps(dummy_mask,r11);
 964
 965             /* EWALD ELECTROSTATICS */
 966
 967             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 968             ewrt             = _mm_mul_ps(r11,ewtabscale);
 969             ewitab           = _mm_cvttps_epi32(ewrt);
 970             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
 971             ewitab           = _mm_slli_epi32(ewitab,2);
 972             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 973             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 974             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
 975             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
 976             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
 977             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
 978             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
 979             velec            = _mm_mul_ps(qq11,_mm_sub_ps(rinv11,velec));
 980             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
 981
 982             /* Update potential sum for this i atom from the interaction with this j atom. */
 983             velec            = _mm_andnot_ps(dummy_mask,velec);
 984             velecsum         = _mm_add_ps(velecsum,velec);
 985
 986             fscal            = felec;
 987
 988             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 989
 990             /* Calculate temporary vectorial force */
 991             tx               = _mm_mul_ps(fscal,dx11);
 992             ty               = _mm_mul_ps(fscal,dy11);
 993             tz               = _mm_mul_ps(fscal,dz11);
 994
 995             /* Update vectorial force */
 996             fix1             = _mm_add_ps(fix1,tx);
 997             fiy1             = _mm_add_ps(fiy1,ty);
 998             fiz1             = _mm_add_ps(fiz1,tz);
 999
1000             fjx1             = _mm_add_ps(fjx1,tx);
1001             fjy1             = _mm_add_ps(fjy1,ty);
1002             fjz1             = _mm_add_ps(fjz1,tz);
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             r12              = _mm_mul_ps(rsq12,rinv12);
1009             r12              = _mm_andnot_ps(dummy_mask,r12);
1010
1011             /* EWALD ELECTROSTATICS */
1012
1013             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1014             ewrt             = _mm_mul_ps(r12,ewtabscale);
1015             ewitab           = _mm_cvttps_epi32(ewrt);
1016             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1017             ewitab           = _mm_slli_epi32(ewitab,2);
1018             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1019             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1020             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1021             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1022             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1023             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1024             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1025             velec            = _mm_mul_ps(qq12,_mm_sub_ps(rinv12,velec));
1026             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1027
1028             /* Update potential sum for this i atom from the interaction with this j atom. */
1029             velec            = _mm_andnot_ps(dummy_mask,velec);
1030             velecsum         = _mm_add_ps(velecsum,velec);
1031
1032             fscal            = felec;
1033
1034             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1035
1036             /* Calculate temporary vectorial force */
1037             tx               = _mm_mul_ps(fscal,dx12);
1038             ty               = _mm_mul_ps(fscal,dy12);
1039             tz               = _mm_mul_ps(fscal,dz12);
1040
1041             /* Update vectorial force */
1042             fix1             = _mm_add_ps(fix1,tx);
1043             fiy1             = _mm_add_ps(fiy1,ty);
1044             fiz1             = _mm_add_ps(fiz1,tz);
1045
1046             fjx2             = _mm_add_ps(fjx2,tx);
1047             fjy2             = _mm_add_ps(fjy2,ty);
1048             fjz2             = _mm_add_ps(fjz2,tz);
1049
1050             /**************************
1051              * CALCULATE INTERACTIONS *
1052              **************************/
1053
1054             r20              = _mm_mul_ps(rsq20,rinv20);
1055             r20              = _mm_andnot_ps(dummy_mask,r20);
1056
1057             /* EWALD ELECTROSTATICS */
1058
1059             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1060             ewrt             = _mm_mul_ps(r20,ewtabscale);
1061             ewitab           = _mm_cvttps_epi32(ewrt);
1062             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1063             ewitab           = _mm_slli_epi32(ewitab,2);
1064             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1065             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1066             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1067             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1068             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1069             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1070             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1071             velec            = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
1072             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1073
1074             /* Update potential sum for this i atom from the interaction with this j atom. */
1075             velec            = _mm_andnot_ps(dummy_mask,velec);
1076             velecsum         = _mm_add_ps(velecsum,velec);
1077
1078             fscal            = felec;
1079
1080             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1081
1082             /* Calculate temporary vectorial force */
1083             tx               = _mm_mul_ps(fscal,dx20);
1084             ty               = _mm_mul_ps(fscal,dy20);
1085             tz               = _mm_mul_ps(fscal,dz20);
1086
1087             /* Update vectorial force */
1088             fix2             = _mm_add_ps(fix2,tx);
1089             fiy2             = _mm_add_ps(fiy2,ty);
1090             fiz2             = _mm_add_ps(fiz2,tz);
1091
1092             fjx0             = _mm_add_ps(fjx0,tx);
1093             fjy0             = _mm_add_ps(fjy0,ty);
1094             fjz0             = _mm_add_ps(fjz0,tz);
1095
1096             /**************************
1097              * CALCULATE INTERACTIONS *
1098              **************************/
1099
1100             r21              = _mm_mul_ps(rsq21,rinv21);
1101             r21              = _mm_andnot_ps(dummy_mask,r21);
1102
1103             /* EWALD ELECTROSTATICS */
1104
1105             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1106             ewrt             = _mm_mul_ps(r21,ewtabscale);
1107             ewitab           = _mm_cvttps_epi32(ewrt);
1108             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1109             ewitab           = _mm_slli_epi32(ewitab,2);
1110             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1111             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1112             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1113             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1114             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1115             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1116             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1117             velec            = _mm_mul_ps(qq21,_mm_sub_ps(rinv21,velec));
1118             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1119
1120             /* Update potential sum for this i atom from the interaction with this j atom. */
1121             velec            = _mm_andnot_ps(dummy_mask,velec);
1122             velecsum         = _mm_add_ps(velecsum,velec);
1123
1124             fscal            = felec;
1125
1126             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1127
1128             /* Calculate temporary vectorial force */
1129             tx               = _mm_mul_ps(fscal,dx21);
1130             ty               = _mm_mul_ps(fscal,dy21);
1131             tz               = _mm_mul_ps(fscal,dz21);
1132
1133             /* Update vectorial force */
1134             fix2             = _mm_add_ps(fix2,tx);
1135             fiy2             = _mm_add_ps(fiy2,ty);
1136             fiz2             = _mm_add_ps(fiz2,tz);
1137
1138             fjx1             = _mm_add_ps(fjx1,tx);
1139             fjy1             = _mm_add_ps(fjy1,ty);
1140             fjz1             = _mm_add_ps(fjz1,tz);
1141
1142             /**************************
1143              * CALCULATE INTERACTIONS *
1144              **************************/
1145
1146             r22              = _mm_mul_ps(rsq22,rinv22);
1147             r22              = _mm_andnot_ps(dummy_mask,r22);
1148
1149             /* EWALD ELECTROSTATICS */
1150
1151             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1152             ewrt             = _mm_mul_ps(r22,ewtabscale);
1153             ewitab           = _mm_cvttps_epi32(ewrt);
1154             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1155             ewitab           = _mm_slli_epi32(ewitab,2);
1156             ewtabF           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1157             ewtabD           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1158             ewtabV           = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
1159             ewtabFn          = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
1160             _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
1161             felec            = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
1162             velec            = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
1163             velec            = _mm_mul_ps(qq22,_mm_sub_ps(rinv22,velec));
1164             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1165
1166             /* Update potential sum for this i atom from the interaction with this j atom. */
1167             velec            = _mm_andnot_ps(dummy_mask,velec);
1168             velecsum         = _mm_add_ps(velecsum,velec);
1169
1170             fscal            = felec;
1171
1172             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1173
1174             /* Calculate temporary vectorial force */
1175             tx               = _mm_mul_ps(fscal,dx22);
1176             ty               = _mm_mul_ps(fscal,dy22);
1177             tz               = _mm_mul_ps(fscal,dz22);
1178
1179             /* Update vectorial force */
1180             fix2             = _mm_add_ps(fix2,tx);
1181             fiy2             = _mm_add_ps(fiy2,ty);
1182             fiz2             = _mm_add_ps(fiz2,tz);
1183
1184             fjx2             = _mm_add_ps(fjx2,tx);
1185             fjy2             = _mm_add_ps(fjy2,ty);
1186             fjz2             = _mm_add_ps(fjz2,tz);
1187
1188             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1189             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1190             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1191             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1192
1193             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1194                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1195
1196             /* Inner loop uses 378 flops */
1197         }
1198
1199         /* End of innermost loop */
1200
1201         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1202                                               f+i_coord_offset,fshift+i_shift_offset);
1203
1204         ggid                        = gid[iidx];
1205         /* Update potential energies */
1206         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1207
1208         /* Increment number of inner iterations */
1209         inneriter                  += j_index_end - j_index_start;
1210
1211         /* Outer loop uses 19 flops */
1212     }
1213
1214     /* Increment number of outer iterations */
1215     outeriter        += nri;
1216
1217     /* Update outer/inner flops */
1218
1219     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*378);
1220 }
1221 /*
1222  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomW3W3_F_sse4_1_single
1223  * Electrostatics interaction: Ewald
1224  * VdW interaction:            None
1225  * Geometry:                   Water3-Water3
1226  * Calculate force/pot:        Force
1227  */
1228 void
1229 nb_kernel_ElecEw_VdwNone_GeomW3W3_F_sse4_1_single
1230                     (t_nblist                    * gmx_restrict       nlist,
1231                      rvec                        * gmx_restrict          xx,
1232                      rvec                        * gmx_restrict          ff,
1233                      t_forcerec                  * gmx_restrict          fr,
1234                      t_mdatoms                   * gmx_restrict     mdatoms,
1235                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1236                      t_nrnb                      * gmx_restrict        nrnb)
1237 {
1238     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1239      * just 0 for non-waters.
1240      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1241      * jnr indices corresponding to data put in the four positions in the SIMD register.
1242      */
1243     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1244     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1245     int              jnrA,jnrB,jnrC,jnrD;
1246     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1247     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1248     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1249     real             rcutoff_scalar;
1250     real             *shiftvec,*fshift,*x,*f;
1251     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1252     real             scratch[4*DIM];
1253     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1254     int              vdwioffset0;
1255     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1256     int              vdwioffset1;
1257     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1258     int              vdwioffset2;
1259     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1260     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1261     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1262     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1263     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1264     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1265     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1266     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1267     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1268     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1269     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1270     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1271     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1272     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1273     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1274     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1275     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1276     real             *charge;
1277     __m128i          ewitab;
1278     __m128           ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1279     real             *ewtab;
1280     __m128           dummy_mask,cutoff_mask;
1281     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1282     __m128           one     = _mm_set1_ps(1.0);
1283     __m128           two     = _mm_set1_ps(2.0);
1284     x                = xx[0];
1285     f                = ff[0];
1286
1287     nri              = nlist->nri;
1288     iinr             = nlist->iinr;
1289     jindex           = nlist->jindex;
1290     jjnr             = nlist->jjnr;
1291     shiftidx         = nlist->shift;
1292     gid              = nlist->gid;
1293     shiftvec         = fr->shift_vec[0];
1294     fshift           = fr->fshift[0];
1295     facel            = _mm_set1_ps(fr->epsfac);
1296     charge           = mdatoms->chargeA;
1297
1298     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1299     ewtab            = fr->ic->tabq_coul_F;
1300     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1301     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1302
1303     /* Setup water-specific parameters */
1304     inr              = nlist->iinr[0];
1305     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1306     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1307     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1308
1309     jq0              = _mm_set1_ps(charge[inr+0]);
1310     jq1              = _mm_set1_ps(charge[inr+1]);
1311     jq2              = _mm_set1_ps(charge[inr+2]);
1312     qq00             = _mm_mul_ps(iq0,jq0);
1313     qq01             = _mm_mul_ps(iq0,jq1);
1314     qq02             = _mm_mul_ps(iq0,jq2);
1315     qq10             = _mm_mul_ps(iq1,jq0);
1316     qq11             = _mm_mul_ps(iq1,jq1);
1317     qq12             = _mm_mul_ps(iq1,jq2);
1318     qq20             = _mm_mul_ps(iq2,jq0);
1319     qq21             = _mm_mul_ps(iq2,jq1);
1320     qq22             = _mm_mul_ps(iq2,jq2);
1321
1322     /* Avoid stupid compiler warnings */
1323     jnrA = jnrB = jnrC = jnrD = 0;
1324     j_coord_offsetA = 0;
1325     j_coord_offsetB = 0;
1326     j_coord_offsetC = 0;
1327     j_coord_offsetD = 0;
1328
1329     outeriter        = 0;
1330     inneriter        = 0;
1331
1332     for(iidx=0;iidx<4*DIM;iidx++)
1333     {
1334         scratch[iidx] = 0.0;
1335     }
1336
1337     /* Start outer loop over neighborlists */
1338     for(iidx=0; iidx<nri; iidx++)
1339     {
1340         /* Load shift vector for this list */
1341         i_shift_offset   = DIM*shiftidx[iidx];
1342
1343         /* Load limits for loop over neighbors */
1344         j_index_start    = jindex[iidx];
1345         j_index_end      = jindex[iidx+1];
1346
1347         /* Get outer coordinate index */
1348         inr              = iinr[iidx];
1349         i_coord_offset   = DIM*inr;
1350
1351         /* Load i particle coords and add shift vector */
1352         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1353                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1354
1355         fix0             = _mm_setzero_ps();
1356         fiy0             = _mm_setzero_ps();
1357         fiz0             = _mm_setzero_ps();
1358         fix1             = _mm_setzero_ps();
1359         fiy1             = _mm_setzero_ps();
1360         fiz1             = _mm_setzero_ps();
1361         fix2             = _mm_setzero_ps();
1362         fiy2             = _mm_setzero_ps();
1363         fiz2             = _mm_setzero_ps();
1364
1365         /* Start inner kernel loop */
1366         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1367         {
1368
1369             /* Get j neighbor index, and coordinate index */
1370             jnrA             = jjnr[jidx];
1371             jnrB             = jjnr[jidx+1];
1372             jnrC             = jjnr[jidx+2];
1373             jnrD             = jjnr[jidx+3];
1374             j_coord_offsetA  = DIM*jnrA;
1375             j_coord_offsetB  = DIM*jnrB;
1376             j_coord_offsetC  = DIM*jnrC;
1377             j_coord_offsetD  = DIM*jnrD;
1378
1379             /* load j atom coordinates */
1380             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1381                                               x+j_coord_offsetC,x+j_coord_offsetD,
1382                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1383
1384             /* Calculate displacement vector */
1385             dx00             = _mm_sub_ps(ix0,jx0);
1386             dy00             = _mm_sub_ps(iy0,jy0);
1387             dz00             = _mm_sub_ps(iz0,jz0);
1388             dx01             = _mm_sub_ps(ix0,jx1);
1389             dy01             = _mm_sub_ps(iy0,jy1);
1390             dz01             = _mm_sub_ps(iz0,jz1);
1391             dx02             = _mm_sub_ps(ix0,jx2);
1392             dy02             = _mm_sub_ps(iy0,jy2);
1393             dz02             = _mm_sub_ps(iz0,jz2);
1394             dx10             = _mm_sub_ps(ix1,jx0);
1395             dy10             = _mm_sub_ps(iy1,jy0);
1396             dz10             = _mm_sub_ps(iz1,jz0);
1397             dx11             = _mm_sub_ps(ix1,jx1);
1398             dy11             = _mm_sub_ps(iy1,jy1);
1399             dz11             = _mm_sub_ps(iz1,jz1);
1400             dx12             = _mm_sub_ps(ix1,jx2);
1401             dy12             = _mm_sub_ps(iy1,jy2);
1402             dz12             = _mm_sub_ps(iz1,jz2);
1403             dx20             = _mm_sub_ps(ix2,jx0);
1404             dy20             = _mm_sub_ps(iy2,jy0);
1405             dz20             = _mm_sub_ps(iz2,jz0);
1406             dx21             = _mm_sub_ps(ix2,jx1);
1407             dy21             = _mm_sub_ps(iy2,jy1);
1408             dz21             = _mm_sub_ps(iz2,jz1);
1409             dx22             = _mm_sub_ps(ix2,jx2);
1410             dy22             = _mm_sub_ps(iy2,jy2);
1411             dz22             = _mm_sub_ps(iz2,jz2);
1412
1413             /* Calculate squared distance and things based on it */
1414             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1415             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1416             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1417             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1418             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1419             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1420             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1421             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1422             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1423
1424             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1425             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1426             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1427             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1428             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1429             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1430             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1431             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1432             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1433
1434             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1435             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1436             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1437             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1438             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1439             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1440             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1441             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1442             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1443
1444             fjx0             = _mm_setzero_ps();
1445             fjy0             = _mm_setzero_ps();
1446             fjz0             = _mm_setzero_ps();
1447             fjx1             = _mm_setzero_ps();
1448             fjy1             = _mm_setzero_ps();
1449             fjz1             = _mm_setzero_ps();
1450             fjx2             = _mm_setzero_ps();
1451             fjy2             = _mm_setzero_ps();
1452             fjz2             = _mm_setzero_ps();
1453
1454             /**************************
1455              * CALCULATE INTERACTIONS *
1456              **************************/
1457
1458             r00              = _mm_mul_ps(rsq00,rinv00);
1459
1460             /* EWALD ELECTROSTATICS */
1461
1462             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1463             ewrt             = _mm_mul_ps(r00,ewtabscale);
1464             ewitab           = _mm_cvttps_epi32(ewrt);
1465             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1466             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1467                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1468                                          &ewtabF,&ewtabFn);
1469             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1470             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1471
1472             fscal            = felec;
1473
1474             /* Calculate temporary vectorial force */
1475             tx               = _mm_mul_ps(fscal,dx00);
1476             ty               = _mm_mul_ps(fscal,dy00);
1477             tz               = _mm_mul_ps(fscal,dz00);
1478
1479             /* Update vectorial force */
1480             fix0             = _mm_add_ps(fix0,tx);
1481             fiy0             = _mm_add_ps(fiy0,ty);
1482             fiz0             = _mm_add_ps(fiz0,tz);
1483
1484             fjx0             = _mm_add_ps(fjx0,tx);
1485             fjy0             = _mm_add_ps(fjy0,ty);
1486             fjz0             = _mm_add_ps(fjz0,tz);
1487
1488             /**************************
1489              * CALCULATE INTERACTIONS *
1490              **************************/
1491
1492             r01              = _mm_mul_ps(rsq01,rinv01);
1493
1494             /* EWALD ELECTROSTATICS */
1495
1496             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1497             ewrt             = _mm_mul_ps(r01,ewtabscale);
1498             ewitab           = _mm_cvttps_epi32(ewrt);
1499             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1500             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1501                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1502                                          &ewtabF,&ewtabFn);
1503             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1504             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1505
1506             fscal            = felec;
1507
1508             /* Calculate temporary vectorial force */
1509             tx               = _mm_mul_ps(fscal,dx01);
1510             ty               = _mm_mul_ps(fscal,dy01);
1511             tz               = _mm_mul_ps(fscal,dz01);
1512
1513             /* Update vectorial force */
1514             fix0             = _mm_add_ps(fix0,tx);
1515             fiy0             = _mm_add_ps(fiy0,ty);
1516             fiz0             = _mm_add_ps(fiz0,tz);
1517
1518             fjx1             = _mm_add_ps(fjx1,tx);
1519             fjy1             = _mm_add_ps(fjy1,ty);
1520             fjz1             = _mm_add_ps(fjz1,tz);
1521
1522             /**************************
1523              * CALCULATE INTERACTIONS *
1524              **************************/
1525
1526             r02              = _mm_mul_ps(rsq02,rinv02);
1527
1528             /* EWALD ELECTROSTATICS */
1529
1530             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1531             ewrt             = _mm_mul_ps(r02,ewtabscale);
1532             ewitab           = _mm_cvttps_epi32(ewrt);
1533             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1534             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1535                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1536                                          &ewtabF,&ewtabFn);
1537             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1538             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1539
1540             fscal            = felec;
1541
1542             /* Calculate temporary vectorial force */
1543             tx               = _mm_mul_ps(fscal,dx02);
1544             ty               = _mm_mul_ps(fscal,dy02);
1545             tz               = _mm_mul_ps(fscal,dz02);
1546
1547             /* Update vectorial force */
1548             fix0             = _mm_add_ps(fix0,tx);
1549             fiy0             = _mm_add_ps(fiy0,ty);
1550             fiz0             = _mm_add_ps(fiz0,tz);
1551
1552             fjx2             = _mm_add_ps(fjx2,tx);
1553             fjy2             = _mm_add_ps(fjy2,ty);
1554             fjz2             = _mm_add_ps(fjz2,tz);
1555
1556             /**************************
1557              * CALCULATE INTERACTIONS *
1558              **************************/
1559
1560             r10              = _mm_mul_ps(rsq10,rinv10);
1561
1562             /* EWALD ELECTROSTATICS */
1563
1564             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1565             ewrt             = _mm_mul_ps(r10,ewtabscale);
1566             ewitab           = _mm_cvttps_epi32(ewrt);
1567             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1568             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1569                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1570                                          &ewtabF,&ewtabFn);
1571             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1572             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1573
1574             fscal            = felec;
1575
1576             /* Calculate temporary vectorial force */
1577             tx               = _mm_mul_ps(fscal,dx10);
1578             ty               = _mm_mul_ps(fscal,dy10);
1579             tz               = _mm_mul_ps(fscal,dz10);
1580
1581             /* Update vectorial force */
1582             fix1             = _mm_add_ps(fix1,tx);
1583             fiy1             = _mm_add_ps(fiy1,ty);
1584             fiz1             = _mm_add_ps(fiz1,tz);
1585
1586             fjx0             = _mm_add_ps(fjx0,tx);
1587             fjy0             = _mm_add_ps(fjy0,ty);
1588             fjz0             = _mm_add_ps(fjz0,tz);
1589
1590             /**************************
1591              * CALCULATE INTERACTIONS *
1592              **************************/
1593
1594             r11              = _mm_mul_ps(rsq11,rinv11);
1595
1596             /* EWALD ELECTROSTATICS */
1597
1598             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1599             ewrt             = _mm_mul_ps(r11,ewtabscale);
1600             ewitab           = _mm_cvttps_epi32(ewrt);
1601             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1602             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1603                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1604                                          &ewtabF,&ewtabFn);
1605             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1606             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
1607
1608             fscal            = felec;
1609
1610             /* Calculate temporary vectorial force */
1611             tx               = _mm_mul_ps(fscal,dx11);
1612             ty               = _mm_mul_ps(fscal,dy11);
1613             tz               = _mm_mul_ps(fscal,dz11);
1614
1615             /* Update vectorial force */
1616             fix1             = _mm_add_ps(fix1,tx);
1617             fiy1             = _mm_add_ps(fiy1,ty);
1618             fiz1             = _mm_add_ps(fiz1,tz);
1619
1620             fjx1             = _mm_add_ps(fjx1,tx);
1621             fjy1             = _mm_add_ps(fjy1,ty);
1622             fjz1             = _mm_add_ps(fjz1,tz);
1623
1624             /**************************
1625              * CALCULATE INTERACTIONS *
1626              **************************/
1627
1628             r12              = _mm_mul_ps(rsq12,rinv12);
1629
1630             /* EWALD ELECTROSTATICS */
1631
1632             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1633             ewrt             = _mm_mul_ps(r12,ewtabscale);
1634             ewitab           = _mm_cvttps_epi32(ewrt);
1635             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1636             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1637                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1638                                          &ewtabF,&ewtabFn);
1639             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1640             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
1641
1642             fscal            = felec;
1643
1644             /* Calculate temporary vectorial force */
1645             tx               = _mm_mul_ps(fscal,dx12);
1646             ty               = _mm_mul_ps(fscal,dy12);
1647             tz               = _mm_mul_ps(fscal,dz12);
1648
1649             /* Update vectorial force */
1650             fix1             = _mm_add_ps(fix1,tx);
1651             fiy1             = _mm_add_ps(fiy1,ty);
1652             fiz1             = _mm_add_ps(fiz1,tz);
1653
1654             fjx2             = _mm_add_ps(fjx2,tx);
1655             fjy2             = _mm_add_ps(fjy2,ty);
1656             fjz2             = _mm_add_ps(fjz2,tz);
1657
1658             /**************************
1659              * CALCULATE INTERACTIONS *
1660              **************************/
1661
1662             r20              = _mm_mul_ps(rsq20,rinv20);
1663
1664             /* EWALD ELECTROSTATICS */
1665
1666             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1667             ewrt             = _mm_mul_ps(r20,ewtabscale);
1668             ewitab           = _mm_cvttps_epi32(ewrt);
1669             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1670             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1671                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1672                                          &ewtabF,&ewtabFn);
1673             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1674             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1675
1676             fscal            = felec;
1677
1678             /* Calculate temporary vectorial force */
1679             tx               = _mm_mul_ps(fscal,dx20);
1680             ty               = _mm_mul_ps(fscal,dy20);
1681             tz               = _mm_mul_ps(fscal,dz20);
1682
1683             /* Update vectorial force */
1684             fix2             = _mm_add_ps(fix2,tx);
1685             fiy2             = _mm_add_ps(fiy2,ty);
1686             fiz2             = _mm_add_ps(fiz2,tz);
1687
1688             fjx0             = _mm_add_ps(fjx0,tx);
1689             fjy0             = _mm_add_ps(fjy0,ty);
1690             fjz0             = _mm_add_ps(fjz0,tz);
1691
1692             /**************************
1693              * CALCULATE INTERACTIONS *
1694              **************************/
1695
1696             r21              = _mm_mul_ps(rsq21,rinv21);
1697
1698             /* EWALD ELECTROSTATICS */
1699
1700             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1701             ewrt             = _mm_mul_ps(r21,ewtabscale);
1702             ewitab           = _mm_cvttps_epi32(ewrt);
1703             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1704             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1705                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1706                                          &ewtabF,&ewtabFn);
1707             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1708             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
1709
1710             fscal            = felec;
1711
1712             /* Calculate temporary vectorial force */
1713             tx               = _mm_mul_ps(fscal,dx21);
1714             ty               = _mm_mul_ps(fscal,dy21);
1715             tz               = _mm_mul_ps(fscal,dz21);
1716
1717             /* Update vectorial force */
1718             fix2             = _mm_add_ps(fix2,tx);
1719             fiy2             = _mm_add_ps(fiy2,ty);
1720             fiz2             = _mm_add_ps(fiz2,tz);
1721
1722             fjx1             = _mm_add_ps(fjx1,tx);
1723             fjy1             = _mm_add_ps(fjy1,ty);
1724             fjz1             = _mm_add_ps(fjz1,tz);
1725
1726             /**************************
1727              * CALCULATE INTERACTIONS *
1728              **************************/
1729
1730             r22              = _mm_mul_ps(rsq22,rinv22);
1731
1732             /* EWALD ELECTROSTATICS */
1733
1734             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1735             ewrt             = _mm_mul_ps(r22,ewtabscale);
1736             ewitab           = _mm_cvttps_epi32(ewrt);
1737             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1738             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1739                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1740                                          &ewtabF,&ewtabFn);
1741             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1742             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
1743
1744             fscal            = felec;
1745
1746             /* Calculate temporary vectorial force */
1747             tx               = _mm_mul_ps(fscal,dx22);
1748             ty               = _mm_mul_ps(fscal,dy22);
1749             tz               = _mm_mul_ps(fscal,dz22);
1750
1751             /* Update vectorial force */
1752             fix2             = _mm_add_ps(fix2,tx);
1753             fiy2             = _mm_add_ps(fiy2,ty);
1754             fiz2             = _mm_add_ps(fiz2,tz);
1755
1756             fjx2             = _mm_add_ps(fjx2,tx);
1757             fjy2             = _mm_add_ps(fjy2,ty);
1758             fjz2             = _mm_add_ps(fjz2,tz);
1759
1760             fjptrA             = f+j_coord_offsetA;
1761             fjptrB             = f+j_coord_offsetB;
1762             fjptrC             = f+j_coord_offsetC;
1763             fjptrD             = f+j_coord_offsetD;
1764
1765             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1766                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1767
1768             /* Inner loop uses 324 flops */
1769         }
1770
1771         if(jidx<j_index_end)
1772         {
1773
1774             /* Get j neighbor index, and coordinate index */
1775             jnrlistA         = jjnr[jidx];
1776             jnrlistB         = jjnr[jidx+1];
1777             jnrlistC         = jjnr[jidx+2];
1778             jnrlistD         = jjnr[jidx+3];
1779             /* Sign of each element will be negative for non-real atoms.
1780              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1781              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1782              */
1783             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1784             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1785             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1786             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1787             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1788             j_coord_offsetA  = DIM*jnrA;
1789             j_coord_offsetB  = DIM*jnrB;
1790             j_coord_offsetC  = DIM*jnrC;
1791             j_coord_offsetD  = DIM*jnrD;
1792
1793             /* load j atom coordinates */
1794             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1795                                               x+j_coord_offsetC,x+j_coord_offsetD,
1796                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1797
1798             /* Calculate displacement vector */
1799             dx00             = _mm_sub_ps(ix0,jx0);
1800             dy00             = _mm_sub_ps(iy0,jy0);
1801             dz00             = _mm_sub_ps(iz0,jz0);
1802             dx01             = _mm_sub_ps(ix0,jx1);
1803             dy01             = _mm_sub_ps(iy0,jy1);
1804             dz01             = _mm_sub_ps(iz0,jz1);
1805             dx02             = _mm_sub_ps(ix0,jx2);
1806             dy02             = _mm_sub_ps(iy0,jy2);
1807             dz02             = _mm_sub_ps(iz0,jz2);
1808             dx10             = _mm_sub_ps(ix1,jx0);
1809             dy10             = _mm_sub_ps(iy1,jy0);
1810             dz10             = _mm_sub_ps(iz1,jz0);
1811             dx11             = _mm_sub_ps(ix1,jx1);
1812             dy11             = _mm_sub_ps(iy1,jy1);
1813             dz11             = _mm_sub_ps(iz1,jz1);
1814             dx12             = _mm_sub_ps(ix1,jx2);
1815             dy12             = _mm_sub_ps(iy1,jy2);
1816             dz12             = _mm_sub_ps(iz1,jz2);
1817             dx20             = _mm_sub_ps(ix2,jx0);
1818             dy20             = _mm_sub_ps(iy2,jy0);
1819             dz20             = _mm_sub_ps(iz2,jz0);
1820             dx21             = _mm_sub_ps(ix2,jx1);
1821             dy21             = _mm_sub_ps(iy2,jy1);
1822             dz21             = _mm_sub_ps(iz2,jz1);
1823             dx22             = _mm_sub_ps(ix2,jx2);
1824             dy22             = _mm_sub_ps(iy2,jy2);
1825             dz22             = _mm_sub_ps(iz2,jz2);
1826
1827             /* Calculate squared distance and things based on it */
1828             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1829             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1830             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1831             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1832             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1833             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1834             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1835             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1836             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1837
1838             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1839             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1840             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1841             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1842             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1843             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1844             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1845             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1846             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1847
1848             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1849             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1850             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1851             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1852             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1853             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1854             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1855             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1856             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1857
1858             fjx0             = _mm_setzero_ps();
1859             fjy0             = _mm_setzero_ps();
1860             fjz0             = _mm_setzero_ps();
1861             fjx1             = _mm_setzero_ps();
1862             fjy1             = _mm_setzero_ps();
1863             fjz1             = _mm_setzero_ps();
1864             fjx2             = _mm_setzero_ps();
1865             fjy2             = _mm_setzero_ps();
1866             fjz2             = _mm_setzero_ps();
1867
1868             /**************************
1869              * CALCULATE INTERACTIONS *
1870              **************************/
1871
1872             r00              = _mm_mul_ps(rsq00,rinv00);
1873             r00              = _mm_andnot_ps(dummy_mask,r00);
1874
1875             /* EWALD ELECTROSTATICS */
1876
1877             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1878             ewrt             = _mm_mul_ps(r00,ewtabscale);
1879             ewitab           = _mm_cvttps_epi32(ewrt);
1880             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1881             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1882                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1883                                          &ewtabF,&ewtabFn);
1884             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1885             felec            = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1886
1887             fscal            = felec;
1888
1889             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1890
1891             /* Calculate temporary vectorial force */
1892             tx               = _mm_mul_ps(fscal,dx00);
1893             ty               = _mm_mul_ps(fscal,dy00);
1894             tz               = _mm_mul_ps(fscal,dz00);
1895
1896             /* Update vectorial force */
1897             fix0             = _mm_add_ps(fix0,tx);
1898             fiy0             = _mm_add_ps(fiy0,ty);
1899             fiz0             = _mm_add_ps(fiz0,tz);
1900
1901             fjx0             = _mm_add_ps(fjx0,tx);
1902             fjy0             = _mm_add_ps(fjy0,ty);
1903             fjz0             = _mm_add_ps(fjz0,tz);
1904
1905             /**************************
1906              * CALCULATE INTERACTIONS *
1907              **************************/
1908
1909             r01              = _mm_mul_ps(rsq01,rinv01);
1910             r01              = _mm_andnot_ps(dummy_mask,r01);
1911
1912             /* EWALD ELECTROSTATICS */
1913
1914             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1915             ewrt             = _mm_mul_ps(r01,ewtabscale);
1916             ewitab           = _mm_cvttps_epi32(ewrt);
1917             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1918             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1919                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1920                                          &ewtabF,&ewtabFn);
1921             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1922             felec            = _mm_mul_ps(_mm_mul_ps(qq01,rinv01),_mm_sub_ps(rinvsq01,felec));
1923
1924             fscal            = felec;
1925
1926             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1927
1928             /* Calculate temporary vectorial force */
1929             tx               = _mm_mul_ps(fscal,dx01);
1930             ty               = _mm_mul_ps(fscal,dy01);
1931             tz               = _mm_mul_ps(fscal,dz01);
1932
1933             /* Update vectorial force */
1934             fix0             = _mm_add_ps(fix0,tx);
1935             fiy0             = _mm_add_ps(fiy0,ty);
1936             fiz0             = _mm_add_ps(fiz0,tz);
1937
1938             fjx1             = _mm_add_ps(fjx1,tx);
1939             fjy1             = _mm_add_ps(fjy1,ty);
1940             fjz1             = _mm_add_ps(fjz1,tz);
1941
1942             /**************************
1943              * CALCULATE INTERACTIONS *
1944              **************************/
1945
1946             r02              = _mm_mul_ps(rsq02,rinv02);
1947             r02              = _mm_andnot_ps(dummy_mask,r02);
1948
1949             /* EWALD ELECTROSTATICS */
1950
1951             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1952             ewrt             = _mm_mul_ps(r02,ewtabscale);
1953             ewitab           = _mm_cvttps_epi32(ewrt);
1954             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1955             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1956                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1957                                          &ewtabF,&ewtabFn);
1958             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1959             felec            = _mm_mul_ps(_mm_mul_ps(qq02,rinv02),_mm_sub_ps(rinvsq02,felec));
1960
1961             fscal            = felec;
1962
1963             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1964
1965             /* Calculate temporary vectorial force */
1966             tx               = _mm_mul_ps(fscal,dx02);
1967             ty               = _mm_mul_ps(fscal,dy02);
1968             tz               = _mm_mul_ps(fscal,dz02);
1969
1970             /* Update vectorial force */
1971             fix0             = _mm_add_ps(fix0,tx);
1972             fiy0             = _mm_add_ps(fiy0,ty);
1973             fiz0             = _mm_add_ps(fiz0,tz);
1974
1975             fjx2             = _mm_add_ps(fjx2,tx);
1976             fjy2             = _mm_add_ps(fjy2,ty);
1977             fjz2             = _mm_add_ps(fjz2,tz);
1978
1979             /**************************
1980              * CALCULATE INTERACTIONS *
1981              **************************/
1982
1983             r10              = _mm_mul_ps(rsq10,rinv10);
1984             r10              = _mm_andnot_ps(dummy_mask,r10);
1985
1986             /* EWALD ELECTROSTATICS */
1987
1988             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1989             ewrt             = _mm_mul_ps(r10,ewtabscale);
1990             ewitab           = _mm_cvttps_epi32(ewrt);
1991             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1992             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1993                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1994                                          &ewtabF,&ewtabFn);
1995             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1996             felec            = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1997
1998             fscal            = felec;
1999
2000             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2001
2002             /* Calculate temporary vectorial force */
2003             tx               = _mm_mul_ps(fscal,dx10);
2004             ty               = _mm_mul_ps(fscal,dy10);
2005             tz               = _mm_mul_ps(fscal,dz10);
2006
2007             /* Update vectorial force */
2008             fix1             = _mm_add_ps(fix1,tx);
2009             fiy1             = _mm_add_ps(fiy1,ty);
2010             fiz1             = _mm_add_ps(fiz1,tz);
2011
2012             fjx0             = _mm_add_ps(fjx0,tx);
2013             fjy0             = _mm_add_ps(fjy0,ty);
2014             fjz0             = _mm_add_ps(fjz0,tz);
2015
2016             /**************************
2017              * CALCULATE INTERACTIONS *
2018              **************************/
2019
2020             r11              = _mm_mul_ps(rsq11,rinv11);
2021             r11              = _mm_andnot_ps(dummy_mask,r11);
2022
2023             /* EWALD ELECTROSTATICS */
2024
2025             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2026             ewrt             = _mm_mul_ps(r11,ewtabscale);
2027             ewitab           = _mm_cvttps_epi32(ewrt);
2028             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2029             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2030                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2031                                          &ewtabF,&ewtabFn);
2032             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2033             felec            = _mm_mul_ps(_mm_mul_ps(qq11,rinv11),_mm_sub_ps(rinvsq11,felec));
2034
2035             fscal            = felec;
2036
2037             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2038
2039             /* Calculate temporary vectorial force */
2040             tx               = _mm_mul_ps(fscal,dx11);
2041             ty               = _mm_mul_ps(fscal,dy11);
2042             tz               = _mm_mul_ps(fscal,dz11);
2043
2044             /* Update vectorial force */
2045             fix1             = _mm_add_ps(fix1,tx);
2046             fiy1             = _mm_add_ps(fiy1,ty);
2047             fiz1             = _mm_add_ps(fiz1,tz);
2048
2049             fjx1             = _mm_add_ps(fjx1,tx);
2050             fjy1             = _mm_add_ps(fjy1,ty);
2051             fjz1             = _mm_add_ps(fjz1,tz);
2052
2053             /**************************
2054              * CALCULATE INTERACTIONS *
2055              **************************/
2056
2057             r12              = _mm_mul_ps(rsq12,rinv12);
2058             r12              = _mm_andnot_ps(dummy_mask,r12);
2059
2060             /* EWALD ELECTROSTATICS */
2061
2062             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2063             ewrt             = _mm_mul_ps(r12,ewtabscale);
2064             ewitab           = _mm_cvttps_epi32(ewrt);
2065             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2066             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2067                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2068                                          &ewtabF,&ewtabFn);
2069             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2070             felec            = _mm_mul_ps(_mm_mul_ps(qq12,rinv12),_mm_sub_ps(rinvsq12,felec));
2071
2072             fscal            = felec;
2073
2074             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2075
2076             /* Calculate temporary vectorial force */
2077             tx               = _mm_mul_ps(fscal,dx12);
2078             ty               = _mm_mul_ps(fscal,dy12);
2079             tz               = _mm_mul_ps(fscal,dz12);
2080
2081             /* Update vectorial force */
2082             fix1             = _mm_add_ps(fix1,tx);
2083             fiy1             = _mm_add_ps(fiy1,ty);
2084             fiz1             = _mm_add_ps(fiz1,tz);
2085
2086             fjx2             = _mm_add_ps(fjx2,tx);
2087             fjy2             = _mm_add_ps(fjy2,ty);
2088             fjz2             = _mm_add_ps(fjz2,tz);
2089
2090             /**************************
2091              * CALCULATE INTERACTIONS *
2092              **************************/
2093
2094             r20              = _mm_mul_ps(rsq20,rinv20);
2095             r20              = _mm_andnot_ps(dummy_mask,r20);
2096
2097             /* EWALD ELECTROSTATICS */
2098
2099             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2100             ewrt             = _mm_mul_ps(r20,ewtabscale);
2101             ewitab           = _mm_cvttps_epi32(ewrt);
2102             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2103             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2104                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2105                                          &ewtabF,&ewtabFn);
2106             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2107             felec            = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
2108
2109             fscal            = felec;
2110
2111             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2112
2113             /* Calculate temporary vectorial force */
2114             tx               = _mm_mul_ps(fscal,dx20);
2115             ty               = _mm_mul_ps(fscal,dy20);
2116             tz               = _mm_mul_ps(fscal,dz20);
2117
2118             /* Update vectorial force */
2119             fix2             = _mm_add_ps(fix2,tx);
2120             fiy2             = _mm_add_ps(fiy2,ty);
2121             fiz2             = _mm_add_ps(fiz2,tz);
2122
2123             fjx0             = _mm_add_ps(fjx0,tx);
2124             fjy0             = _mm_add_ps(fjy0,ty);
2125             fjz0             = _mm_add_ps(fjz0,tz);
2126
2127             /**************************
2128              * CALCULATE INTERACTIONS *
2129              **************************/
2130
2131             r21              = _mm_mul_ps(rsq21,rinv21);
2132             r21              = _mm_andnot_ps(dummy_mask,r21);
2133
2134             /* EWALD ELECTROSTATICS */
2135
2136             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2137             ewrt             = _mm_mul_ps(r21,ewtabscale);
2138             ewitab           = _mm_cvttps_epi32(ewrt);
2139             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2140             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2141                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2142                                          &ewtabF,&ewtabFn);
2143             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2144             felec            = _mm_mul_ps(_mm_mul_ps(qq21,rinv21),_mm_sub_ps(rinvsq21,felec));
2145
2146             fscal            = felec;
2147
2148             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2149
2150             /* Calculate temporary vectorial force */
2151             tx               = _mm_mul_ps(fscal,dx21);
2152             ty               = _mm_mul_ps(fscal,dy21);
2153             tz               = _mm_mul_ps(fscal,dz21);
2154
2155             /* Update vectorial force */
2156             fix2             = _mm_add_ps(fix2,tx);
2157             fiy2             = _mm_add_ps(fiy2,ty);
2158             fiz2             = _mm_add_ps(fiz2,tz);
2159
2160             fjx1             = _mm_add_ps(fjx1,tx);
2161             fjy1             = _mm_add_ps(fjy1,ty);
2162             fjz1             = _mm_add_ps(fjz1,tz);
2163
2164             /**************************
2165              * CALCULATE INTERACTIONS *
2166              **************************/
2167
2168             r22              = _mm_mul_ps(rsq22,rinv22);
2169             r22              = _mm_andnot_ps(dummy_mask,r22);
2170
2171             /* EWALD ELECTROSTATICS */
2172
2173             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2174             ewrt             = _mm_mul_ps(r22,ewtabscale);
2175             ewitab           = _mm_cvttps_epi32(ewrt);
2176             eweps            = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
2177             gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
2178                                          ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
2179                                          &ewtabF,&ewtabFn);
2180             felec            = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
2181             felec            = _mm_mul_ps(_mm_mul_ps(qq22,rinv22),_mm_sub_ps(rinvsq22,felec));
2182
2183             fscal            = felec;
2184
2185             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2186
2187             /* Calculate temporary vectorial force */
2188             tx               = _mm_mul_ps(fscal,dx22);
2189             ty               = _mm_mul_ps(fscal,dy22);
2190             tz               = _mm_mul_ps(fscal,dz22);
2191
2192             /* Update vectorial force */
2193             fix2             = _mm_add_ps(fix2,tx);
2194             fiy2             = _mm_add_ps(fiy2,ty);
2195             fiz2             = _mm_add_ps(fiz2,tz);
2196
2197             fjx2             = _mm_add_ps(fjx2,tx);
2198             fjy2             = _mm_add_ps(fjy2,ty);
2199             fjz2             = _mm_add_ps(fjz2,tz);
2200
2201             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2202             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2203             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2204             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2205
2206             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2207                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2208
2209             /* Inner loop uses 333 flops */
2210         }
2211
2212         /* End of innermost loop */
2213
2214         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2215                                               f+i_coord_offset,fshift+i_shift_offset);
2216
2217         /* Increment number of inner iterations */
2218         inneriter                  += j_index_end - j_index_start;
2219
2220         /* Outer loop uses 18 flops */
2221     }
2222
2223     /* Increment number of outer iterations */
2224     outeriter        += nri;
2225
2226     /* Update outer/inner flops */
2227
2228     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*333);
2229 }