src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecCoul_VdwNone_GeomW4W4_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_ElecCoul_VdwNone_GeomW4W4_VF_sse4_1_single
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            None
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwNone_GeomW4W4_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              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwioffset3;
  90     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  91     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  92     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  94     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  96     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  97     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  98     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  99     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 100     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 101     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 102     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 103     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 104     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 105     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     __m128           dummy_mask,cutoff_mask;
 109     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 110     __m128           one     = _mm_set1_ps(1.0);
 111     __m128           two     = _mm_set1_ps(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm_set1_ps(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 129     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 130     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 131
 132     jq1              = _mm_set1_ps(charge[inr+1]);
 133     jq2              = _mm_set1_ps(charge[inr+2]);
 134     jq3              = _mm_set1_ps(charge[inr+3]);
 135     qq11             = _mm_mul_ps(iq1,jq1);
 136     qq12             = _mm_mul_ps(iq1,jq2);
 137     qq13             = _mm_mul_ps(iq1,jq3);
 138     qq21             = _mm_mul_ps(iq2,jq1);
 139     qq22             = _mm_mul_ps(iq2,jq2);
 140     qq23             = _mm_mul_ps(iq2,jq3);
 141     qq31             = _mm_mul_ps(iq3,jq1);
 142     qq32             = _mm_mul_ps(iq3,jq2);
 143     qq33             = _mm_mul_ps(iq3,jq3);
 144
 145     /* Avoid stupid compiler warnings */
 146     jnrA = jnrB = jnrC = jnrD = 0;
 147     j_coord_offsetA = 0;
 148     j_coord_offsetB = 0;
 149     j_coord_offsetC = 0;
 150     j_coord_offsetD = 0;
 151
 152     outeriter        = 0;
 153     inneriter        = 0;
 154
 155     for(iidx=0;iidx<4*DIM;iidx++)
 156     {
 157         scratch[iidx] = 0.0;
 158     }
 159
 160     /* Start outer loop over neighborlists */
 161     for(iidx=0; iidx<nri; iidx++)
 162     {
 163         /* Load shift vector for this list */
 164         i_shift_offset   = DIM*shiftidx[iidx];
 165
 166         /* Load limits for loop over neighbors */
 167         j_index_start    = jindex[iidx];
 168         j_index_end      = jindex[iidx+1];
 169
 170         /* Get outer coordinate index */
 171         inr              = iinr[iidx];
 172         i_coord_offset   = DIM*inr;
 173
 174         /* Load i particle coords and add shift vector */
 175         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 176                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 177
 178         fix1             = _mm_setzero_ps();
 179         fiy1             = _mm_setzero_ps();
 180         fiz1             = _mm_setzero_ps();
 181         fix2             = _mm_setzero_ps();
 182         fiy2             = _mm_setzero_ps();
 183         fiz2             = _mm_setzero_ps();
 184         fix3             = _mm_setzero_ps();
 185         fiy3             = _mm_setzero_ps();
 186         fiz3             = _mm_setzero_ps();
 187
 188         /* Reset potential sums */
 189         velecsum         = _mm_setzero_ps();
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 193         {
 194
 195             /* Get j neighbor index, and coordinate index */
 196             jnrA             = jjnr[jidx];
 197             jnrB             = jjnr[jidx+1];
 198             jnrC             = jjnr[jidx+2];
 199             jnrD             = jjnr[jidx+3];
 200             j_coord_offsetA  = DIM*jnrA;
 201             j_coord_offsetB  = DIM*jnrB;
 202             j_coord_offsetC  = DIM*jnrC;
 203             j_coord_offsetD  = DIM*jnrD;
 204
 205             /* load j atom coordinates */
 206             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 207                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 208                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 209
 210             /* Calculate displacement vector */
 211             dx11             = _mm_sub_ps(ix1,jx1);
 212             dy11             = _mm_sub_ps(iy1,jy1);
 213             dz11             = _mm_sub_ps(iz1,jz1);
 214             dx12             = _mm_sub_ps(ix1,jx2);
 215             dy12             = _mm_sub_ps(iy1,jy2);
 216             dz12             = _mm_sub_ps(iz1,jz2);
 217             dx13             = _mm_sub_ps(ix1,jx3);
 218             dy13             = _mm_sub_ps(iy1,jy3);
 219             dz13             = _mm_sub_ps(iz1,jz3);
 220             dx21             = _mm_sub_ps(ix2,jx1);
 221             dy21             = _mm_sub_ps(iy2,jy1);
 222             dz21             = _mm_sub_ps(iz2,jz1);
 223             dx22             = _mm_sub_ps(ix2,jx2);
 224             dy22             = _mm_sub_ps(iy2,jy2);
 225             dz22             = _mm_sub_ps(iz2,jz2);
 226             dx23             = _mm_sub_ps(ix2,jx3);
 227             dy23             = _mm_sub_ps(iy2,jy3);
 228             dz23             = _mm_sub_ps(iz2,jz3);
 229             dx31             = _mm_sub_ps(ix3,jx1);
 230             dy31             = _mm_sub_ps(iy3,jy1);
 231             dz31             = _mm_sub_ps(iz3,jz1);
 232             dx32             = _mm_sub_ps(ix3,jx2);
 233             dy32             = _mm_sub_ps(iy3,jy2);
 234             dz32             = _mm_sub_ps(iz3,jz2);
 235             dx33             = _mm_sub_ps(ix3,jx3);
 236             dy33             = _mm_sub_ps(iy3,jy3);
 237             dz33             = _mm_sub_ps(iz3,jz3);
 238
 239             /* Calculate squared distance and things based on it */
 240             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 241             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 242             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 243             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 244             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 245             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 246             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 247             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 248             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 249
 250             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 251             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 252             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 253             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 254             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 255             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 256             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 257             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 258             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 259
 260             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 261             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 262             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 263             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 264             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 265             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 266             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 267             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 268             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 269
 270             fjx1             = _mm_setzero_ps();
 271             fjy1             = _mm_setzero_ps();
 272             fjz1             = _mm_setzero_ps();
 273             fjx2             = _mm_setzero_ps();
 274             fjy2             = _mm_setzero_ps();
 275             fjz2             = _mm_setzero_ps();
 276             fjx3             = _mm_setzero_ps();
 277             fjy3             = _mm_setzero_ps();
 278             fjz3             = _mm_setzero_ps();
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             /* COULOMB ELECTROSTATICS */
 285             velec            = _mm_mul_ps(qq11,rinv11);
 286             felec            = _mm_mul_ps(velec,rinvsq11);
 287
 288             /* Update potential sum for this i atom from the interaction with this j atom. */
 289             velecsum         = _mm_add_ps(velecsum,velec);
 290
 291             fscal            = felec;
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = _mm_mul_ps(fscal,dx11);
 295             ty               = _mm_mul_ps(fscal,dy11);
 296             tz               = _mm_mul_ps(fscal,dz11);
 297
 298             /* Update vectorial force */
 299             fix1             = _mm_add_ps(fix1,tx);
 300             fiy1             = _mm_add_ps(fiy1,ty);
 301             fiz1             = _mm_add_ps(fiz1,tz);
 302
 303             fjx1             = _mm_add_ps(fjx1,tx);
 304             fjy1             = _mm_add_ps(fjy1,ty);
 305             fjz1             = _mm_add_ps(fjz1,tz);
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             /* COULOMB ELECTROSTATICS */
 312             velec            = _mm_mul_ps(qq12,rinv12);
 313             felec            = _mm_mul_ps(velec,rinvsq12);
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             velecsum         = _mm_add_ps(velecsum,velec);
 317
 318             fscal            = felec;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = _mm_mul_ps(fscal,dx12);
 322             ty               = _mm_mul_ps(fscal,dy12);
 323             tz               = _mm_mul_ps(fscal,dz12);
 324
 325             /* Update vectorial force */
 326             fix1             = _mm_add_ps(fix1,tx);
 327             fiy1             = _mm_add_ps(fiy1,ty);
 328             fiz1             = _mm_add_ps(fiz1,tz);
 329
 330             fjx2             = _mm_add_ps(fjx2,tx);
 331             fjy2             = _mm_add_ps(fjy2,ty);
 332             fjz2             = _mm_add_ps(fjz2,tz);
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             /* COULOMB ELECTROSTATICS */
 339             velec            = _mm_mul_ps(qq13,rinv13);
 340             felec            = _mm_mul_ps(velec,rinvsq13);
 341
 342             /* Update potential sum for this i atom from the interaction with this j atom. */
 343             velecsum         = _mm_add_ps(velecsum,velec);
 344
 345             fscal            = felec;
 346
 347             /* Calculate temporary vectorial force */
 348             tx               = _mm_mul_ps(fscal,dx13);
 349             ty               = _mm_mul_ps(fscal,dy13);
 350             tz               = _mm_mul_ps(fscal,dz13);
 351
 352             /* Update vectorial force */
 353             fix1             = _mm_add_ps(fix1,tx);
 354             fiy1             = _mm_add_ps(fiy1,ty);
 355             fiz1             = _mm_add_ps(fiz1,tz);
 356
 357             fjx3             = _mm_add_ps(fjx3,tx);
 358             fjy3             = _mm_add_ps(fjy3,ty);
 359             fjz3             = _mm_add_ps(fjz3,tz);
 360
 361             /**************************
 362              * CALCULATE INTERACTIONS *
 363              **************************/
 364
 365             /* COULOMB ELECTROSTATICS */
 366             velec            = _mm_mul_ps(qq21,rinv21);
 367             felec            = _mm_mul_ps(velec,rinvsq21);
 368
 369             /* Update potential sum for this i atom from the interaction with this j atom. */
 370             velecsum         = _mm_add_ps(velecsum,velec);
 371
 372             fscal            = felec;
 373
 374             /* Calculate temporary vectorial force */
 375             tx               = _mm_mul_ps(fscal,dx21);
 376             ty               = _mm_mul_ps(fscal,dy21);
 377             tz               = _mm_mul_ps(fscal,dz21);
 378
 379             /* Update vectorial force */
 380             fix2             = _mm_add_ps(fix2,tx);
 381             fiy2             = _mm_add_ps(fiy2,ty);
 382             fiz2             = _mm_add_ps(fiz2,tz);
 383
 384             fjx1             = _mm_add_ps(fjx1,tx);
 385             fjy1             = _mm_add_ps(fjy1,ty);
 386             fjz1             = _mm_add_ps(fjz1,tz);
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             /* COULOMB ELECTROSTATICS */
 393             velec            = _mm_mul_ps(qq22,rinv22);
 394             felec            = _mm_mul_ps(velec,rinvsq22);
 395
 396             /* Update potential sum for this i atom from the interaction with this j atom. */
 397             velecsum         = _mm_add_ps(velecsum,velec);
 398
 399             fscal            = felec;
 400
 401             /* Calculate temporary vectorial force */
 402             tx               = _mm_mul_ps(fscal,dx22);
 403             ty               = _mm_mul_ps(fscal,dy22);
 404             tz               = _mm_mul_ps(fscal,dz22);
 405
 406             /* Update vectorial force */
 407             fix2             = _mm_add_ps(fix2,tx);
 408             fiy2             = _mm_add_ps(fiy2,ty);
 409             fiz2             = _mm_add_ps(fiz2,tz);
 410
 411             fjx2             = _mm_add_ps(fjx2,tx);
 412             fjy2             = _mm_add_ps(fjy2,ty);
 413             fjz2             = _mm_add_ps(fjz2,tz);
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             /* COULOMB ELECTROSTATICS */
 420             velec            = _mm_mul_ps(qq23,rinv23);
 421             felec            = _mm_mul_ps(velec,rinvsq23);
 422
 423             /* Update potential sum for this i atom from the interaction with this j atom. */
 424             velecsum         = _mm_add_ps(velecsum,velec);
 425
 426             fscal            = felec;
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm_mul_ps(fscal,dx23);
 430             ty               = _mm_mul_ps(fscal,dy23);
 431             tz               = _mm_mul_ps(fscal,dz23);
 432
 433             /* Update vectorial force */
 434             fix2             = _mm_add_ps(fix2,tx);
 435             fiy2             = _mm_add_ps(fiy2,ty);
 436             fiz2             = _mm_add_ps(fiz2,tz);
 437
 438             fjx3             = _mm_add_ps(fjx3,tx);
 439             fjy3             = _mm_add_ps(fjy3,ty);
 440             fjz3             = _mm_add_ps(fjz3,tz);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* COULOMB ELECTROSTATICS */
 447             velec            = _mm_mul_ps(qq31,rinv31);
 448             felec            = _mm_mul_ps(velec,rinvsq31);
 449
 450             /* Update potential sum for this i atom from the interaction with this j atom. */
 451             velecsum         = _mm_add_ps(velecsum,velec);
 452
 453             fscal            = felec;
 454
 455             /* Calculate temporary vectorial force */
 456             tx               = _mm_mul_ps(fscal,dx31);
 457             ty               = _mm_mul_ps(fscal,dy31);
 458             tz               = _mm_mul_ps(fscal,dz31);
 459
 460             /* Update vectorial force */
 461             fix3             = _mm_add_ps(fix3,tx);
 462             fiy3             = _mm_add_ps(fiy3,ty);
 463             fiz3             = _mm_add_ps(fiz3,tz);
 464
 465             fjx1             = _mm_add_ps(fjx1,tx);
 466             fjy1             = _mm_add_ps(fjy1,ty);
 467             fjz1             = _mm_add_ps(fjz1,tz);
 468
 469             /**************************
 470              * CALCULATE INTERACTIONS *
 471              **************************/
 472
 473             /* COULOMB ELECTROSTATICS */
 474             velec            = _mm_mul_ps(qq32,rinv32);
 475             felec            = _mm_mul_ps(velec,rinvsq32);
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velecsum         = _mm_add_ps(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = _mm_mul_ps(fscal,dx32);
 484             ty               = _mm_mul_ps(fscal,dy32);
 485             tz               = _mm_mul_ps(fscal,dz32);
 486
 487             /* Update vectorial force */
 488             fix3             = _mm_add_ps(fix3,tx);
 489             fiy3             = _mm_add_ps(fiy3,ty);
 490             fiz3             = _mm_add_ps(fiz3,tz);
 491
 492             fjx2             = _mm_add_ps(fjx2,tx);
 493             fjy2             = _mm_add_ps(fjy2,ty);
 494             fjz2             = _mm_add_ps(fjz2,tz);
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             /* COULOMB ELECTROSTATICS */
 501             velec            = _mm_mul_ps(qq33,rinv33);
 502             felec            = _mm_mul_ps(velec,rinvsq33);
 503
 504             /* Update potential sum for this i atom from the interaction with this j atom. */
 505             velecsum         = _mm_add_ps(velecsum,velec);
 506
 507             fscal            = felec;
 508
 509             /* Calculate temporary vectorial force */
 510             tx               = _mm_mul_ps(fscal,dx33);
 511             ty               = _mm_mul_ps(fscal,dy33);
 512             tz               = _mm_mul_ps(fscal,dz33);
 513
 514             /* Update vectorial force */
 515             fix3             = _mm_add_ps(fix3,tx);
 516             fiy3             = _mm_add_ps(fiy3,ty);
 517             fiz3             = _mm_add_ps(fiz3,tz);
 518
 519             fjx3             = _mm_add_ps(fjx3,tx);
 520             fjy3             = _mm_add_ps(fjy3,ty);
 521             fjz3             = _mm_add_ps(fjz3,tz);
 522
 523             fjptrA             = f+j_coord_offsetA;
 524             fjptrB             = f+j_coord_offsetB;
 525             fjptrC             = f+j_coord_offsetC;
 526             fjptrD             = f+j_coord_offsetD;
 527
 528             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 529                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 530
 531             /* Inner loop uses 252 flops */
 532         }
 533
 534         if(jidx<j_index_end)
 535         {
 536
 537             /* Get j neighbor index, and coordinate index */
 538             jnrlistA         = jjnr[jidx];
 539             jnrlistB         = jjnr[jidx+1];
 540             jnrlistC         = jjnr[jidx+2];
 541             jnrlistD         = jjnr[jidx+3];
 542             /* Sign of each element will be negative for non-real atoms.
 543              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 544              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 545              */
 546             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 547             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 548             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 549             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 550             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 551             j_coord_offsetA  = DIM*jnrA;
 552             j_coord_offsetB  = DIM*jnrB;
 553             j_coord_offsetC  = DIM*jnrC;
 554             j_coord_offsetD  = DIM*jnrD;
 555
 556             /* load j atom coordinates */
 557             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 558                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 559                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 560
 561             /* Calculate displacement vector */
 562             dx11             = _mm_sub_ps(ix1,jx1);
 563             dy11             = _mm_sub_ps(iy1,jy1);
 564             dz11             = _mm_sub_ps(iz1,jz1);
 565             dx12             = _mm_sub_ps(ix1,jx2);
 566             dy12             = _mm_sub_ps(iy1,jy2);
 567             dz12             = _mm_sub_ps(iz1,jz2);
 568             dx13             = _mm_sub_ps(ix1,jx3);
 569             dy13             = _mm_sub_ps(iy1,jy3);
 570             dz13             = _mm_sub_ps(iz1,jz3);
 571             dx21             = _mm_sub_ps(ix2,jx1);
 572             dy21             = _mm_sub_ps(iy2,jy1);
 573             dz21             = _mm_sub_ps(iz2,jz1);
 574             dx22             = _mm_sub_ps(ix2,jx2);
 575             dy22             = _mm_sub_ps(iy2,jy2);
 576             dz22             = _mm_sub_ps(iz2,jz2);
 577             dx23             = _mm_sub_ps(ix2,jx3);
 578             dy23             = _mm_sub_ps(iy2,jy3);
 579             dz23             = _mm_sub_ps(iz2,jz3);
 580             dx31             = _mm_sub_ps(ix3,jx1);
 581             dy31             = _mm_sub_ps(iy3,jy1);
 582             dz31             = _mm_sub_ps(iz3,jz1);
 583             dx32             = _mm_sub_ps(ix3,jx2);
 584             dy32             = _mm_sub_ps(iy3,jy2);
 585             dz32             = _mm_sub_ps(iz3,jz2);
 586             dx33             = _mm_sub_ps(ix3,jx3);
 587             dy33             = _mm_sub_ps(iy3,jy3);
 588             dz33             = _mm_sub_ps(iz3,jz3);
 589
 590             /* Calculate squared distance and things based on it */
 591             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 592             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 593             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 594             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 595             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 596             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 597             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 598             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 599             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 600
 601             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 602             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 603             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 604             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 605             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 606             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 607             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 608             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 609             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 610
 611             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 612             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 613             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 614             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 615             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 616             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 617             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 618             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 619             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 620
 621             fjx1             = _mm_setzero_ps();
 622             fjy1             = _mm_setzero_ps();
 623             fjz1             = _mm_setzero_ps();
 624             fjx2             = _mm_setzero_ps();
 625             fjy2             = _mm_setzero_ps();
 626             fjz2             = _mm_setzero_ps();
 627             fjx3             = _mm_setzero_ps();
 628             fjy3             = _mm_setzero_ps();
 629             fjz3             = _mm_setzero_ps();
 630
 631             /**************************
 632              * CALCULATE INTERACTIONS *
 633              **************************/
 634
 635             /* COULOMB ELECTROSTATICS */
 636             velec            = _mm_mul_ps(qq11,rinv11);
 637             felec            = _mm_mul_ps(velec,rinvsq11);
 638
 639             /* Update potential sum for this i atom from the interaction with this j atom. */
 640             velec            = _mm_andnot_ps(dummy_mask,velec);
 641             velecsum         = _mm_add_ps(velecsum,velec);
 642
 643             fscal            = felec;
 644
 645             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 646
 647             /* Calculate temporary vectorial force */
 648             tx               = _mm_mul_ps(fscal,dx11);
 649             ty               = _mm_mul_ps(fscal,dy11);
 650             tz               = _mm_mul_ps(fscal,dz11);
 651
 652             /* Update vectorial force */
 653             fix1             = _mm_add_ps(fix1,tx);
 654             fiy1             = _mm_add_ps(fiy1,ty);
 655             fiz1             = _mm_add_ps(fiz1,tz);
 656
 657             fjx1             = _mm_add_ps(fjx1,tx);
 658             fjy1             = _mm_add_ps(fjy1,ty);
 659             fjz1             = _mm_add_ps(fjz1,tz);
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             /* COULOMB ELECTROSTATICS */
 666             velec            = _mm_mul_ps(qq12,rinv12);
 667             felec            = _mm_mul_ps(velec,rinvsq12);
 668
 669             /* Update potential sum for this i atom from the interaction with this j atom. */
 670             velec            = _mm_andnot_ps(dummy_mask,velec);
 671             velecsum         = _mm_add_ps(velecsum,velec);
 672
 673             fscal            = felec;
 674
 675             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 676
 677             /* Calculate temporary vectorial force */
 678             tx               = _mm_mul_ps(fscal,dx12);
 679             ty               = _mm_mul_ps(fscal,dy12);
 680             tz               = _mm_mul_ps(fscal,dz12);
 681
 682             /* Update vectorial force */
 683             fix1             = _mm_add_ps(fix1,tx);
 684             fiy1             = _mm_add_ps(fiy1,ty);
 685             fiz1             = _mm_add_ps(fiz1,tz);
 686
 687             fjx2             = _mm_add_ps(fjx2,tx);
 688             fjy2             = _mm_add_ps(fjy2,ty);
 689             fjz2             = _mm_add_ps(fjz2,tz);
 690
 691             /**************************
 692              * CALCULATE INTERACTIONS *
 693              **************************/
 694
 695             /* COULOMB ELECTROSTATICS */
 696             velec            = _mm_mul_ps(qq13,rinv13);
 697             felec            = _mm_mul_ps(velec,rinvsq13);
 698
 699             /* Update potential sum for this i atom from the interaction with this j atom. */
 700             velec            = _mm_andnot_ps(dummy_mask,velec);
 701             velecsum         = _mm_add_ps(velecsum,velec);
 702
 703             fscal            = felec;
 704
 705             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 706
 707             /* Calculate temporary vectorial force */
 708             tx               = _mm_mul_ps(fscal,dx13);
 709             ty               = _mm_mul_ps(fscal,dy13);
 710             tz               = _mm_mul_ps(fscal,dz13);
 711
 712             /* Update vectorial force */
 713             fix1             = _mm_add_ps(fix1,tx);
 714             fiy1             = _mm_add_ps(fiy1,ty);
 715             fiz1             = _mm_add_ps(fiz1,tz);
 716
 717             fjx3             = _mm_add_ps(fjx3,tx);
 718             fjy3             = _mm_add_ps(fjy3,ty);
 719             fjz3             = _mm_add_ps(fjz3,tz);
 720
 721             /**************************
 722              * CALCULATE INTERACTIONS *
 723              **************************/
 724
 725             /* COULOMB ELECTROSTATICS */
 726             velec            = _mm_mul_ps(qq21,rinv21);
 727             felec            = _mm_mul_ps(velec,rinvsq21);
 728
 729             /* Update potential sum for this i atom from the interaction with this j atom. */
 730             velec            = _mm_andnot_ps(dummy_mask,velec);
 731             velecsum         = _mm_add_ps(velecsum,velec);
 732
 733             fscal            = felec;
 734
 735             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 736
 737             /* Calculate temporary vectorial force */
 738             tx               = _mm_mul_ps(fscal,dx21);
 739             ty               = _mm_mul_ps(fscal,dy21);
 740             tz               = _mm_mul_ps(fscal,dz21);
 741
 742             /* Update vectorial force */
 743             fix2             = _mm_add_ps(fix2,tx);
 744             fiy2             = _mm_add_ps(fiy2,ty);
 745             fiz2             = _mm_add_ps(fiz2,tz);
 746
 747             fjx1             = _mm_add_ps(fjx1,tx);
 748             fjy1             = _mm_add_ps(fjy1,ty);
 749             fjz1             = _mm_add_ps(fjz1,tz);
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             /* COULOMB ELECTROSTATICS */
 756             velec            = _mm_mul_ps(qq22,rinv22);
 757             felec            = _mm_mul_ps(velec,rinvsq22);
 758
 759             /* Update potential sum for this i atom from the interaction with this j atom. */
 760             velec            = _mm_andnot_ps(dummy_mask,velec);
 761             velecsum         = _mm_add_ps(velecsum,velec);
 762
 763             fscal            = felec;
 764
 765             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 766
 767             /* Calculate temporary vectorial force */
 768             tx               = _mm_mul_ps(fscal,dx22);
 769             ty               = _mm_mul_ps(fscal,dy22);
 770             tz               = _mm_mul_ps(fscal,dz22);
 771
 772             /* Update vectorial force */
 773             fix2             = _mm_add_ps(fix2,tx);
 774             fiy2             = _mm_add_ps(fiy2,ty);
 775             fiz2             = _mm_add_ps(fiz2,tz);
 776
 777             fjx2             = _mm_add_ps(fjx2,tx);
 778             fjy2             = _mm_add_ps(fjy2,ty);
 779             fjz2             = _mm_add_ps(fjz2,tz);
 780
 781             /**************************
 782              * CALCULATE INTERACTIONS *
 783              **************************/
 784
 785             /* COULOMB ELECTROSTATICS */
 786             velec            = _mm_mul_ps(qq23,rinv23);
 787             felec            = _mm_mul_ps(velec,rinvsq23);
 788
 789             /* Update potential sum for this i atom from the interaction with this j atom. */
 790             velec            = _mm_andnot_ps(dummy_mask,velec);
 791             velecsum         = _mm_add_ps(velecsum,velec);
 792
 793             fscal            = felec;
 794
 795             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 796
 797             /* Calculate temporary vectorial force */
 798             tx               = _mm_mul_ps(fscal,dx23);
 799             ty               = _mm_mul_ps(fscal,dy23);
 800             tz               = _mm_mul_ps(fscal,dz23);
 801
 802             /* Update vectorial force */
 803             fix2             = _mm_add_ps(fix2,tx);
 804             fiy2             = _mm_add_ps(fiy2,ty);
 805             fiz2             = _mm_add_ps(fiz2,tz);
 806
 807             fjx3             = _mm_add_ps(fjx3,tx);
 808             fjy3             = _mm_add_ps(fjy3,ty);
 809             fjz3             = _mm_add_ps(fjz3,tz);
 810
 811             /**************************
 812              * CALCULATE INTERACTIONS *
 813              **************************/
 814
 815             /* COULOMB ELECTROSTATICS */
 816             velec            = _mm_mul_ps(qq31,rinv31);
 817             felec            = _mm_mul_ps(velec,rinvsq31);
 818
 819             /* Update potential sum for this i atom from the interaction with this j atom. */
 820             velec            = _mm_andnot_ps(dummy_mask,velec);
 821             velecsum         = _mm_add_ps(velecsum,velec);
 822
 823             fscal            = felec;
 824
 825             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 826
 827             /* Calculate temporary vectorial force */
 828             tx               = _mm_mul_ps(fscal,dx31);
 829             ty               = _mm_mul_ps(fscal,dy31);
 830             tz               = _mm_mul_ps(fscal,dz31);
 831
 832             /* Update vectorial force */
 833             fix3             = _mm_add_ps(fix3,tx);
 834             fiy3             = _mm_add_ps(fiy3,ty);
 835             fiz3             = _mm_add_ps(fiz3,tz);
 836
 837             fjx1             = _mm_add_ps(fjx1,tx);
 838             fjy1             = _mm_add_ps(fjy1,ty);
 839             fjz1             = _mm_add_ps(fjz1,tz);
 840
 841             /**************************
 842              * CALCULATE INTERACTIONS *
 843              **************************/
 844
 845             /* COULOMB ELECTROSTATICS */
 846             velec            = _mm_mul_ps(qq32,rinv32);
 847             felec            = _mm_mul_ps(velec,rinvsq32);
 848
 849             /* Update potential sum for this i atom from the interaction with this j atom. */
 850             velec            = _mm_andnot_ps(dummy_mask,velec);
 851             velecsum         = _mm_add_ps(velecsum,velec);
 852
 853             fscal            = felec;
 854
 855             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 856
 857             /* Calculate temporary vectorial force */
 858             tx               = _mm_mul_ps(fscal,dx32);
 859             ty               = _mm_mul_ps(fscal,dy32);
 860             tz               = _mm_mul_ps(fscal,dz32);
 861
 862             /* Update vectorial force */
 863             fix3             = _mm_add_ps(fix3,tx);
 864             fiy3             = _mm_add_ps(fiy3,ty);
 865             fiz3             = _mm_add_ps(fiz3,tz);
 866
 867             fjx2             = _mm_add_ps(fjx2,tx);
 868             fjy2             = _mm_add_ps(fjy2,ty);
 869             fjz2             = _mm_add_ps(fjz2,tz);
 870
 871             /**************************
 872              * CALCULATE INTERACTIONS *
 873              **************************/
 874
 875             /* COULOMB ELECTROSTATICS */
 876             velec            = _mm_mul_ps(qq33,rinv33);
 877             felec            = _mm_mul_ps(velec,rinvsq33);
 878
 879             /* Update potential sum for this i atom from the interaction with this j atom. */
 880             velec            = _mm_andnot_ps(dummy_mask,velec);
 881             velecsum         = _mm_add_ps(velecsum,velec);
 882
 883             fscal            = felec;
 884
 885             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 886
 887             /* Calculate temporary vectorial force */
 888             tx               = _mm_mul_ps(fscal,dx33);
 889             ty               = _mm_mul_ps(fscal,dy33);
 890             tz               = _mm_mul_ps(fscal,dz33);
 891
 892             /* Update vectorial force */
 893             fix3             = _mm_add_ps(fix3,tx);
 894             fiy3             = _mm_add_ps(fiy3,ty);
 895             fiz3             = _mm_add_ps(fiz3,tz);
 896
 897             fjx3             = _mm_add_ps(fjx3,tx);
 898             fjy3             = _mm_add_ps(fjy3,ty);
 899             fjz3             = _mm_add_ps(fjz3,tz);
 900
 901             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 902             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 903             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 904             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 905
 906             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 907                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 908
 909             /* Inner loop uses 252 flops */
 910         }
 911
 912         /* End of innermost loop */
 913
 914         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 915                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
 916
 917         ggid                        = gid[iidx];
 918         /* Update potential energies */
 919         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 920
 921         /* Increment number of inner iterations */
 922         inneriter                  += j_index_end - j_index_start;
 923
 924         /* Outer loop uses 19 flops */
 925     }
 926
 927     /* Increment number of outer iterations */
 928     outeriter        += nri;
 929
 930     /* Update outer/inner flops */
 931
 932     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*252);
 933 }
 934 /*
 935  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_single
 936  * Electrostatics interaction: Coulomb
 937  * VdW interaction:            None
 938  * Geometry:                   Water4-Water4
 939  * Calculate force/pot:        Force
 940  */
 941 void
 942 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sse4_1_single
 943                     (t_nblist                    * gmx_restrict       nlist,
 944                      rvec                        * gmx_restrict          xx,
 945                      rvec                        * gmx_restrict          ff,
 946                      t_forcerec                  * gmx_restrict          fr,
 947                      t_mdatoms                   * gmx_restrict     mdatoms,
 948                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 949                      t_nrnb                      * gmx_restrict        nrnb)
 950 {
 951     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 952      * just 0 for non-waters.
 953      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 954      * jnr indices corresponding to data put in the four positions in the SIMD register.
 955      */
 956     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 957     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 958     int              jnrA,jnrB,jnrC,jnrD;
 959     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 960     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 961     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 962     real             rcutoff_scalar;
 963     real             *shiftvec,*fshift,*x,*f;
 964     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 965     real             scratch[4*DIM];
 966     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 967     int              vdwioffset1;
 968     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 969     int              vdwioffset2;
 970     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 971     int              vdwioffset3;
 972     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 973     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
 974     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 975     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
 976     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 977     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 978     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 979     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 980     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 981     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 982     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 983     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 984     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 985     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 986     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 987     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 988     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 989     real             *charge;
 990     __m128           dummy_mask,cutoff_mask;
 991     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 992     __m128           one     = _mm_set1_ps(1.0);
 993     __m128           two     = _mm_set1_ps(2.0);
 994     x                = xx[0];
 995     f                = ff[0];
 996
 997     nri              = nlist->nri;
 998     iinr             = nlist->iinr;
 999     jindex           = nlist->jindex;
1000     jjnr             = nlist->jjnr;
1001     shiftidx         = nlist->shift;
1002     gid              = nlist->gid;
1003     shiftvec         = fr->shift_vec[0];
1004     fshift           = fr->fshift[0];
1005     facel            = _mm_set1_ps(fr->epsfac);
1006     charge           = mdatoms->chargeA;
1007
1008     /* Setup water-specific parameters */
1009     inr              = nlist->iinr[0];
1010     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1011     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1012     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1013
1014     jq1              = _mm_set1_ps(charge[inr+1]);
1015     jq2              = _mm_set1_ps(charge[inr+2]);
1016     jq3              = _mm_set1_ps(charge[inr+3]);
1017     qq11             = _mm_mul_ps(iq1,jq1);
1018     qq12             = _mm_mul_ps(iq1,jq2);
1019     qq13             = _mm_mul_ps(iq1,jq3);
1020     qq21             = _mm_mul_ps(iq2,jq1);
1021     qq22             = _mm_mul_ps(iq2,jq2);
1022     qq23             = _mm_mul_ps(iq2,jq3);
1023     qq31             = _mm_mul_ps(iq3,jq1);
1024     qq32             = _mm_mul_ps(iq3,jq2);
1025     qq33             = _mm_mul_ps(iq3,jq3);
1026
1027     /* Avoid stupid compiler warnings */
1028     jnrA = jnrB = jnrC = jnrD = 0;
1029     j_coord_offsetA = 0;
1030     j_coord_offsetB = 0;
1031     j_coord_offsetC = 0;
1032     j_coord_offsetD = 0;
1033
1034     outeriter        = 0;
1035     inneriter        = 0;
1036
1037     for(iidx=0;iidx<4*DIM;iidx++)
1038     {
1039         scratch[iidx] = 0.0;
1040     }
1041
1042     /* Start outer loop over neighborlists */
1043     for(iidx=0; iidx<nri; iidx++)
1044     {
1045         /* Load shift vector for this list */
1046         i_shift_offset   = DIM*shiftidx[iidx];
1047
1048         /* Load limits for loop over neighbors */
1049         j_index_start    = jindex[iidx];
1050         j_index_end      = jindex[iidx+1];
1051
1052         /* Get outer coordinate index */
1053         inr              = iinr[iidx];
1054         i_coord_offset   = DIM*inr;
1055
1056         /* Load i particle coords and add shift vector */
1057         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1058                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1059
1060         fix1             = _mm_setzero_ps();
1061         fiy1             = _mm_setzero_ps();
1062         fiz1             = _mm_setzero_ps();
1063         fix2             = _mm_setzero_ps();
1064         fiy2             = _mm_setzero_ps();
1065         fiz2             = _mm_setzero_ps();
1066         fix3             = _mm_setzero_ps();
1067         fiy3             = _mm_setzero_ps();
1068         fiz3             = _mm_setzero_ps();
1069
1070         /* Start inner kernel loop */
1071         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1072         {
1073
1074             /* Get j neighbor index, and coordinate index */
1075             jnrA             = jjnr[jidx];
1076             jnrB             = jjnr[jidx+1];
1077             jnrC             = jjnr[jidx+2];
1078             jnrD             = jjnr[jidx+3];
1079             j_coord_offsetA  = DIM*jnrA;
1080             j_coord_offsetB  = DIM*jnrB;
1081             j_coord_offsetC  = DIM*jnrC;
1082             j_coord_offsetD  = DIM*jnrD;
1083
1084             /* load j atom coordinates */
1085             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1086                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1087                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1088
1089             /* Calculate displacement vector */
1090             dx11             = _mm_sub_ps(ix1,jx1);
1091             dy11             = _mm_sub_ps(iy1,jy1);
1092             dz11             = _mm_sub_ps(iz1,jz1);
1093             dx12             = _mm_sub_ps(ix1,jx2);
1094             dy12             = _mm_sub_ps(iy1,jy2);
1095             dz12             = _mm_sub_ps(iz1,jz2);
1096             dx13             = _mm_sub_ps(ix1,jx3);
1097             dy13             = _mm_sub_ps(iy1,jy3);
1098             dz13             = _mm_sub_ps(iz1,jz3);
1099             dx21             = _mm_sub_ps(ix2,jx1);
1100             dy21             = _mm_sub_ps(iy2,jy1);
1101             dz21             = _mm_sub_ps(iz2,jz1);
1102             dx22             = _mm_sub_ps(ix2,jx2);
1103             dy22             = _mm_sub_ps(iy2,jy2);
1104             dz22             = _mm_sub_ps(iz2,jz2);
1105             dx23             = _mm_sub_ps(ix2,jx3);
1106             dy23             = _mm_sub_ps(iy2,jy3);
1107             dz23             = _mm_sub_ps(iz2,jz3);
1108             dx31             = _mm_sub_ps(ix3,jx1);
1109             dy31             = _mm_sub_ps(iy3,jy1);
1110             dz31             = _mm_sub_ps(iz3,jz1);
1111             dx32             = _mm_sub_ps(ix3,jx2);
1112             dy32             = _mm_sub_ps(iy3,jy2);
1113             dz32             = _mm_sub_ps(iz3,jz2);
1114             dx33             = _mm_sub_ps(ix3,jx3);
1115             dy33             = _mm_sub_ps(iy3,jy3);
1116             dz33             = _mm_sub_ps(iz3,jz3);
1117
1118             /* Calculate squared distance and things based on it */
1119             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1120             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1121             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1122             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1123             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1124             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1125             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1126             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1127             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1128
1129             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1130             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1131             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1132             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1133             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1134             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1135             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1136             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1137             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1138
1139             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1140             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1141             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1142             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1143             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1144             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1145             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1146             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1147             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1148
1149             fjx1             = _mm_setzero_ps();
1150             fjy1             = _mm_setzero_ps();
1151             fjz1             = _mm_setzero_ps();
1152             fjx2             = _mm_setzero_ps();
1153             fjy2             = _mm_setzero_ps();
1154             fjz2             = _mm_setzero_ps();
1155             fjx3             = _mm_setzero_ps();
1156             fjy3             = _mm_setzero_ps();
1157             fjz3             = _mm_setzero_ps();
1158
1159             /**************************
1160              * CALCULATE INTERACTIONS *
1161              **************************/
1162
1163             /* COULOMB ELECTROSTATICS */
1164             velec            = _mm_mul_ps(qq11,rinv11);
1165             felec            = _mm_mul_ps(velec,rinvsq11);
1166
1167             fscal            = felec;
1168
1169             /* Calculate temporary vectorial force */
1170             tx               = _mm_mul_ps(fscal,dx11);
1171             ty               = _mm_mul_ps(fscal,dy11);
1172             tz               = _mm_mul_ps(fscal,dz11);
1173
1174             /* Update vectorial force */
1175             fix1             = _mm_add_ps(fix1,tx);
1176             fiy1             = _mm_add_ps(fiy1,ty);
1177             fiz1             = _mm_add_ps(fiz1,tz);
1178
1179             fjx1             = _mm_add_ps(fjx1,tx);
1180             fjy1             = _mm_add_ps(fjy1,ty);
1181             fjz1             = _mm_add_ps(fjz1,tz);
1182
1183             /**************************
1184              * CALCULATE INTERACTIONS *
1185              **************************/
1186
1187             /* COULOMB ELECTROSTATICS */
1188             velec            = _mm_mul_ps(qq12,rinv12);
1189             felec            = _mm_mul_ps(velec,rinvsq12);
1190
1191             fscal            = felec;
1192
1193             /* Calculate temporary vectorial force */
1194             tx               = _mm_mul_ps(fscal,dx12);
1195             ty               = _mm_mul_ps(fscal,dy12);
1196             tz               = _mm_mul_ps(fscal,dz12);
1197
1198             /* Update vectorial force */
1199             fix1             = _mm_add_ps(fix1,tx);
1200             fiy1             = _mm_add_ps(fiy1,ty);
1201             fiz1             = _mm_add_ps(fiz1,tz);
1202
1203             fjx2             = _mm_add_ps(fjx2,tx);
1204             fjy2             = _mm_add_ps(fjy2,ty);
1205             fjz2             = _mm_add_ps(fjz2,tz);
1206
1207             /**************************
1208              * CALCULATE INTERACTIONS *
1209              **************************/
1210
1211             /* COULOMB ELECTROSTATICS */
1212             velec            = _mm_mul_ps(qq13,rinv13);
1213             felec            = _mm_mul_ps(velec,rinvsq13);
1214
1215             fscal            = felec;
1216
1217             /* Calculate temporary vectorial force */
1218             tx               = _mm_mul_ps(fscal,dx13);
1219             ty               = _mm_mul_ps(fscal,dy13);
1220             tz               = _mm_mul_ps(fscal,dz13);
1221
1222             /* Update vectorial force */
1223             fix1             = _mm_add_ps(fix1,tx);
1224             fiy1             = _mm_add_ps(fiy1,ty);
1225             fiz1             = _mm_add_ps(fiz1,tz);
1226
1227             fjx3             = _mm_add_ps(fjx3,tx);
1228             fjy3             = _mm_add_ps(fjy3,ty);
1229             fjz3             = _mm_add_ps(fjz3,tz);
1230
1231             /**************************
1232              * CALCULATE INTERACTIONS *
1233              **************************/
1234
1235             /* COULOMB ELECTROSTATICS */
1236             velec            = _mm_mul_ps(qq21,rinv21);
1237             felec            = _mm_mul_ps(velec,rinvsq21);
1238
1239             fscal            = felec;
1240
1241             /* Calculate temporary vectorial force */
1242             tx               = _mm_mul_ps(fscal,dx21);
1243             ty               = _mm_mul_ps(fscal,dy21);
1244             tz               = _mm_mul_ps(fscal,dz21);
1245
1246             /* Update vectorial force */
1247             fix2             = _mm_add_ps(fix2,tx);
1248             fiy2             = _mm_add_ps(fiy2,ty);
1249             fiz2             = _mm_add_ps(fiz2,tz);
1250
1251             fjx1             = _mm_add_ps(fjx1,tx);
1252             fjy1             = _mm_add_ps(fjy1,ty);
1253             fjz1             = _mm_add_ps(fjz1,tz);
1254
1255             /**************************
1256              * CALCULATE INTERACTIONS *
1257              **************************/
1258
1259             /* COULOMB ELECTROSTATICS */
1260             velec            = _mm_mul_ps(qq22,rinv22);
1261             felec            = _mm_mul_ps(velec,rinvsq22);
1262
1263             fscal            = felec;
1264
1265             /* Calculate temporary vectorial force */
1266             tx               = _mm_mul_ps(fscal,dx22);
1267             ty               = _mm_mul_ps(fscal,dy22);
1268             tz               = _mm_mul_ps(fscal,dz22);
1269
1270             /* Update vectorial force */
1271             fix2             = _mm_add_ps(fix2,tx);
1272             fiy2             = _mm_add_ps(fiy2,ty);
1273             fiz2             = _mm_add_ps(fiz2,tz);
1274
1275             fjx2             = _mm_add_ps(fjx2,tx);
1276             fjy2             = _mm_add_ps(fjy2,ty);
1277             fjz2             = _mm_add_ps(fjz2,tz);
1278
1279             /**************************
1280              * CALCULATE INTERACTIONS *
1281              **************************/
1282
1283             /* COULOMB ELECTROSTATICS */
1284             velec            = _mm_mul_ps(qq23,rinv23);
1285             felec            = _mm_mul_ps(velec,rinvsq23);
1286
1287             fscal            = felec;
1288
1289             /* Calculate temporary vectorial force */
1290             tx               = _mm_mul_ps(fscal,dx23);
1291             ty               = _mm_mul_ps(fscal,dy23);
1292             tz               = _mm_mul_ps(fscal,dz23);
1293
1294             /* Update vectorial force */
1295             fix2             = _mm_add_ps(fix2,tx);
1296             fiy2             = _mm_add_ps(fiy2,ty);
1297             fiz2             = _mm_add_ps(fiz2,tz);
1298
1299             fjx3             = _mm_add_ps(fjx3,tx);
1300             fjy3             = _mm_add_ps(fjy3,ty);
1301             fjz3             = _mm_add_ps(fjz3,tz);
1302
1303             /**************************
1304              * CALCULATE INTERACTIONS *
1305              **************************/
1306
1307             /* COULOMB ELECTROSTATICS */
1308             velec            = _mm_mul_ps(qq31,rinv31);
1309             felec            = _mm_mul_ps(velec,rinvsq31);
1310
1311             fscal            = felec;
1312
1313             /* Calculate temporary vectorial force */
1314             tx               = _mm_mul_ps(fscal,dx31);
1315             ty               = _mm_mul_ps(fscal,dy31);
1316             tz               = _mm_mul_ps(fscal,dz31);
1317
1318             /* Update vectorial force */
1319             fix3             = _mm_add_ps(fix3,tx);
1320             fiy3             = _mm_add_ps(fiy3,ty);
1321             fiz3             = _mm_add_ps(fiz3,tz);
1322
1323             fjx1             = _mm_add_ps(fjx1,tx);
1324             fjy1             = _mm_add_ps(fjy1,ty);
1325             fjz1             = _mm_add_ps(fjz1,tz);
1326
1327             /**************************
1328              * CALCULATE INTERACTIONS *
1329              **************************/
1330
1331             /* COULOMB ELECTROSTATICS */
1332             velec            = _mm_mul_ps(qq32,rinv32);
1333             felec            = _mm_mul_ps(velec,rinvsq32);
1334
1335             fscal            = felec;
1336
1337             /* Calculate temporary vectorial force */
1338             tx               = _mm_mul_ps(fscal,dx32);
1339             ty               = _mm_mul_ps(fscal,dy32);
1340             tz               = _mm_mul_ps(fscal,dz32);
1341
1342             /* Update vectorial force */
1343             fix3             = _mm_add_ps(fix3,tx);
1344             fiy3             = _mm_add_ps(fiy3,ty);
1345             fiz3             = _mm_add_ps(fiz3,tz);
1346
1347             fjx2             = _mm_add_ps(fjx2,tx);
1348             fjy2             = _mm_add_ps(fjy2,ty);
1349             fjz2             = _mm_add_ps(fjz2,tz);
1350
1351             /**************************
1352              * CALCULATE INTERACTIONS *
1353              **************************/
1354
1355             /* COULOMB ELECTROSTATICS */
1356             velec            = _mm_mul_ps(qq33,rinv33);
1357             felec            = _mm_mul_ps(velec,rinvsq33);
1358
1359             fscal            = felec;
1360
1361             /* Calculate temporary vectorial force */
1362             tx               = _mm_mul_ps(fscal,dx33);
1363             ty               = _mm_mul_ps(fscal,dy33);
1364             tz               = _mm_mul_ps(fscal,dz33);
1365
1366             /* Update vectorial force */
1367             fix3             = _mm_add_ps(fix3,tx);
1368             fiy3             = _mm_add_ps(fiy3,ty);
1369             fiz3             = _mm_add_ps(fiz3,tz);
1370
1371             fjx3             = _mm_add_ps(fjx3,tx);
1372             fjy3             = _mm_add_ps(fjy3,ty);
1373             fjz3             = _mm_add_ps(fjz3,tz);
1374
1375             fjptrA             = f+j_coord_offsetA;
1376             fjptrB             = f+j_coord_offsetB;
1377             fjptrC             = f+j_coord_offsetC;
1378             fjptrD             = f+j_coord_offsetD;
1379
1380             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1381                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1382
1383             /* Inner loop uses 243 flops */
1384         }
1385
1386         if(jidx<j_index_end)
1387         {
1388
1389             /* Get j neighbor index, and coordinate index */
1390             jnrlistA         = jjnr[jidx];
1391             jnrlistB         = jjnr[jidx+1];
1392             jnrlistC         = jjnr[jidx+2];
1393             jnrlistD         = jjnr[jidx+3];
1394             /* Sign of each element will be negative for non-real atoms.
1395              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1396              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1397              */
1398             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1399             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1400             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1401             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1402             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1403             j_coord_offsetA  = DIM*jnrA;
1404             j_coord_offsetB  = DIM*jnrB;
1405             j_coord_offsetC  = DIM*jnrC;
1406             j_coord_offsetD  = DIM*jnrD;
1407
1408             /* load j atom coordinates */
1409             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1410                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1411                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1412
1413             /* Calculate displacement vector */
1414             dx11             = _mm_sub_ps(ix1,jx1);
1415             dy11             = _mm_sub_ps(iy1,jy1);
1416             dz11             = _mm_sub_ps(iz1,jz1);
1417             dx12             = _mm_sub_ps(ix1,jx2);
1418             dy12             = _mm_sub_ps(iy1,jy2);
1419             dz12             = _mm_sub_ps(iz1,jz2);
1420             dx13             = _mm_sub_ps(ix1,jx3);
1421             dy13             = _mm_sub_ps(iy1,jy3);
1422             dz13             = _mm_sub_ps(iz1,jz3);
1423             dx21             = _mm_sub_ps(ix2,jx1);
1424             dy21             = _mm_sub_ps(iy2,jy1);
1425             dz21             = _mm_sub_ps(iz2,jz1);
1426             dx22             = _mm_sub_ps(ix2,jx2);
1427             dy22             = _mm_sub_ps(iy2,jy2);
1428             dz22             = _mm_sub_ps(iz2,jz2);
1429             dx23             = _mm_sub_ps(ix2,jx3);
1430             dy23             = _mm_sub_ps(iy2,jy3);
1431             dz23             = _mm_sub_ps(iz2,jz3);
1432             dx31             = _mm_sub_ps(ix3,jx1);
1433             dy31             = _mm_sub_ps(iy3,jy1);
1434             dz31             = _mm_sub_ps(iz3,jz1);
1435             dx32             = _mm_sub_ps(ix3,jx2);
1436             dy32             = _mm_sub_ps(iy3,jy2);
1437             dz32             = _mm_sub_ps(iz3,jz2);
1438             dx33             = _mm_sub_ps(ix3,jx3);
1439             dy33             = _mm_sub_ps(iy3,jy3);
1440             dz33             = _mm_sub_ps(iz3,jz3);
1441
1442             /* Calculate squared distance and things based on it */
1443             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1444             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1445             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1446             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1447             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1448             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1449             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1450             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1451             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1452
1453             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1454             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1455             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1456             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1457             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1458             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1459             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1460             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1461             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1462
1463             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1464             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1465             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1466             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1467             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1468             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1469             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1470             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1471             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1472
1473             fjx1             = _mm_setzero_ps();
1474             fjy1             = _mm_setzero_ps();
1475             fjz1             = _mm_setzero_ps();
1476             fjx2             = _mm_setzero_ps();
1477             fjy2             = _mm_setzero_ps();
1478             fjz2             = _mm_setzero_ps();
1479             fjx3             = _mm_setzero_ps();
1480             fjy3             = _mm_setzero_ps();
1481             fjz3             = _mm_setzero_ps();
1482
1483             /**************************
1484              * CALCULATE INTERACTIONS *
1485              **************************/
1486
1487             /* COULOMB ELECTROSTATICS */
1488             velec            = _mm_mul_ps(qq11,rinv11);
1489             felec            = _mm_mul_ps(velec,rinvsq11);
1490
1491             fscal            = felec;
1492
1493             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1494
1495             /* Calculate temporary vectorial force */
1496             tx               = _mm_mul_ps(fscal,dx11);
1497             ty               = _mm_mul_ps(fscal,dy11);
1498             tz               = _mm_mul_ps(fscal,dz11);
1499
1500             /* Update vectorial force */
1501             fix1             = _mm_add_ps(fix1,tx);
1502             fiy1             = _mm_add_ps(fiy1,ty);
1503             fiz1             = _mm_add_ps(fiz1,tz);
1504
1505             fjx1             = _mm_add_ps(fjx1,tx);
1506             fjy1             = _mm_add_ps(fjy1,ty);
1507             fjz1             = _mm_add_ps(fjz1,tz);
1508
1509             /**************************
1510              * CALCULATE INTERACTIONS *
1511              **************************/
1512
1513             /* COULOMB ELECTROSTATICS */
1514             velec            = _mm_mul_ps(qq12,rinv12);
1515             felec            = _mm_mul_ps(velec,rinvsq12);
1516
1517             fscal            = felec;
1518
1519             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1520
1521             /* Calculate temporary vectorial force */
1522             tx               = _mm_mul_ps(fscal,dx12);
1523             ty               = _mm_mul_ps(fscal,dy12);
1524             tz               = _mm_mul_ps(fscal,dz12);
1525
1526             /* Update vectorial force */
1527             fix1             = _mm_add_ps(fix1,tx);
1528             fiy1             = _mm_add_ps(fiy1,ty);
1529             fiz1             = _mm_add_ps(fiz1,tz);
1530
1531             fjx2             = _mm_add_ps(fjx2,tx);
1532             fjy2             = _mm_add_ps(fjy2,ty);
1533             fjz2             = _mm_add_ps(fjz2,tz);
1534
1535             /**************************
1536              * CALCULATE INTERACTIONS *
1537              **************************/
1538
1539             /* COULOMB ELECTROSTATICS */
1540             velec            = _mm_mul_ps(qq13,rinv13);
1541             felec            = _mm_mul_ps(velec,rinvsq13);
1542
1543             fscal            = felec;
1544
1545             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1546
1547             /* Calculate temporary vectorial force */
1548             tx               = _mm_mul_ps(fscal,dx13);
1549             ty               = _mm_mul_ps(fscal,dy13);
1550             tz               = _mm_mul_ps(fscal,dz13);
1551
1552             /* Update vectorial force */
1553             fix1             = _mm_add_ps(fix1,tx);
1554             fiy1             = _mm_add_ps(fiy1,ty);
1555             fiz1             = _mm_add_ps(fiz1,tz);
1556
1557             fjx3             = _mm_add_ps(fjx3,tx);
1558             fjy3             = _mm_add_ps(fjy3,ty);
1559             fjz3             = _mm_add_ps(fjz3,tz);
1560
1561             /**************************
1562              * CALCULATE INTERACTIONS *
1563              **************************/
1564
1565             /* COULOMB ELECTROSTATICS */
1566             velec            = _mm_mul_ps(qq21,rinv21);
1567             felec            = _mm_mul_ps(velec,rinvsq21);
1568
1569             fscal            = felec;
1570
1571             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1572
1573             /* Calculate temporary vectorial force */
1574             tx               = _mm_mul_ps(fscal,dx21);
1575             ty               = _mm_mul_ps(fscal,dy21);
1576             tz               = _mm_mul_ps(fscal,dz21);
1577
1578             /* Update vectorial force */
1579             fix2             = _mm_add_ps(fix2,tx);
1580             fiy2             = _mm_add_ps(fiy2,ty);
1581             fiz2             = _mm_add_ps(fiz2,tz);
1582
1583             fjx1             = _mm_add_ps(fjx1,tx);
1584             fjy1             = _mm_add_ps(fjy1,ty);
1585             fjz1             = _mm_add_ps(fjz1,tz);
1586
1587             /**************************
1588              * CALCULATE INTERACTIONS *
1589              **************************/
1590
1591             /* COULOMB ELECTROSTATICS */
1592             velec            = _mm_mul_ps(qq22,rinv22);
1593             felec            = _mm_mul_ps(velec,rinvsq22);
1594
1595             fscal            = felec;
1596
1597             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1598
1599             /* Calculate temporary vectorial force */
1600             tx               = _mm_mul_ps(fscal,dx22);
1601             ty               = _mm_mul_ps(fscal,dy22);
1602             tz               = _mm_mul_ps(fscal,dz22);
1603
1604             /* Update vectorial force */
1605             fix2             = _mm_add_ps(fix2,tx);
1606             fiy2             = _mm_add_ps(fiy2,ty);
1607             fiz2             = _mm_add_ps(fiz2,tz);
1608
1609             fjx2             = _mm_add_ps(fjx2,tx);
1610             fjy2             = _mm_add_ps(fjy2,ty);
1611             fjz2             = _mm_add_ps(fjz2,tz);
1612
1613             /**************************
1614              * CALCULATE INTERACTIONS *
1615              **************************/
1616
1617             /* COULOMB ELECTROSTATICS */
1618             velec            = _mm_mul_ps(qq23,rinv23);
1619             felec            = _mm_mul_ps(velec,rinvsq23);
1620
1621             fscal            = felec;
1622
1623             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1624
1625             /* Calculate temporary vectorial force */
1626             tx               = _mm_mul_ps(fscal,dx23);
1627             ty               = _mm_mul_ps(fscal,dy23);
1628             tz               = _mm_mul_ps(fscal,dz23);
1629
1630             /* Update vectorial force */
1631             fix2             = _mm_add_ps(fix2,tx);
1632             fiy2             = _mm_add_ps(fiy2,ty);
1633             fiz2             = _mm_add_ps(fiz2,tz);
1634
1635             fjx3             = _mm_add_ps(fjx3,tx);
1636             fjy3             = _mm_add_ps(fjy3,ty);
1637             fjz3             = _mm_add_ps(fjz3,tz);
1638
1639             /**************************
1640              * CALCULATE INTERACTIONS *
1641              **************************/
1642
1643             /* COULOMB ELECTROSTATICS */
1644             velec            = _mm_mul_ps(qq31,rinv31);
1645             felec            = _mm_mul_ps(velec,rinvsq31);
1646
1647             fscal            = felec;
1648
1649             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1650
1651             /* Calculate temporary vectorial force */
1652             tx               = _mm_mul_ps(fscal,dx31);
1653             ty               = _mm_mul_ps(fscal,dy31);
1654             tz               = _mm_mul_ps(fscal,dz31);
1655
1656             /* Update vectorial force */
1657             fix3             = _mm_add_ps(fix3,tx);
1658             fiy3             = _mm_add_ps(fiy3,ty);
1659             fiz3             = _mm_add_ps(fiz3,tz);
1660
1661             fjx1             = _mm_add_ps(fjx1,tx);
1662             fjy1             = _mm_add_ps(fjy1,ty);
1663             fjz1             = _mm_add_ps(fjz1,tz);
1664
1665             /**************************
1666              * CALCULATE INTERACTIONS *
1667              **************************/
1668
1669             /* COULOMB ELECTROSTATICS */
1670             velec            = _mm_mul_ps(qq32,rinv32);
1671             felec            = _mm_mul_ps(velec,rinvsq32);
1672
1673             fscal            = felec;
1674
1675             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1676
1677             /* Calculate temporary vectorial force */
1678             tx               = _mm_mul_ps(fscal,dx32);
1679             ty               = _mm_mul_ps(fscal,dy32);
1680             tz               = _mm_mul_ps(fscal,dz32);
1681
1682             /* Update vectorial force */
1683             fix3             = _mm_add_ps(fix3,tx);
1684             fiy3             = _mm_add_ps(fiy3,ty);
1685             fiz3             = _mm_add_ps(fiz3,tz);
1686
1687             fjx2             = _mm_add_ps(fjx2,tx);
1688             fjy2             = _mm_add_ps(fjy2,ty);
1689             fjz2             = _mm_add_ps(fjz2,tz);
1690
1691             /**************************
1692              * CALCULATE INTERACTIONS *
1693              **************************/
1694
1695             /* COULOMB ELECTROSTATICS */
1696             velec            = _mm_mul_ps(qq33,rinv33);
1697             felec            = _mm_mul_ps(velec,rinvsq33);
1698
1699             fscal            = felec;
1700
1701             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1702
1703             /* Calculate temporary vectorial force */
1704             tx               = _mm_mul_ps(fscal,dx33);
1705             ty               = _mm_mul_ps(fscal,dy33);
1706             tz               = _mm_mul_ps(fscal,dz33);
1707
1708             /* Update vectorial force */
1709             fix3             = _mm_add_ps(fix3,tx);
1710             fiy3             = _mm_add_ps(fiy3,ty);
1711             fiz3             = _mm_add_ps(fiz3,tz);
1712
1713             fjx3             = _mm_add_ps(fjx3,tx);
1714             fjy3             = _mm_add_ps(fjy3,ty);
1715             fjz3             = _mm_add_ps(fjz3,tz);
1716
1717             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1718             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1719             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1720             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1721
1722             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1723                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1724
1725             /* Inner loop uses 243 flops */
1726         }
1727
1728         /* End of innermost loop */
1729
1730         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1731                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1732
1733         /* Increment number of inner iterations */
1734         inneriter                  += j_index_end - j_index_start;
1735
1736         /* Outer loop uses 18 flops */
1737     }
1738
1739     /* Increment number of outer iterations */
1740     outeriter        += nri;
1741
1742     /* Update outer/inner flops */
1743
1744     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);
1745 }