src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecEwSh_VdwNone_GeomW4W4_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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 avx_128_fma_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_128_fma_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            None
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_128_fma_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 AVX_128, 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           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     __m128i          ewitab;
 109     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 110     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 111     real             *ewtab;
 112     __m128           dummy_mask,cutoff_mask;
 113     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 114     __m128           one     = _mm_set1_ps(1.0);
 115     __m128           two     = _mm_set1_ps(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm_set1_ps(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129
 130     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 131     beta             = _mm_set1_ps(fr->ic->ewaldcoeff);
 132     beta2            = _mm_mul_ps(beta,beta);
 133     beta3            = _mm_mul_ps(beta,beta2);
 134     ewtab            = fr->ic->tabq_coul_FDV0;
 135     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 136     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 141     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 142     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 143
 144     jq1              = _mm_set1_ps(charge[inr+1]);
 145     jq2              = _mm_set1_ps(charge[inr+2]);
 146     jq3              = _mm_set1_ps(charge[inr+3]);
 147     qq11             = _mm_mul_ps(iq1,jq1);
 148     qq12             = _mm_mul_ps(iq1,jq2);
 149     qq13             = _mm_mul_ps(iq1,jq3);
 150     qq21             = _mm_mul_ps(iq2,jq1);
 151     qq22             = _mm_mul_ps(iq2,jq2);
 152     qq23             = _mm_mul_ps(iq2,jq3);
 153     qq31             = _mm_mul_ps(iq3,jq1);
 154     qq32             = _mm_mul_ps(iq3,jq2);
 155     qq33             = _mm_mul_ps(iq3,jq3);
 156
 157     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 158     rcutoff_scalar   = fr->rcoulomb;
 159     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 160     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 161
 162     /* Avoid stupid compiler warnings */
 163     jnrA = jnrB = jnrC = jnrD = 0;
 164     j_coord_offsetA = 0;
 165     j_coord_offsetB = 0;
 166     j_coord_offsetC = 0;
 167     j_coord_offsetD = 0;
 168
 169     outeriter        = 0;
 170     inneriter        = 0;
 171
 172     for(iidx=0;iidx<4*DIM;iidx++)
 173     {
 174         scratch[iidx] = 0.0;
 175     }
 176
 177     /* Start outer loop over neighborlists */
 178     for(iidx=0; iidx<nri; iidx++)
 179     {
 180         /* Load shift vector for this list */
 181         i_shift_offset   = DIM*shiftidx[iidx];
 182
 183         /* Load limits for loop over neighbors */
 184         j_index_start    = jindex[iidx];
 185         j_index_end      = jindex[iidx+1];
 186
 187         /* Get outer coordinate index */
 188         inr              = iinr[iidx];
 189         i_coord_offset   = DIM*inr;
 190
 191         /* Load i particle coords and add shift vector */
 192         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 193                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 194
 195         fix1             = _mm_setzero_ps();
 196         fiy1             = _mm_setzero_ps();
 197         fiz1             = _mm_setzero_ps();
 198         fix2             = _mm_setzero_ps();
 199         fiy2             = _mm_setzero_ps();
 200         fiz2             = _mm_setzero_ps();
 201         fix3             = _mm_setzero_ps();
 202         fiy3             = _mm_setzero_ps();
 203         fiz3             = _mm_setzero_ps();
 204
 205         /* Reset potential sums */
 206         velecsum         = _mm_setzero_ps();
 207
 208         /* Start inner kernel loop */
 209         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 210         {
 211
 212             /* Get j neighbor index, and coordinate index */
 213             jnrA             = jjnr[jidx];
 214             jnrB             = jjnr[jidx+1];
 215             jnrC             = jjnr[jidx+2];
 216             jnrD             = jjnr[jidx+3];
 217             j_coord_offsetA  = DIM*jnrA;
 218             j_coord_offsetB  = DIM*jnrB;
 219             j_coord_offsetC  = DIM*jnrC;
 220             j_coord_offsetD  = DIM*jnrD;
 221
 222             /* load j atom coordinates */
 223             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 224                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 225                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 226
 227             /* Calculate displacement vector */
 228             dx11             = _mm_sub_ps(ix1,jx1);
 229             dy11             = _mm_sub_ps(iy1,jy1);
 230             dz11             = _mm_sub_ps(iz1,jz1);
 231             dx12             = _mm_sub_ps(ix1,jx2);
 232             dy12             = _mm_sub_ps(iy1,jy2);
 233             dz12             = _mm_sub_ps(iz1,jz2);
 234             dx13             = _mm_sub_ps(ix1,jx3);
 235             dy13             = _mm_sub_ps(iy1,jy3);
 236             dz13             = _mm_sub_ps(iz1,jz3);
 237             dx21             = _mm_sub_ps(ix2,jx1);
 238             dy21             = _mm_sub_ps(iy2,jy1);
 239             dz21             = _mm_sub_ps(iz2,jz1);
 240             dx22             = _mm_sub_ps(ix2,jx2);
 241             dy22             = _mm_sub_ps(iy2,jy2);
 242             dz22             = _mm_sub_ps(iz2,jz2);
 243             dx23             = _mm_sub_ps(ix2,jx3);
 244             dy23             = _mm_sub_ps(iy2,jy3);
 245             dz23             = _mm_sub_ps(iz2,jz3);
 246             dx31             = _mm_sub_ps(ix3,jx1);
 247             dy31             = _mm_sub_ps(iy3,jy1);
 248             dz31             = _mm_sub_ps(iz3,jz1);
 249             dx32             = _mm_sub_ps(ix3,jx2);
 250             dy32             = _mm_sub_ps(iy3,jy2);
 251             dz32             = _mm_sub_ps(iz3,jz2);
 252             dx33             = _mm_sub_ps(ix3,jx3);
 253             dy33             = _mm_sub_ps(iy3,jy3);
 254             dz33             = _mm_sub_ps(iz3,jz3);
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 258             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 259             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 260             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 261             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 262             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 263             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 264             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 265             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 266
 267             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 268             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 269             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 270             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 271             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 272             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 273             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 274             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 275             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 276
 277             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 278             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 279             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 280             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 281             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 282             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 283             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 284             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 285             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 286
 287             fjx1             = _mm_setzero_ps();
 288             fjy1             = _mm_setzero_ps();
 289             fjz1             = _mm_setzero_ps();
 290             fjx2             = _mm_setzero_ps();
 291             fjy2             = _mm_setzero_ps();
 292             fjz2             = _mm_setzero_ps();
 293             fjx3             = _mm_setzero_ps();
 294             fjy3             = _mm_setzero_ps();
 295             fjz3             = _mm_setzero_ps();
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             if (gmx_mm_any_lt(rsq11,rcutoff2))
 302             {
 303
 304             r11              = _mm_mul_ps(rsq11,rinv11);
 305
 306             /* EWALD ELECTROSTATICS */
 307
 308             /* Analytical PME correction */
 309             zeta2            = _mm_mul_ps(beta2,rsq11);
 310             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
 311             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 312             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 313             felec            = _mm_mul_ps(qq11,felec);
 314             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 315             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
 316             velec            = _mm_mul_ps(qq11,velec);
 317
 318             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 319
 320             /* Update potential sum for this i atom from the interaction with this j atom. */
 321             velec            = _mm_and_ps(velec,cutoff_mask);
 322             velecsum         = _mm_add_ps(velecsum,velec);
 323
 324             fscal            = felec;
 325
 326             fscal            = _mm_and_ps(fscal,cutoff_mask);
 327
 328              /* Update vectorial force */
 329             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 330             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 331             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 332
 333             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 334             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 335             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 336
 337             }
 338
 339             /**************************
 340              * CALCULATE INTERACTIONS *
 341              **************************/
 342
 343             if (gmx_mm_any_lt(rsq12,rcutoff2))
 344             {
 345
 346             r12              = _mm_mul_ps(rsq12,rinv12);
 347
 348             /* EWALD ELECTROSTATICS */
 349
 350             /* Analytical PME correction */
 351             zeta2            = _mm_mul_ps(beta2,rsq12);
 352             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
 353             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 354             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 355             felec            = _mm_mul_ps(qq12,felec);
 356             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 357             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
 358             velec            = _mm_mul_ps(qq12,velec);
 359
 360             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             velec            = _mm_and_ps(velec,cutoff_mask);
 364             velecsum         = _mm_add_ps(velecsum,velec);
 365
 366             fscal            = felec;
 367
 368             fscal            = _mm_and_ps(fscal,cutoff_mask);
 369
 370              /* Update vectorial force */
 371             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 372             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 373             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 374
 375             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 376             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 377             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 378
 379             }
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             if (gmx_mm_any_lt(rsq13,rcutoff2))
 386             {
 387
 388             r13              = _mm_mul_ps(rsq13,rinv13);
 389
 390             /* EWALD ELECTROSTATICS */
 391
 392             /* Analytical PME correction */
 393             zeta2            = _mm_mul_ps(beta2,rsq13);
 394             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
 395             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 396             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 397             felec            = _mm_mul_ps(qq13,felec);
 398             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 399             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
 400             velec            = _mm_mul_ps(qq13,velec);
 401
 402             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
 403
 404             /* Update potential sum for this i atom from the interaction with this j atom. */
 405             velec            = _mm_and_ps(velec,cutoff_mask);
 406             velecsum         = _mm_add_ps(velecsum,velec);
 407
 408             fscal            = felec;
 409
 410             fscal            = _mm_and_ps(fscal,cutoff_mask);
 411
 412              /* Update vectorial force */
 413             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 414             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 415             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 416
 417             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 418             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 419             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 420
 421             }
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             if (gmx_mm_any_lt(rsq21,rcutoff2))
 428             {
 429
 430             r21              = _mm_mul_ps(rsq21,rinv21);
 431
 432             /* EWALD ELECTROSTATICS */
 433
 434             /* Analytical PME correction */
 435             zeta2            = _mm_mul_ps(beta2,rsq21);
 436             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
 437             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 438             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 439             felec            = _mm_mul_ps(qq21,felec);
 440             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 441             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
 442             velec            = _mm_mul_ps(qq21,velec);
 443
 444             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 445
 446             /* Update potential sum for this i atom from the interaction with this j atom. */
 447             velec            = _mm_and_ps(velec,cutoff_mask);
 448             velecsum         = _mm_add_ps(velecsum,velec);
 449
 450             fscal            = felec;
 451
 452             fscal            = _mm_and_ps(fscal,cutoff_mask);
 453
 454              /* Update vectorial force */
 455             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 456             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 457             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 458
 459             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 460             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 461             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 462
 463             }
 464
 465             /**************************
 466              * CALCULATE INTERACTIONS *
 467              **************************/
 468
 469             if (gmx_mm_any_lt(rsq22,rcutoff2))
 470             {
 471
 472             r22              = _mm_mul_ps(rsq22,rinv22);
 473
 474             /* EWALD ELECTROSTATICS */
 475
 476             /* Analytical PME correction */
 477             zeta2            = _mm_mul_ps(beta2,rsq22);
 478             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
 479             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 480             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 481             felec            = _mm_mul_ps(qq22,felec);
 482             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 483             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
 484             velec            = _mm_mul_ps(qq22,velec);
 485
 486             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 487
 488             /* Update potential sum for this i atom from the interaction with this j atom. */
 489             velec            = _mm_and_ps(velec,cutoff_mask);
 490             velecsum         = _mm_add_ps(velecsum,velec);
 491
 492             fscal            = felec;
 493
 494             fscal            = _mm_and_ps(fscal,cutoff_mask);
 495
 496              /* Update vectorial force */
 497             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 498             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 499             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 500
 501             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 502             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 503             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 504
 505             }
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             if (gmx_mm_any_lt(rsq23,rcutoff2))
 512             {
 513
 514             r23              = _mm_mul_ps(rsq23,rinv23);
 515
 516             /* EWALD ELECTROSTATICS */
 517
 518             /* Analytical PME correction */
 519             zeta2            = _mm_mul_ps(beta2,rsq23);
 520             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
 521             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 522             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 523             felec            = _mm_mul_ps(qq23,felec);
 524             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 525             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
 526             velec            = _mm_mul_ps(qq23,velec);
 527
 528             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
 529
 530             /* Update potential sum for this i atom from the interaction with this j atom. */
 531             velec            = _mm_and_ps(velec,cutoff_mask);
 532             velecsum         = _mm_add_ps(velecsum,velec);
 533
 534             fscal            = felec;
 535
 536             fscal            = _mm_and_ps(fscal,cutoff_mask);
 537
 538              /* Update vectorial force */
 539             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 540             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 541             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 542
 543             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 544             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 545             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 546
 547             }
 548
 549             /**************************
 550              * CALCULATE INTERACTIONS *
 551              **************************/
 552
 553             if (gmx_mm_any_lt(rsq31,rcutoff2))
 554             {
 555
 556             r31              = _mm_mul_ps(rsq31,rinv31);
 557
 558             /* EWALD ELECTROSTATICS */
 559
 560             /* Analytical PME correction */
 561             zeta2            = _mm_mul_ps(beta2,rsq31);
 562             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
 563             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 564             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 565             felec            = _mm_mul_ps(qq31,felec);
 566             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 567             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
 568             velec            = _mm_mul_ps(qq31,velec);
 569
 570             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
 571
 572             /* Update potential sum for this i atom from the interaction with this j atom. */
 573             velec            = _mm_and_ps(velec,cutoff_mask);
 574             velecsum         = _mm_add_ps(velecsum,velec);
 575
 576             fscal            = felec;
 577
 578             fscal            = _mm_and_ps(fscal,cutoff_mask);
 579
 580              /* Update vectorial force */
 581             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 582             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 583             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 584
 585             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 586             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 587             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 588
 589             }
 590
 591             /**************************
 592              * CALCULATE INTERACTIONS *
 593              **************************/
 594
 595             if (gmx_mm_any_lt(rsq32,rcutoff2))
 596             {
 597
 598             r32              = _mm_mul_ps(rsq32,rinv32);
 599
 600             /* EWALD ELECTROSTATICS */
 601
 602             /* Analytical PME correction */
 603             zeta2            = _mm_mul_ps(beta2,rsq32);
 604             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
 605             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 606             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 607             felec            = _mm_mul_ps(qq32,felec);
 608             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 609             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
 610             velec            = _mm_mul_ps(qq32,velec);
 611
 612             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
 613
 614             /* Update potential sum for this i atom from the interaction with this j atom. */
 615             velec            = _mm_and_ps(velec,cutoff_mask);
 616             velecsum         = _mm_add_ps(velecsum,velec);
 617
 618             fscal            = felec;
 619
 620             fscal            = _mm_and_ps(fscal,cutoff_mask);
 621
 622              /* Update vectorial force */
 623             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 624             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 625             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 626
 627             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 628             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 629             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 630
 631             }
 632
 633             /**************************
 634              * CALCULATE INTERACTIONS *
 635              **************************/
 636
 637             if (gmx_mm_any_lt(rsq33,rcutoff2))
 638             {
 639
 640             r33              = _mm_mul_ps(rsq33,rinv33);
 641
 642             /* EWALD ELECTROSTATICS */
 643
 644             /* Analytical PME correction */
 645             zeta2            = _mm_mul_ps(beta2,rsq33);
 646             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
 647             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 648             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 649             felec            = _mm_mul_ps(qq33,felec);
 650             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 651             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
 652             velec            = _mm_mul_ps(qq33,velec);
 653
 654             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
 655
 656             /* Update potential sum for this i atom from the interaction with this j atom. */
 657             velec            = _mm_and_ps(velec,cutoff_mask);
 658             velecsum         = _mm_add_ps(velecsum,velec);
 659
 660             fscal            = felec;
 661
 662             fscal            = _mm_and_ps(fscal,cutoff_mask);
 663
 664              /* Update vectorial force */
 665             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 666             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 667             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 668
 669             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 670             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 671             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 672
 673             }
 674
 675             fjptrA             = f+j_coord_offsetA;
 676             fjptrB             = f+j_coord_offsetB;
 677             fjptrC             = f+j_coord_offsetC;
 678             fjptrD             = f+j_coord_offsetD;
 679
 680             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 681                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 682
 683             /* Inner loop uses 297 flops */
 684         }
 685
 686         if(jidx<j_index_end)
 687         {
 688
 689             /* Get j neighbor index, and coordinate index */
 690             jnrlistA         = jjnr[jidx];
 691             jnrlistB         = jjnr[jidx+1];
 692             jnrlistC         = jjnr[jidx+2];
 693             jnrlistD         = jjnr[jidx+3];
 694             /* Sign of each element will be negative for non-real atoms.
 695              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 696              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 697              */
 698             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 699             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 700             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 701             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 702             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 703             j_coord_offsetA  = DIM*jnrA;
 704             j_coord_offsetB  = DIM*jnrB;
 705             j_coord_offsetC  = DIM*jnrC;
 706             j_coord_offsetD  = DIM*jnrD;
 707
 708             /* load j atom coordinates */
 709             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 710                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 711                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 712
 713             /* Calculate displacement vector */
 714             dx11             = _mm_sub_ps(ix1,jx1);
 715             dy11             = _mm_sub_ps(iy1,jy1);
 716             dz11             = _mm_sub_ps(iz1,jz1);
 717             dx12             = _mm_sub_ps(ix1,jx2);
 718             dy12             = _mm_sub_ps(iy1,jy2);
 719             dz12             = _mm_sub_ps(iz1,jz2);
 720             dx13             = _mm_sub_ps(ix1,jx3);
 721             dy13             = _mm_sub_ps(iy1,jy3);
 722             dz13             = _mm_sub_ps(iz1,jz3);
 723             dx21             = _mm_sub_ps(ix2,jx1);
 724             dy21             = _mm_sub_ps(iy2,jy1);
 725             dz21             = _mm_sub_ps(iz2,jz1);
 726             dx22             = _mm_sub_ps(ix2,jx2);
 727             dy22             = _mm_sub_ps(iy2,jy2);
 728             dz22             = _mm_sub_ps(iz2,jz2);
 729             dx23             = _mm_sub_ps(ix2,jx3);
 730             dy23             = _mm_sub_ps(iy2,jy3);
 731             dz23             = _mm_sub_ps(iz2,jz3);
 732             dx31             = _mm_sub_ps(ix3,jx1);
 733             dy31             = _mm_sub_ps(iy3,jy1);
 734             dz31             = _mm_sub_ps(iz3,jz1);
 735             dx32             = _mm_sub_ps(ix3,jx2);
 736             dy32             = _mm_sub_ps(iy3,jy2);
 737             dz32             = _mm_sub_ps(iz3,jz2);
 738             dx33             = _mm_sub_ps(ix3,jx3);
 739             dy33             = _mm_sub_ps(iy3,jy3);
 740             dz33             = _mm_sub_ps(iz3,jz3);
 741
 742             /* Calculate squared distance and things based on it */
 743             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 744             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 745             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 746             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 747             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 748             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 749             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 750             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 751             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 752
 753             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 754             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 755             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 756             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 757             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 758             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 759             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 760             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 761             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 762
 763             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 764             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 765             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 766             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 767             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 768             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 769             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 770             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 771             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 772
 773             fjx1             = _mm_setzero_ps();
 774             fjy1             = _mm_setzero_ps();
 775             fjz1             = _mm_setzero_ps();
 776             fjx2             = _mm_setzero_ps();
 777             fjy2             = _mm_setzero_ps();
 778             fjz2             = _mm_setzero_ps();
 779             fjx3             = _mm_setzero_ps();
 780             fjy3             = _mm_setzero_ps();
 781             fjz3             = _mm_setzero_ps();
 782
 783             /**************************
 784              * CALCULATE INTERACTIONS *
 785              **************************/
 786
 787             if (gmx_mm_any_lt(rsq11,rcutoff2))
 788             {
 789
 790             r11              = _mm_mul_ps(rsq11,rinv11);
 791             r11              = _mm_andnot_ps(dummy_mask,r11);
 792
 793             /* EWALD ELECTROSTATICS */
 794
 795             /* Analytical PME correction */
 796             zeta2            = _mm_mul_ps(beta2,rsq11);
 797             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
 798             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 799             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 800             felec            = _mm_mul_ps(qq11,felec);
 801             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 802             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
 803             velec            = _mm_mul_ps(qq11,velec);
 804
 805             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 806
 807             /* Update potential sum for this i atom from the interaction with this j atom. */
 808             velec            = _mm_and_ps(velec,cutoff_mask);
 809             velec            = _mm_andnot_ps(dummy_mask,velec);
 810             velecsum         = _mm_add_ps(velecsum,velec);
 811
 812             fscal            = felec;
 813
 814             fscal            = _mm_and_ps(fscal,cutoff_mask);
 815
 816             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 817
 818              /* Update vectorial force */
 819             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 820             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 821             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 822
 823             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 824             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 825             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 826
 827             }
 828
 829             /**************************
 830              * CALCULATE INTERACTIONS *
 831              **************************/
 832
 833             if (gmx_mm_any_lt(rsq12,rcutoff2))
 834             {
 835
 836             r12              = _mm_mul_ps(rsq12,rinv12);
 837             r12              = _mm_andnot_ps(dummy_mask,r12);
 838
 839             /* EWALD ELECTROSTATICS */
 840
 841             /* Analytical PME correction */
 842             zeta2            = _mm_mul_ps(beta2,rsq12);
 843             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
 844             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 845             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 846             felec            = _mm_mul_ps(qq12,felec);
 847             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 848             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
 849             velec            = _mm_mul_ps(qq12,velec);
 850
 851             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 852
 853             /* Update potential sum for this i atom from the interaction with this j atom. */
 854             velec            = _mm_and_ps(velec,cutoff_mask);
 855             velec            = _mm_andnot_ps(dummy_mask,velec);
 856             velecsum         = _mm_add_ps(velecsum,velec);
 857
 858             fscal            = felec;
 859
 860             fscal            = _mm_and_ps(fscal,cutoff_mask);
 861
 862             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 863
 864              /* Update vectorial force */
 865             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 866             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 867             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 868
 869             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 870             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 871             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 872
 873             }
 874
 875             /**************************
 876              * CALCULATE INTERACTIONS *
 877              **************************/
 878
 879             if (gmx_mm_any_lt(rsq13,rcutoff2))
 880             {
 881
 882             r13              = _mm_mul_ps(rsq13,rinv13);
 883             r13              = _mm_andnot_ps(dummy_mask,r13);
 884
 885             /* EWALD ELECTROSTATICS */
 886
 887             /* Analytical PME correction */
 888             zeta2            = _mm_mul_ps(beta2,rsq13);
 889             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
 890             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 891             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 892             felec            = _mm_mul_ps(qq13,felec);
 893             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 894             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv13,sh_ewald));
 895             velec            = _mm_mul_ps(qq13,velec);
 896
 897             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
 898
 899             /* Update potential sum for this i atom from the interaction with this j atom. */
 900             velec            = _mm_and_ps(velec,cutoff_mask);
 901             velec            = _mm_andnot_ps(dummy_mask,velec);
 902             velecsum         = _mm_add_ps(velecsum,velec);
 903
 904             fscal            = felec;
 905
 906             fscal            = _mm_and_ps(fscal,cutoff_mask);
 907
 908             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 909
 910              /* Update vectorial force */
 911             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 912             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 913             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 914
 915             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 916             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 917             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 918
 919             }
 920
 921             /**************************
 922              * CALCULATE INTERACTIONS *
 923              **************************/
 924
 925             if (gmx_mm_any_lt(rsq21,rcutoff2))
 926             {
 927
 928             r21              = _mm_mul_ps(rsq21,rinv21);
 929             r21              = _mm_andnot_ps(dummy_mask,r21);
 930
 931             /* EWALD ELECTROSTATICS */
 932
 933             /* Analytical PME correction */
 934             zeta2            = _mm_mul_ps(beta2,rsq21);
 935             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
 936             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 937             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 938             felec            = _mm_mul_ps(qq21,felec);
 939             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 940             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
 941             velec            = _mm_mul_ps(qq21,velec);
 942
 943             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 944
 945             /* Update potential sum for this i atom from the interaction with this j atom. */
 946             velec            = _mm_and_ps(velec,cutoff_mask);
 947             velec            = _mm_andnot_ps(dummy_mask,velec);
 948             velecsum         = _mm_add_ps(velecsum,velec);
 949
 950             fscal            = felec;
 951
 952             fscal            = _mm_and_ps(fscal,cutoff_mask);
 953
 954             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 955
 956              /* Update vectorial force */
 957             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 958             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 959             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 960
 961             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 962             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 963             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 964
 965             }
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             if (gmx_mm_any_lt(rsq22,rcutoff2))
 972             {
 973
 974             r22              = _mm_mul_ps(rsq22,rinv22);
 975             r22              = _mm_andnot_ps(dummy_mask,r22);
 976
 977             /* EWALD ELECTROSTATICS */
 978
 979             /* Analytical PME correction */
 980             zeta2            = _mm_mul_ps(beta2,rsq22);
 981             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
 982             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 983             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 984             felec            = _mm_mul_ps(qq22,felec);
 985             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 986             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
 987             velec            = _mm_mul_ps(qq22,velec);
 988
 989             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 990
 991             /* Update potential sum for this i atom from the interaction with this j atom. */
 992             velec            = _mm_and_ps(velec,cutoff_mask);
 993             velec            = _mm_andnot_ps(dummy_mask,velec);
 994             velecsum         = _mm_add_ps(velecsum,velec);
 995
 996             fscal            = felec;
 997
 998             fscal            = _mm_and_ps(fscal,cutoff_mask);
 999
1000             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1001
1002              /* Update vectorial force */
1003             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1004             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1005             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1006
1007             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1008             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1009             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1010
1011             }
1012
1013             /**************************
1014              * CALCULATE INTERACTIONS *
1015              **************************/
1016
1017             if (gmx_mm_any_lt(rsq23,rcutoff2))
1018             {
1019
1020             r23              = _mm_mul_ps(rsq23,rinv23);
1021             r23              = _mm_andnot_ps(dummy_mask,r23);
1022
1023             /* EWALD ELECTROSTATICS */
1024
1025             /* Analytical PME correction */
1026             zeta2            = _mm_mul_ps(beta2,rsq23);
1027             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
1028             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1029             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1030             felec            = _mm_mul_ps(qq23,felec);
1031             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1032             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv23,sh_ewald));
1033             velec            = _mm_mul_ps(qq23,velec);
1034
1035             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
1036
1037             /* Update potential sum for this i atom from the interaction with this j atom. */
1038             velec            = _mm_and_ps(velec,cutoff_mask);
1039             velec            = _mm_andnot_ps(dummy_mask,velec);
1040             velecsum         = _mm_add_ps(velecsum,velec);
1041
1042             fscal            = felec;
1043
1044             fscal            = _mm_and_ps(fscal,cutoff_mask);
1045
1046             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1047
1048              /* Update vectorial force */
1049             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1050             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1051             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1052
1053             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1054             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1055             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1056
1057             }
1058
1059             /**************************
1060              * CALCULATE INTERACTIONS *
1061              **************************/
1062
1063             if (gmx_mm_any_lt(rsq31,rcutoff2))
1064             {
1065
1066             r31              = _mm_mul_ps(rsq31,rinv31);
1067             r31              = _mm_andnot_ps(dummy_mask,r31);
1068
1069             /* EWALD ELECTROSTATICS */
1070
1071             /* Analytical PME correction */
1072             zeta2            = _mm_mul_ps(beta2,rsq31);
1073             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
1074             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1075             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1076             felec            = _mm_mul_ps(qq31,felec);
1077             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1078             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv31,sh_ewald));
1079             velec            = _mm_mul_ps(qq31,velec);
1080
1081             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
1082
1083             /* Update potential sum for this i atom from the interaction with this j atom. */
1084             velec            = _mm_and_ps(velec,cutoff_mask);
1085             velec            = _mm_andnot_ps(dummy_mask,velec);
1086             velecsum         = _mm_add_ps(velecsum,velec);
1087
1088             fscal            = felec;
1089
1090             fscal            = _mm_and_ps(fscal,cutoff_mask);
1091
1092             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1093
1094              /* Update vectorial force */
1095             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1096             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1097             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1098
1099             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1100             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1101             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1102
1103             }
1104
1105             /**************************
1106              * CALCULATE INTERACTIONS *
1107              **************************/
1108
1109             if (gmx_mm_any_lt(rsq32,rcutoff2))
1110             {
1111
1112             r32              = _mm_mul_ps(rsq32,rinv32);
1113             r32              = _mm_andnot_ps(dummy_mask,r32);
1114
1115             /* EWALD ELECTROSTATICS */
1116
1117             /* Analytical PME correction */
1118             zeta2            = _mm_mul_ps(beta2,rsq32);
1119             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
1120             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1121             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1122             felec            = _mm_mul_ps(qq32,felec);
1123             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1124             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv32,sh_ewald));
1125             velec            = _mm_mul_ps(qq32,velec);
1126
1127             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
1128
1129             /* Update potential sum for this i atom from the interaction with this j atom. */
1130             velec            = _mm_and_ps(velec,cutoff_mask);
1131             velec            = _mm_andnot_ps(dummy_mask,velec);
1132             velecsum         = _mm_add_ps(velecsum,velec);
1133
1134             fscal            = felec;
1135
1136             fscal            = _mm_and_ps(fscal,cutoff_mask);
1137
1138             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1139
1140              /* Update vectorial force */
1141             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1142             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1143             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1144
1145             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1146             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1147             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1148
1149             }
1150
1151             /**************************
1152              * CALCULATE INTERACTIONS *
1153              **************************/
1154
1155             if (gmx_mm_any_lt(rsq33,rcutoff2))
1156             {
1157
1158             r33              = _mm_mul_ps(rsq33,rinv33);
1159             r33              = _mm_andnot_ps(dummy_mask,r33);
1160
1161             /* EWALD ELECTROSTATICS */
1162
1163             /* Analytical PME correction */
1164             zeta2            = _mm_mul_ps(beta2,rsq33);
1165             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
1166             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1167             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1168             felec            = _mm_mul_ps(qq33,felec);
1169             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1170             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv33,sh_ewald));
1171             velec            = _mm_mul_ps(qq33,velec);
1172
1173             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
1174
1175             /* Update potential sum for this i atom from the interaction with this j atom. */
1176             velec            = _mm_and_ps(velec,cutoff_mask);
1177             velec            = _mm_andnot_ps(dummy_mask,velec);
1178             velecsum         = _mm_add_ps(velecsum,velec);
1179
1180             fscal            = felec;
1181
1182             fscal            = _mm_and_ps(fscal,cutoff_mask);
1183
1184             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1185
1186              /* Update vectorial force */
1187             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1188             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1189             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1190
1191             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1192             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1193             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1194
1195             }
1196
1197             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1198             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1199             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1200             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1201
1202             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1203                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1204
1205             /* Inner loop uses 306 flops */
1206         }
1207
1208         /* End of innermost loop */
1209
1210         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1211                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1212
1213         ggid                        = gid[iidx];
1214         /* Update potential energies */
1215         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1216
1217         /* Increment number of inner iterations */
1218         inneriter                  += j_index_end - j_index_start;
1219
1220         /* Outer loop uses 19 flops */
1221     }
1222
1223     /* Increment number of outer iterations */
1224     outeriter        += nri;
1225
1226     /* Update outer/inner flops */
1227
1228     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*306);
1229 }
1230 /*
1231  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_128_fma_single
1232  * Electrostatics interaction: Ewald
1233  * VdW interaction:            None
1234  * Geometry:                   Water4-Water4
1235  * Calculate force/pot:        Force
1236  */
1237 void
1238 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_128_fma_single
1239                     (t_nblist                    * gmx_restrict       nlist,
1240                      rvec                        * gmx_restrict          xx,
1241                      rvec                        * gmx_restrict          ff,
1242                      t_forcerec                  * gmx_restrict          fr,
1243                      t_mdatoms                   * gmx_restrict     mdatoms,
1244                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1245                      t_nrnb                      * gmx_restrict        nrnb)
1246 {
1247     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1248      * just 0 for non-waters.
1249      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1250      * jnr indices corresponding to data put in the four positions in the SIMD register.
1251      */
1252     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1253     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1254     int              jnrA,jnrB,jnrC,jnrD;
1255     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1256     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1257     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1258     real             rcutoff_scalar;
1259     real             *shiftvec,*fshift,*x,*f;
1260     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1261     real             scratch[4*DIM];
1262     __m128           fscal,rcutoff,rcutoff2,jidxall;
1263     int              vdwioffset1;
1264     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1265     int              vdwioffset2;
1266     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1267     int              vdwioffset3;
1268     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1269     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1270     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1271     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1272     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1273     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1274     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1275     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1276     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1277     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1278     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1279     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1280     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1281     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1282     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1283     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1284     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1285     real             *charge;
1286     __m128i          ewitab;
1287     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1288     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1289     real             *ewtab;
1290     __m128           dummy_mask,cutoff_mask;
1291     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1292     __m128           one     = _mm_set1_ps(1.0);
1293     __m128           two     = _mm_set1_ps(2.0);
1294     x                = xx[0];
1295     f                = ff[0];
1296
1297     nri              = nlist->nri;
1298     iinr             = nlist->iinr;
1299     jindex           = nlist->jindex;
1300     jjnr             = nlist->jjnr;
1301     shiftidx         = nlist->shift;
1302     gid              = nlist->gid;
1303     shiftvec         = fr->shift_vec[0];
1304     fshift           = fr->fshift[0];
1305     facel            = _mm_set1_ps(fr->epsfac);
1306     charge           = mdatoms->chargeA;
1307
1308     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1309     beta             = _mm_set1_ps(fr->ic->ewaldcoeff);
1310     beta2            = _mm_mul_ps(beta,beta);
1311     beta3            = _mm_mul_ps(beta,beta2);
1312     ewtab            = fr->ic->tabq_coul_F;
1313     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1314     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1315
1316     /* Setup water-specific parameters */
1317     inr              = nlist->iinr[0];
1318     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1319     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1320     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1321
1322     jq1              = _mm_set1_ps(charge[inr+1]);
1323     jq2              = _mm_set1_ps(charge[inr+2]);
1324     jq3              = _mm_set1_ps(charge[inr+3]);
1325     qq11             = _mm_mul_ps(iq1,jq1);
1326     qq12             = _mm_mul_ps(iq1,jq2);
1327     qq13             = _mm_mul_ps(iq1,jq3);
1328     qq21             = _mm_mul_ps(iq2,jq1);
1329     qq22             = _mm_mul_ps(iq2,jq2);
1330     qq23             = _mm_mul_ps(iq2,jq3);
1331     qq31             = _mm_mul_ps(iq3,jq1);
1332     qq32             = _mm_mul_ps(iq3,jq2);
1333     qq33             = _mm_mul_ps(iq3,jq3);
1334
1335     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1336     rcutoff_scalar   = fr->rcoulomb;
1337     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1338     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1339
1340     /* Avoid stupid compiler warnings */
1341     jnrA = jnrB = jnrC = jnrD = 0;
1342     j_coord_offsetA = 0;
1343     j_coord_offsetB = 0;
1344     j_coord_offsetC = 0;
1345     j_coord_offsetD = 0;
1346
1347     outeriter        = 0;
1348     inneriter        = 0;
1349
1350     for(iidx=0;iidx<4*DIM;iidx++)
1351     {
1352         scratch[iidx] = 0.0;
1353     }
1354
1355     /* Start outer loop over neighborlists */
1356     for(iidx=0; iidx<nri; iidx++)
1357     {
1358         /* Load shift vector for this list */
1359         i_shift_offset   = DIM*shiftidx[iidx];
1360
1361         /* Load limits for loop over neighbors */
1362         j_index_start    = jindex[iidx];
1363         j_index_end      = jindex[iidx+1];
1364
1365         /* Get outer coordinate index */
1366         inr              = iinr[iidx];
1367         i_coord_offset   = DIM*inr;
1368
1369         /* Load i particle coords and add shift vector */
1370         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1371                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1372
1373         fix1             = _mm_setzero_ps();
1374         fiy1             = _mm_setzero_ps();
1375         fiz1             = _mm_setzero_ps();
1376         fix2             = _mm_setzero_ps();
1377         fiy2             = _mm_setzero_ps();
1378         fiz2             = _mm_setzero_ps();
1379         fix3             = _mm_setzero_ps();
1380         fiy3             = _mm_setzero_ps();
1381         fiz3             = _mm_setzero_ps();
1382
1383         /* Start inner kernel loop */
1384         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1385         {
1386
1387             /* Get j neighbor index, and coordinate index */
1388             jnrA             = jjnr[jidx];
1389             jnrB             = jjnr[jidx+1];
1390             jnrC             = jjnr[jidx+2];
1391             jnrD             = jjnr[jidx+3];
1392             j_coord_offsetA  = DIM*jnrA;
1393             j_coord_offsetB  = DIM*jnrB;
1394             j_coord_offsetC  = DIM*jnrC;
1395             j_coord_offsetD  = DIM*jnrD;
1396
1397             /* load j atom coordinates */
1398             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1399                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1400                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1401
1402             /* Calculate displacement vector */
1403             dx11             = _mm_sub_ps(ix1,jx1);
1404             dy11             = _mm_sub_ps(iy1,jy1);
1405             dz11             = _mm_sub_ps(iz1,jz1);
1406             dx12             = _mm_sub_ps(ix1,jx2);
1407             dy12             = _mm_sub_ps(iy1,jy2);
1408             dz12             = _mm_sub_ps(iz1,jz2);
1409             dx13             = _mm_sub_ps(ix1,jx3);
1410             dy13             = _mm_sub_ps(iy1,jy3);
1411             dz13             = _mm_sub_ps(iz1,jz3);
1412             dx21             = _mm_sub_ps(ix2,jx1);
1413             dy21             = _mm_sub_ps(iy2,jy1);
1414             dz21             = _mm_sub_ps(iz2,jz1);
1415             dx22             = _mm_sub_ps(ix2,jx2);
1416             dy22             = _mm_sub_ps(iy2,jy2);
1417             dz22             = _mm_sub_ps(iz2,jz2);
1418             dx23             = _mm_sub_ps(ix2,jx3);
1419             dy23             = _mm_sub_ps(iy2,jy3);
1420             dz23             = _mm_sub_ps(iz2,jz3);
1421             dx31             = _mm_sub_ps(ix3,jx1);
1422             dy31             = _mm_sub_ps(iy3,jy1);
1423             dz31             = _mm_sub_ps(iz3,jz1);
1424             dx32             = _mm_sub_ps(ix3,jx2);
1425             dy32             = _mm_sub_ps(iy3,jy2);
1426             dz32             = _mm_sub_ps(iz3,jz2);
1427             dx33             = _mm_sub_ps(ix3,jx3);
1428             dy33             = _mm_sub_ps(iy3,jy3);
1429             dz33             = _mm_sub_ps(iz3,jz3);
1430
1431             /* Calculate squared distance and things based on it */
1432             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1433             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1434             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1435             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1436             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1437             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1438             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1439             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1440             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1441
1442             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1443             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1444             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1445             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1446             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1447             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1448             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1449             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1450             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1451
1452             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1453             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1454             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1455             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1456             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1457             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1458             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1459             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1460             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1461
1462             fjx1             = _mm_setzero_ps();
1463             fjy1             = _mm_setzero_ps();
1464             fjz1             = _mm_setzero_ps();
1465             fjx2             = _mm_setzero_ps();
1466             fjy2             = _mm_setzero_ps();
1467             fjz2             = _mm_setzero_ps();
1468             fjx3             = _mm_setzero_ps();
1469             fjy3             = _mm_setzero_ps();
1470             fjz3             = _mm_setzero_ps();
1471
1472             /**************************
1473              * CALCULATE INTERACTIONS *
1474              **************************/
1475
1476             if (gmx_mm_any_lt(rsq11,rcutoff2))
1477             {
1478
1479             r11              = _mm_mul_ps(rsq11,rinv11);
1480
1481             /* EWALD ELECTROSTATICS */
1482
1483             /* Analytical PME correction */
1484             zeta2            = _mm_mul_ps(beta2,rsq11);
1485             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
1486             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1487             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1488             felec            = _mm_mul_ps(qq11,felec);
1489
1490             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1491
1492             fscal            = felec;
1493
1494             fscal            = _mm_and_ps(fscal,cutoff_mask);
1495
1496              /* Update vectorial force */
1497             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1498             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1499             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1500
1501             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1502             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1503             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1504
1505             }
1506
1507             /**************************
1508              * CALCULATE INTERACTIONS *
1509              **************************/
1510
1511             if (gmx_mm_any_lt(rsq12,rcutoff2))
1512             {
1513
1514             r12              = _mm_mul_ps(rsq12,rinv12);
1515
1516             /* EWALD ELECTROSTATICS */
1517
1518             /* Analytical PME correction */
1519             zeta2            = _mm_mul_ps(beta2,rsq12);
1520             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
1521             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1522             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1523             felec            = _mm_mul_ps(qq12,felec);
1524
1525             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1526
1527             fscal            = felec;
1528
1529             fscal            = _mm_and_ps(fscal,cutoff_mask);
1530
1531              /* Update vectorial force */
1532             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1533             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1534             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1535
1536             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1537             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1538             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1539
1540             }
1541
1542             /**************************
1543              * CALCULATE INTERACTIONS *
1544              **************************/
1545
1546             if (gmx_mm_any_lt(rsq13,rcutoff2))
1547             {
1548
1549             r13              = _mm_mul_ps(rsq13,rinv13);
1550
1551             /* EWALD ELECTROSTATICS */
1552
1553             /* Analytical PME correction */
1554             zeta2            = _mm_mul_ps(beta2,rsq13);
1555             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
1556             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1557             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1558             felec            = _mm_mul_ps(qq13,felec);
1559
1560             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
1561
1562             fscal            = felec;
1563
1564             fscal            = _mm_and_ps(fscal,cutoff_mask);
1565
1566              /* Update vectorial force */
1567             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1568             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1569             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1570
1571             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1572             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1573             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1574
1575             }
1576
1577             /**************************
1578              * CALCULATE INTERACTIONS *
1579              **************************/
1580
1581             if (gmx_mm_any_lt(rsq21,rcutoff2))
1582             {
1583
1584             r21              = _mm_mul_ps(rsq21,rinv21);
1585
1586             /* EWALD ELECTROSTATICS */
1587
1588             /* Analytical PME correction */
1589             zeta2            = _mm_mul_ps(beta2,rsq21);
1590             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
1591             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1592             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1593             felec            = _mm_mul_ps(qq21,felec);
1594
1595             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1596
1597             fscal            = felec;
1598
1599             fscal            = _mm_and_ps(fscal,cutoff_mask);
1600
1601              /* Update vectorial force */
1602             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1603             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1604             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1605
1606             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1607             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1608             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1609
1610             }
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             if (gmx_mm_any_lt(rsq22,rcutoff2))
1617             {
1618
1619             r22              = _mm_mul_ps(rsq22,rinv22);
1620
1621             /* EWALD ELECTROSTATICS */
1622
1623             /* Analytical PME correction */
1624             zeta2            = _mm_mul_ps(beta2,rsq22);
1625             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
1626             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1627             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1628             felec            = _mm_mul_ps(qq22,felec);
1629
1630             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1631
1632             fscal            = felec;
1633
1634             fscal            = _mm_and_ps(fscal,cutoff_mask);
1635
1636              /* Update vectorial force */
1637             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1638             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1639             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1640
1641             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1642             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1643             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1644
1645             }
1646
1647             /**************************
1648              * CALCULATE INTERACTIONS *
1649              **************************/
1650
1651             if (gmx_mm_any_lt(rsq23,rcutoff2))
1652             {
1653
1654             r23              = _mm_mul_ps(rsq23,rinv23);
1655
1656             /* EWALD ELECTROSTATICS */
1657
1658             /* Analytical PME correction */
1659             zeta2            = _mm_mul_ps(beta2,rsq23);
1660             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
1661             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1662             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1663             felec            = _mm_mul_ps(qq23,felec);
1664
1665             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
1666
1667             fscal            = felec;
1668
1669             fscal            = _mm_and_ps(fscal,cutoff_mask);
1670
1671              /* Update vectorial force */
1672             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1673             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1674             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1675
1676             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1677             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1678             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1679
1680             }
1681
1682             /**************************
1683              * CALCULATE INTERACTIONS *
1684              **************************/
1685
1686             if (gmx_mm_any_lt(rsq31,rcutoff2))
1687             {
1688
1689             r31              = _mm_mul_ps(rsq31,rinv31);
1690
1691             /* EWALD ELECTROSTATICS */
1692
1693             /* Analytical PME correction */
1694             zeta2            = _mm_mul_ps(beta2,rsq31);
1695             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
1696             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1697             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1698             felec            = _mm_mul_ps(qq31,felec);
1699
1700             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
1701
1702             fscal            = felec;
1703
1704             fscal            = _mm_and_ps(fscal,cutoff_mask);
1705
1706              /* Update vectorial force */
1707             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1708             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1709             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1710
1711             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1712             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1713             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1714
1715             }
1716
1717             /**************************
1718              * CALCULATE INTERACTIONS *
1719              **************************/
1720
1721             if (gmx_mm_any_lt(rsq32,rcutoff2))
1722             {
1723
1724             r32              = _mm_mul_ps(rsq32,rinv32);
1725
1726             /* EWALD ELECTROSTATICS */
1727
1728             /* Analytical PME correction */
1729             zeta2            = _mm_mul_ps(beta2,rsq32);
1730             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
1731             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1732             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1733             felec            = _mm_mul_ps(qq32,felec);
1734
1735             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
1736
1737             fscal            = felec;
1738
1739             fscal            = _mm_and_ps(fscal,cutoff_mask);
1740
1741              /* Update vectorial force */
1742             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1743             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1744             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1745
1746             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1747             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1748             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1749
1750             }
1751
1752             /**************************
1753              * CALCULATE INTERACTIONS *
1754              **************************/
1755
1756             if (gmx_mm_any_lt(rsq33,rcutoff2))
1757             {
1758
1759             r33              = _mm_mul_ps(rsq33,rinv33);
1760
1761             /* EWALD ELECTROSTATICS */
1762
1763             /* Analytical PME correction */
1764             zeta2            = _mm_mul_ps(beta2,rsq33);
1765             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
1766             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1767             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1768             felec            = _mm_mul_ps(qq33,felec);
1769
1770             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
1771
1772             fscal            = felec;
1773
1774             fscal            = _mm_and_ps(fscal,cutoff_mask);
1775
1776              /* Update vectorial force */
1777             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1778             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1779             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1780
1781             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1782             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1783             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1784
1785             }
1786
1787             fjptrA             = f+j_coord_offsetA;
1788             fjptrB             = f+j_coord_offsetB;
1789             fjptrC             = f+j_coord_offsetC;
1790             fjptrD             = f+j_coord_offsetD;
1791
1792             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1793                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1794
1795             /* Inner loop uses 279 flops */
1796         }
1797
1798         if(jidx<j_index_end)
1799         {
1800
1801             /* Get j neighbor index, and coordinate index */
1802             jnrlistA         = jjnr[jidx];
1803             jnrlistB         = jjnr[jidx+1];
1804             jnrlistC         = jjnr[jidx+2];
1805             jnrlistD         = jjnr[jidx+3];
1806             /* Sign of each element will be negative for non-real atoms.
1807              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1808              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1809              */
1810             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1811             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1812             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1813             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1814             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1815             j_coord_offsetA  = DIM*jnrA;
1816             j_coord_offsetB  = DIM*jnrB;
1817             j_coord_offsetC  = DIM*jnrC;
1818             j_coord_offsetD  = DIM*jnrD;
1819
1820             /* load j atom coordinates */
1821             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1822                                               x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1823                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1824
1825             /* Calculate displacement vector */
1826             dx11             = _mm_sub_ps(ix1,jx1);
1827             dy11             = _mm_sub_ps(iy1,jy1);
1828             dz11             = _mm_sub_ps(iz1,jz1);
1829             dx12             = _mm_sub_ps(ix1,jx2);
1830             dy12             = _mm_sub_ps(iy1,jy2);
1831             dz12             = _mm_sub_ps(iz1,jz2);
1832             dx13             = _mm_sub_ps(ix1,jx3);
1833             dy13             = _mm_sub_ps(iy1,jy3);
1834             dz13             = _mm_sub_ps(iz1,jz3);
1835             dx21             = _mm_sub_ps(ix2,jx1);
1836             dy21             = _mm_sub_ps(iy2,jy1);
1837             dz21             = _mm_sub_ps(iz2,jz1);
1838             dx22             = _mm_sub_ps(ix2,jx2);
1839             dy22             = _mm_sub_ps(iy2,jy2);
1840             dz22             = _mm_sub_ps(iz2,jz2);
1841             dx23             = _mm_sub_ps(ix2,jx3);
1842             dy23             = _mm_sub_ps(iy2,jy3);
1843             dz23             = _mm_sub_ps(iz2,jz3);
1844             dx31             = _mm_sub_ps(ix3,jx1);
1845             dy31             = _mm_sub_ps(iy3,jy1);
1846             dz31             = _mm_sub_ps(iz3,jz1);
1847             dx32             = _mm_sub_ps(ix3,jx2);
1848             dy32             = _mm_sub_ps(iy3,jy2);
1849             dz32             = _mm_sub_ps(iz3,jz2);
1850             dx33             = _mm_sub_ps(ix3,jx3);
1851             dy33             = _mm_sub_ps(iy3,jy3);
1852             dz33             = _mm_sub_ps(iz3,jz3);
1853
1854             /* Calculate squared distance and things based on it */
1855             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1856             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1857             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1858             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1859             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1860             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1861             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1862             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1863             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1864
1865             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1866             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1867             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1868             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1869             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1870             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1871             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1872             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1873             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1874
1875             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1876             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1877             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1878             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1879             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1880             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1881             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1882             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1883             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1884
1885             fjx1             = _mm_setzero_ps();
1886             fjy1             = _mm_setzero_ps();
1887             fjz1             = _mm_setzero_ps();
1888             fjx2             = _mm_setzero_ps();
1889             fjy2             = _mm_setzero_ps();
1890             fjz2             = _mm_setzero_ps();
1891             fjx3             = _mm_setzero_ps();
1892             fjy3             = _mm_setzero_ps();
1893             fjz3             = _mm_setzero_ps();
1894
1895             /**************************
1896              * CALCULATE INTERACTIONS *
1897              **************************/
1898
1899             if (gmx_mm_any_lt(rsq11,rcutoff2))
1900             {
1901
1902             r11              = _mm_mul_ps(rsq11,rinv11);
1903             r11              = _mm_andnot_ps(dummy_mask,r11);
1904
1905             /* EWALD ELECTROSTATICS */
1906
1907             /* Analytical PME correction */
1908             zeta2            = _mm_mul_ps(beta2,rsq11);
1909             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
1910             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1911             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1912             felec            = _mm_mul_ps(qq11,felec);
1913
1914             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1915
1916             fscal            = felec;
1917
1918             fscal            = _mm_and_ps(fscal,cutoff_mask);
1919
1920             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1921
1922              /* Update vectorial force */
1923             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1924             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1925             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1926
1927             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1928             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1929             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1930
1931             }
1932
1933             /**************************
1934              * CALCULATE INTERACTIONS *
1935              **************************/
1936
1937             if (gmx_mm_any_lt(rsq12,rcutoff2))
1938             {
1939
1940             r12              = _mm_mul_ps(rsq12,rinv12);
1941             r12              = _mm_andnot_ps(dummy_mask,r12);
1942
1943             /* EWALD ELECTROSTATICS */
1944
1945             /* Analytical PME correction */
1946             zeta2            = _mm_mul_ps(beta2,rsq12);
1947             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
1948             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1949             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1950             felec            = _mm_mul_ps(qq12,felec);
1951
1952             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1953
1954             fscal            = felec;
1955
1956             fscal            = _mm_and_ps(fscal,cutoff_mask);
1957
1958             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1959
1960              /* Update vectorial force */
1961             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1962             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1963             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1964
1965             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1966             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1967             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1968
1969             }
1970
1971             /**************************
1972              * CALCULATE INTERACTIONS *
1973              **************************/
1974
1975             if (gmx_mm_any_lt(rsq13,rcutoff2))
1976             {
1977
1978             r13              = _mm_mul_ps(rsq13,rinv13);
1979             r13              = _mm_andnot_ps(dummy_mask,r13);
1980
1981             /* EWALD ELECTROSTATICS */
1982
1983             /* Analytical PME correction */
1984             zeta2            = _mm_mul_ps(beta2,rsq13);
1985             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
1986             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1987             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1988             felec            = _mm_mul_ps(qq13,felec);
1989
1990             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
1991
1992             fscal            = felec;
1993
1994             fscal            = _mm_and_ps(fscal,cutoff_mask);
1995
1996             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1997
1998              /* Update vectorial force */
1999             fix1             = _mm_macc_ps(dx13,fscal,fix1);
2000             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
2001             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
2002
2003             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
2004             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
2005             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
2006
2007             }
2008
2009             /**************************
2010              * CALCULATE INTERACTIONS *
2011              **************************/
2012
2013             if (gmx_mm_any_lt(rsq21,rcutoff2))
2014             {
2015
2016             r21              = _mm_mul_ps(rsq21,rinv21);
2017             r21              = _mm_andnot_ps(dummy_mask,r21);
2018
2019             /* EWALD ELECTROSTATICS */
2020
2021             /* Analytical PME correction */
2022             zeta2            = _mm_mul_ps(beta2,rsq21);
2023             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
2024             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2025             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2026             felec            = _mm_mul_ps(qq21,felec);
2027
2028             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2029
2030             fscal            = felec;
2031
2032             fscal            = _mm_and_ps(fscal,cutoff_mask);
2033
2034             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2035
2036              /* Update vectorial force */
2037             fix2             = _mm_macc_ps(dx21,fscal,fix2);
2038             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
2039             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
2040
2041             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
2042             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
2043             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
2044
2045             }
2046
2047             /**************************
2048              * CALCULATE INTERACTIONS *
2049              **************************/
2050
2051             if (gmx_mm_any_lt(rsq22,rcutoff2))
2052             {
2053
2054             r22              = _mm_mul_ps(rsq22,rinv22);
2055             r22              = _mm_andnot_ps(dummy_mask,r22);
2056
2057             /* EWALD ELECTROSTATICS */
2058
2059             /* Analytical PME correction */
2060             zeta2            = _mm_mul_ps(beta2,rsq22);
2061             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
2062             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2063             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2064             felec            = _mm_mul_ps(qq22,felec);
2065
2066             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2067
2068             fscal            = felec;
2069
2070             fscal            = _mm_and_ps(fscal,cutoff_mask);
2071
2072             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2073
2074              /* Update vectorial force */
2075             fix2             = _mm_macc_ps(dx22,fscal,fix2);
2076             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
2077             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
2078
2079             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
2080             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
2081             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
2082
2083             }
2084
2085             /**************************
2086              * CALCULATE INTERACTIONS *
2087              **************************/
2088
2089             if (gmx_mm_any_lt(rsq23,rcutoff2))
2090             {
2091
2092             r23              = _mm_mul_ps(rsq23,rinv23);
2093             r23              = _mm_andnot_ps(dummy_mask,r23);
2094
2095             /* EWALD ELECTROSTATICS */
2096
2097             /* Analytical PME correction */
2098             zeta2            = _mm_mul_ps(beta2,rsq23);
2099             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
2100             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2101             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2102             felec            = _mm_mul_ps(qq23,felec);
2103
2104             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
2105
2106             fscal            = felec;
2107
2108             fscal            = _mm_and_ps(fscal,cutoff_mask);
2109
2110             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2111
2112              /* Update vectorial force */
2113             fix2             = _mm_macc_ps(dx23,fscal,fix2);
2114             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
2115             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
2116
2117             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
2118             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
2119             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
2120
2121             }
2122
2123             /**************************
2124              * CALCULATE INTERACTIONS *
2125              **************************/
2126
2127             if (gmx_mm_any_lt(rsq31,rcutoff2))
2128             {
2129
2130             r31              = _mm_mul_ps(rsq31,rinv31);
2131             r31              = _mm_andnot_ps(dummy_mask,r31);
2132
2133             /* EWALD ELECTROSTATICS */
2134
2135             /* Analytical PME correction */
2136             zeta2            = _mm_mul_ps(beta2,rsq31);
2137             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
2138             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2139             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2140             felec            = _mm_mul_ps(qq31,felec);
2141
2142             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
2143
2144             fscal            = felec;
2145
2146             fscal            = _mm_and_ps(fscal,cutoff_mask);
2147
2148             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2149
2150              /* Update vectorial force */
2151             fix3             = _mm_macc_ps(dx31,fscal,fix3);
2152             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
2153             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
2154
2155             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
2156             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
2157             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
2158
2159             }
2160
2161             /**************************
2162              * CALCULATE INTERACTIONS *
2163              **************************/
2164
2165             if (gmx_mm_any_lt(rsq32,rcutoff2))
2166             {
2167
2168             r32              = _mm_mul_ps(rsq32,rinv32);
2169             r32              = _mm_andnot_ps(dummy_mask,r32);
2170
2171             /* EWALD ELECTROSTATICS */
2172
2173             /* Analytical PME correction */
2174             zeta2            = _mm_mul_ps(beta2,rsq32);
2175             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
2176             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2177             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2178             felec            = _mm_mul_ps(qq32,felec);
2179
2180             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
2181
2182             fscal            = felec;
2183
2184             fscal            = _mm_and_ps(fscal,cutoff_mask);
2185
2186             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2187
2188              /* Update vectorial force */
2189             fix3             = _mm_macc_ps(dx32,fscal,fix3);
2190             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
2191             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
2192
2193             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
2194             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
2195             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
2196
2197             }
2198
2199             /**************************
2200              * CALCULATE INTERACTIONS *
2201              **************************/
2202
2203             if (gmx_mm_any_lt(rsq33,rcutoff2))
2204             {
2205
2206             r33              = _mm_mul_ps(rsq33,rinv33);
2207             r33              = _mm_andnot_ps(dummy_mask,r33);
2208
2209             /* EWALD ELECTROSTATICS */
2210
2211             /* Analytical PME correction */
2212             zeta2            = _mm_mul_ps(beta2,rsq33);
2213             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
2214             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2215             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2216             felec            = _mm_mul_ps(qq33,felec);
2217
2218             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
2219
2220             fscal            = felec;
2221
2222             fscal            = _mm_and_ps(fscal,cutoff_mask);
2223
2224             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2225
2226              /* Update vectorial force */
2227             fix3             = _mm_macc_ps(dx33,fscal,fix3);
2228             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
2229             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
2230
2231             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
2232             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
2233             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
2234
2235             }
2236
2237             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2238             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2239             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2240             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2241
2242             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2243                                                    fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2244
2245             /* Inner loop uses 288 flops */
2246         }
2247
2248         /* End of innermost loop */
2249
2250         gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2251                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
2252
2253         /* Increment number of inner iterations */
2254         inneriter                  += j_index_end - j_index_start;
2255
2256         /* Outer loop uses 18 flops */
2257     }
2258
2259     /* Increment number of outer iterations */
2260     outeriter        += nri;
2261
2262     /* Update outer/inner flops */
2263
2264     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*288);
2265 }