src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecEw_VdwLJ_GeomW4W4_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_avx_128_fma_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_avx_128_fma_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  80     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  81     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  82     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  83     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  84     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  85     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  87     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  88     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  89     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  90     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  91     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  92     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  93     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  94     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  95     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 102     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 103     __m128i          ewitab;
 104     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 105     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 106     real             *ewtab;
 107     __m128           dummy_mask,cutoff_mask;
 108     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 109     __m128           one     = _mm_set1_ps(1.0);
 110     __m128           two     = _mm_set1_ps(2.0);
 111     x                = xx[0];
 112     f                = ff[0];
 113
 114     nri              = nlist->nri;
 115     iinr             = nlist->iinr;
 116     jindex           = nlist->jindex;
 117     jjnr             = nlist->jjnr;
 118     shiftidx         = nlist->shift;
 119     gid              = nlist->gid;
 120     shiftvec         = fr->shift_vec[0];
 121     fshift           = fr->fshift[0];
 122     facel            = _mm_set1_ps(fr->epsfac);
 123     charge           = mdatoms->chargeA;
 124     nvdwtype         = fr->ntype;
 125     vdwparam         = fr->nbfp;
 126     vdwtype          = mdatoms->typeA;
 127
 128     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 129     beta             = _mm_set1_ps(fr->ic->ewaldcoeff);
 130     beta2            = _mm_mul_ps(beta,beta);
 131     beta3            = _mm_mul_ps(beta,beta2);
 132     ewtab            = fr->ic->tabq_coul_FDV0;
 133     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 134     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 139     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 140     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     jq1              = _mm_set1_ps(charge[inr+1]);
 144     jq2              = _mm_set1_ps(charge[inr+2]);
 145     jq3              = _mm_set1_ps(charge[inr+3]);
 146     vdwjidx0A        = 2*vdwtype[inr+0];
 147     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 148     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 149     qq11             = _mm_mul_ps(iq1,jq1);
 150     qq12             = _mm_mul_ps(iq1,jq2);
 151     qq13             = _mm_mul_ps(iq1,jq3);
 152     qq21             = _mm_mul_ps(iq2,jq1);
 153     qq22             = _mm_mul_ps(iq2,jq2);
 154     qq23             = _mm_mul_ps(iq2,jq3);
 155     qq31             = _mm_mul_ps(iq3,jq1);
 156     qq32             = _mm_mul_ps(iq3,jq2);
 157     qq33             = _mm_mul_ps(iq3,jq3);
 158
 159     /* Avoid stupid compiler warnings */
 160     jnrA = jnrB = jnrC = jnrD = 0;
 161     j_coord_offsetA = 0;
 162     j_coord_offsetB = 0;
 163     j_coord_offsetC = 0;
 164     j_coord_offsetD = 0;
 165
 166     outeriter        = 0;
 167     inneriter        = 0;
 168
 169     for(iidx=0;iidx<4*DIM;iidx++)
 170     {
 171         scratch[iidx] = 0.0;
 172     }
 173
 174     /* Start outer loop over neighborlists */
 175     for(iidx=0; iidx<nri; iidx++)
 176     {
 177         /* Load shift vector for this list */
 178         i_shift_offset   = DIM*shiftidx[iidx];
 179
 180         /* Load limits for loop over neighbors */
 181         j_index_start    = jindex[iidx];
 182         j_index_end      = jindex[iidx+1];
 183
 184         /* Get outer coordinate index */
 185         inr              = iinr[iidx];
 186         i_coord_offset   = DIM*inr;
 187
 188         /* Load i particle coords and add shift vector */
 189         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 190                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 191
 192         fix0             = _mm_setzero_ps();
 193         fiy0             = _mm_setzero_ps();
 194         fiz0             = _mm_setzero_ps();
 195         fix1             = _mm_setzero_ps();
 196         fiy1             = _mm_setzero_ps();
 197         fiz1             = _mm_setzero_ps();
 198         fix2             = _mm_setzero_ps();
 199         fiy2             = _mm_setzero_ps();
 200         fiz2             = _mm_setzero_ps();
 201         fix3             = _mm_setzero_ps();
 202         fiy3             = _mm_setzero_ps();
 203         fiz3             = _mm_setzero_ps();
 204
 205         /* Reset potential sums */
 206         velecsum         = _mm_setzero_ps();
 207         vvdwsum          = _mm_setzero_ps();
 208
 209         /* Start inner kernel loop */
 210         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 211         {
 212
 213             /* Get j neighbor index, and coordinate index */
 214             jnrA             = jjnr[jidx];
 215             jnrB             = jjnr[jidx+1];
 216             jnrC             = jjnr[jidx+2];
 217             jnrD             = jjnr[jidx+3];
 218             j_coord_offsetA  = DIM*jnrA;
 219             j_coord_offsetB  = DIM*jnrB;
 220             j_coord_offsetC  = DIM*jnrC;
 221             j_coord_offsetD  = DIM*jnrD;
 222
 223             /* load j atom coordinates */
 224             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 225                                               x+j_coord_offsetC,x+j_coord_offsetD,
 226                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 227                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 228
 229             /* Calculate displacement vector */
 230             dx00             = _mm_sub_ps(ix0,jx0);
 231             dy00             = _mm_sub_ps(iy0,jy0);
 232             dz00             = _mm_sub_ps(iz0,jz0);
 233             dx11             = _mm_sub_ps(ix1,jx1);
 234             dy11             = _mm_sub_ps(iy1,jy1);
 235             dz11             = _mm_sub_ps(iz1,jz1);
 236             dx12             = _mm_sub_ps(ix1,jx2);
 237             dy12             = _mm_sub_ps(iy1,jy2);
 238             dz12             = _mm_sub_ps(iz1,jz2);
 239             dx13             = _mm_sub_ps(ix1,jx3);
 240             dy13             = _mm_sub_ps(iy1,jy3);
 241             dz13             = _mm_sub_ps(iz1,jz3);
 242             dx21             = _mm_sub_ps(ix2,jx1);
 243             dy21             = _mm_sub_ps(iy2,jy1);
 244             dz21             = _mm_sub_ps(iz2,jz1);
 245             dx22             = _mm_sub_ps(ix2,jx2);
 246             dy22             = _mm_sub_ps(iy2,jy2);
 247             dz22             = _mm_sub_ps(iz2,jz2);
 248             dx23             = _mm_sub_ps(ix2,jx3);
 249             dy23             = _mm_sub_ps(iy2,jy3);
 250             dz23             = _mm_sub_ps(iz2,jz3);
 251             dx31             = _mm_sub_ps(ix3,jx1);
 252             dy31             = _mm_sub_ps(iy3,jy1);
 253             dz31             = _mm_sub_ps(iz3,jz1);
 254             dx32             = _mm_sub_ps(ix3,jx2);
 255             dy32             = _mm_sub_ps(iy3,jy2);
 256             dz32             = _mm_sub_ps(iz3,jz2);
 257             dx33             = _mm_sub_ps(ix3,jx3);
 258             dy33             = _mm_sub_ps(iy3,jy3);
 259             dz33             = _mm_sub_ps(iz3,jz3);
 260
 261             /* Calculate squared distance and things based on it */
 262             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 263             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 264             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 265             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 266             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 267             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 268             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 269             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 270             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 271             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 272
 273             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 274             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 275             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 276             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 277             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 278             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 279             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 280             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 281             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 282
 283             rinvsq00         = gmx_mm_inv_ps(rsq00);
 284             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 285             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 286             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 287             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 288             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 289             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 290             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 291             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 292             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 293
 294             fjx0             = _mm_setzero_ps();
 295             fjy0             = _mm_setzero_ps();
 296             fjz0             = _mm_setzero_ps();
 297             fjx1             = _mm_setzero_ps();
 298             fjy1             = _mm_setzero_ps();
 299             fjz1             = _mm_setzero_ps();
 300             fjx2             = _mm_setzero_ps();
 301             fjy2             = _mm_setzero_ps();
 302             fjz2             = _mm_setzero_ps();
 303             fjx3             = _mm_setzero_ps();
 304             fjy3             = _mm_setzero_ps();
 305             fjz3             = _mm_setzero_ps();
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             /* LENNARD-JONES DISPERSION/REPULSION */
 312
 313             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 314             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 315             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 316             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 317             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 318
 319             /* Update potential sum for this i atom from the interaction with this j atom. */
 320             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 321
 322             fscal            = fvdw;
 323
 324              /* Update vectorial force */
 325             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 326             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 327             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 328
 329             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 330             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 331             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             r11              = _mm_mul_ps(rsq11,rinv11);
 338
 339             /* EWALD ELECTROSTATICS */
 340
 341             /* Analytical PME correction */
 342             zeta2            = _mm_mul_ps(beta2,rsq11);
 343             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
 344             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 345             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 346             felec            = _mm_mul_ps(qq11,felec);
 347             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 348             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv11);
 349             velec            = _mm_mul_ps(qq11,velec);
 350
 351             /* Update potential sum for this i atom from the interaction with this j atom. */
 352             velecsum         = _mm_add_ps(velecsum,velec);
 353
 354             fscal            = felec;
 355
 356              /* Update vectorial force */
 357             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 358             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 359             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 360
 361             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 362             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 363             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             r12              = _mm_mul_ps(rsq12,rinv12);
 370
 371             /* EWALD ELECTROSTATICS */
 372
 373             /* Analytical PME correction */
 374             zeta2            = _mm_mul_ps(beta2,rsq12);
 375             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
 376             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 377             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 378             felec            = _mm_mul_ps(qq12,felec);
 379             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 380             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv12);
 381             velec            = _mm_mul_ps(qq12,velec);
 382
 383             /* Update potential sum for this i atom from the interaction with this j atom. */
 384             velecsum         = _mm_add_ps(velecsum,velec);
 385
 386             fscal            = felec;
 387
 388              /* Update vectorial force */
 389             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 390             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 391             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 392
 393             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 394             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 395             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 396
 397             /**************************
 398              * CALCULATE INTERACTIONS *
 399              **************************/
 400
 401             r13              = _mm_mul_ps(rsq13,rinv13);
 402
 403             /* EWALD ELECTROSTATICS */
 404
 405             /* Analytical PME correction */
 406             zeta2            = _mm_mul_ps(beta2,rsq13);
 407             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
 408             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 409             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 410             felec            = _mm_mul_ps(qq13,felec);
 411             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 412             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv13);
 413             velec            = _mm_mul_ps(qq13,velec);
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velecsum         = _mm_add_ps(velecsum,velec);
 417
 418             fscal            = felec;
 419
 420              /* Update vectorial force */
 421             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 422             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 423             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 424
 425             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 426             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 427             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 428
 429             /**************************
 430              * CALCULATE INTERACTIONS *
 431              **************************/
 432
 433             r21              = _mm_mul_ps(rsq21,rinv21);
 434
 435             /* EWALD ELECTROSTATICS */
 436
 437             /* Analytical PME correction */
 438             zeta2            = _mm_mul_ps(beta2,rsq21);
 439             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
 440             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 441             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 442             felec            = _mm_mul_ps(qq21,felec);
 443             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 444             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv21);
 445             velec            = _mm_mul_ps(qq21,velec);
 446
 447             /* Update potential sum for this i atom from the interaction with this j atom. */
 448             velecsum         = _mm_add_ps(velecsum,velec);
 449
 450             fscal            = felec;
 451
 452              /* Update vectorial force */
 453             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 454             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 455             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 456
 457             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 458             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 459             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             r22              = _mm_mul_ps(rsq22,rinv22);
 466
 467             /* EWALD ELECTROSTATICS */
 468
 469             /* Analytical PME correction */
 470             zeta2            = _mm_mul_ps(beta2,rsq22);
 471             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
 472             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 473             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 474             felec            = _mm_mul_ps(qq22,felec);
 475             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 476             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv22);
 477             velec            = _mm_mul_ps(qq22,velec);
 478
 479             /* Update potential sum for this i atom from the interaction with this j atom. */
 480             velecsum         = _mm_add_ps(velecsum,velec);
 481
 482             fscal            = felec;
 483
 484              /* Update vectorial force */
 485             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 486             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 487             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 488
 489             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 490             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 491             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             r23              = _mm_mul_ps(rsq23,rinv23);
 498
 499             /* EWALD ELECTROSTATICS */
 500
 501             /* Analytical PME correction */
 502             zeta2            = _mm_mul_ps(beta2,rsq23);
 503             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
 504             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 505             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 506             felec            = _mm_mul_ps(qq23,felec);
 507             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 508             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv23);
 509             velec            = _mm_mul_ps(qq23,velec);
 510
 511             /* Update potential sum for this i atom from the interaction with this j atom. */
 512             velecsum         = _mm_add_ps(velecsum,velec);
 513
 514             fscal            = felec;
 515
 516              /* Update vectorial force */
 517             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 518             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 519             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 520
 521             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 522             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 523             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             r31              = _mm_mul_ps(rsq31,rinv31);
 530
 531             /* EWALD ELECTROSTATICS */
 532
 533             /* Analytical PME correction */
 534             zeta2            = _mm_mul_ps(beta2,rsq31);
 535             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
 536             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 537             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 538             felec            = _mm_mul_ps(qq31,felec);
 539             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 540             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv31);
 541             velec            = _mm_mul_ps(qq31,velec);
 542
 543             /* Update potential sum for this i atom from the interaction with this j atom. */
 544             velecsum         = _mm_add_ps(velecsum,velec);
 545
 546             fscal            = felec;
 547
 548              /* Update vectorial force */
 549             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 550             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 551             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 552
 553             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 554             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 555             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 556
 557             /**************************
 558              * CALCULATE INTERACTIONS *
 559              **************************/
 560
 561             r32              = _mm_mul_ps(rsq32,rinv32);
 562
 563             /* EWALD ELECTROSTATICS */
 564
 565             /* Analytical PME correction */
 566             zeta2            = _mm_mul_ps(beta2,rsq32);
 567             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
 568             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 569             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 570             felec            = _mm_mul_ps(qq32,felec);
 571             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 572             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv32);
 573             velec            = _mm_mul_ps(qq32,velec);
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velecsum         = _mm_add_ps(velecsum,velec);
 577
 578             fscal            = felec;
 579
 580              /* Update vectorial force */
 581             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 582             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 583             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 584
 585             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 586             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 587             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 588
 589             /**************************
 590              * CALCULATE INTERACTIONS *
 591              **************************/
 592
 593             r33              = _mm_mul_ps(rsq33,rinv33);
 594
 595             /* EWALD ELECTROSTATICS */
 596
 597             /* Analytical PME correction */
 598             zeta2            = _mm_mul_ps(beta2,rsq33);
 599             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
 600             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 601             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 602             felec            = _mm_mul_ps(qq33,felec);
 603             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 604             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv33);
 605             velec            = _mm_mul_ps(qq33,velec);
 606
 607             /* Update potential sum for this i atom from the interaction with this j atom. */
 608             velecsum         = _mm_add_ps(velecsum,velec);
 609
 610             fscal            = felec;
 611
 612              /* Update vectorial force */
 613             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 614             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 615             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 616
 617             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 618             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 619             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 620
 621             fjptrA             = f+j_coord_offsetA;
 622             fjptrB             = f+j_coord_offsetB;
 623             fjptrC             = f+j_coord_offsetC;
 624             fjptrD             = f+j_coord_offsetD;
 625
 626             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 627                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 628                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 629
 630             /* Inner loop uses 299 flops */
 631         }
 632
 633         if(jidx<j_index_end)
 634         {
 635
 636             /* Get j neighbor index, and coordinate index */
 637             jnrlistA         = jjnr[jidx];
 638             jnrlistB         = jjnr[jidx+1];
 639             jnrlistC         = jjnr[jidx+2];
 640             jnrlistD         = jjnr[jidx+3];
 641             /* Sign of each element will be negative for non-real atoms.
 642              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 643              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 644              */
 645             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 646             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 647             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 648             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 649             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 650             j_coord_offsetA  = DIM*jnrA;
 651             j_coord_offsetB  = DIM*jnrB;
 652             j_coord_offsetC  = DIM*jnrC;
 653             j_coord_offsetD  = DIM*jnrD;
 654
 655             /* load j atom coordinates */
 656             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 657                                               x+j_coord_offsetC,x+j_coord_offsetD,
 658                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 659                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 660
 661             /* Calculate displacement vector */
 662             dx00             = _mm_sub_ps(ix0,jx0);
 663             dy00             = _mm_sub_ps(iy0,jy0);
 664             dz00             = _mm_sub_ps(iz0,jz0);
 665             dx11             = _mm_sub_ps(ix1,jx1);
 666             dy11             = _mm_sub_ps(iy1,jy1);
 667             dz11             = _mm_sub_ps(iz1,jz1);
 668             dx12             = _mm_sub_ps(ix1,jx2);
 669             dy12             = _mm_sub_ps(iy1,jy2);
 670             dz12             = _mm_sub_ps(iz1,jz2);
 671             dx13             = _mm_sub_ps(ix1,jx3);
 672             dy13             = _mm_sub_ps(iy1,jy3);
 673             dz13             = _mm_sub_ps(iz1,jz3);
 674             dx21             = _mm_sub_ps(ix2,jx1);
 675             dy21             = _mm_sub_ps(iy2,jy1);
 676             dz21             = _mm_sub_ps(iz2,jz1);
 677             dx22             = _mm_sub_ps(ix2,jx2);
 678             dy22             = _mm_sub_ps(iy2,jy2);
 679             dz22             = _mm_sub_ps(iz2,jz2);
 680             dx23             = _mm_sub_ps(ix2,jx3);
 681             dy23             = _mm_sub_ps(iy2,jy3);
 682             dz23             = _mm_sub_ps(iz2,jz3);
 683             dx31             = _mm_sub_ps(ix3,jx1);
 684             dy31             = _mm_sub_ps(iy3,jy1);
 685             dz31             = _mm_sub_ps(iz3,jz1);
 686             dx32             = _mm_sub_ps(ix3,jx2);
 687             dy32             = _mm_sub_ps(iy3,jy2);
 688             dz32             = _mm_sub_ps(iz3,jz2);
 689             dx33             = _mm_sub_ps(ix3,jx3);
 690             dy33             = _mm_sub_ps(iy3,jy3);
 691             dz33             = _mm_sub_ps(iz3,jz3);
 692
 693             /* Calculate squared distance and things based on it */
 694             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 695             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 696             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 697             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 698             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 699             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 700             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 701             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 702             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 703             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 704
 705             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 706             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 707             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 708             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 709             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 710             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 711             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 712             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 713             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 714
 715             rinvsq00         = gmx_mm_inv_ps(rsq00);
 716             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 717             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 718             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 719             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 720             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 721             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 722             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 723             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 724             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 725
 726             fjx0             = _mm_setzero_ps();
 727             fjy0             = _mm_setzero_ps();
 728             fjz0             = _mm_setzero_ps();
 729             fjx1             = _mm_setzero_ps();
 730             fjy1             = _mm_setzero_ps();
 731             fjz1             = _mm_setzero_ps();
 732             fjx2             = _mm_setzero_ps();
 733             fjy2             = _mm_setzero_ps();
 734             fjz2             = _mm_setzero_ps();
 735             fjx3             = _mm_setzero_ps();
 736             fjy3             = _mm_setzero_ps();
 737             fjz3             = _mm_setzero_ps();
 738
 739             /**************************
 740              * CALCULATE INTERACTIONS *
 741              **************************/
 742
 743             /* LENNARD-JONES DISPERSION/REPULSION */
 744
 745             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 746             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 747             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 748             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 749             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 750
 751             /* Update potential sum for this i atom from the interaction with this j atom. */
 752             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 753             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 754
 755             fscal            = fvdw;
 756
 757             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 758
 759              /* Update vectorial force */
 760             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 761             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 762             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 763
 764             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 765             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 766             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 767
 768             /**************************
 769              * CALCULATE INTERACTIONS *
 770              **************************/
 771
 772             r11              = _mm_mul_ps(rsq11,rinv11);
 773             r11              = _mm_andnot_ps(dummy_mask,r11);
 774
 775             /* EWALD ELECTROSTATICS */
 776
 777             /* Analytical PME correction */
 778             zeta2            = _mm_mul_ps(beta2,rsq11);
 779             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
 780             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 781             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 782             felec            = _mm_mul_ps(qq11,felec);
 783             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 784             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv11);
 785             velec            = _mm_mul_ps(qq11,velec);
 786
 787             /* Update potential sum for this i atom from the interaction with this j atom. */
 788             velec            = _mm_andnot_ps(dummy_mask,velec);
 789             velecsum         = _mm_add_ps(velecsum,velec);
 790
 791             fscal            = felec;
 792
 793             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 794
 795              /* Update vectorial force */
 796             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 797             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 798             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 799
 800             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 801             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 802             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 803
 804             /**************************
 805              * CALCULATE INTERACTIONS *
 806              **************************/
 807
 808             r12              = _mm_mul_ps(rsq12,rinv12);
 809             r12              = _mm_andnot_ps(dummy_mask,r12);
 810
 811             /* EWALD ELECTROSTATICS */
 812
 813             /* Analytical PME correction */
 814             zeta2            = _mm_mul_ps(beta2,rsq12);
 815             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
 816             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 817             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 818             felec            = _mm_mul_ps(qq12,felec);
 819             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 820             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv12);
 821             velec            = _mm_mul_ps(qq12,velec);
 822
 823             /* Update potential sum for this i atom from the interaction with this j atom. */
 824             velec            = _mm_andnot_ps(dummy_mask,velec);
 825             velecsum         = _mm_add_ps(velecsum,velec);
 826
 827             fscal            = felec;
 828
 829             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 830
 831              /* Update vectorial force */
 832             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 833             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 834             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 835
 836             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 837             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 838             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 839
 840             /**************************
 841              * CALCULATE INTERACTIONS *
 842              **************************/
 843
 844             r13              = _mm_mul_ps(rsq13,rinv13);
 845             r13              = _mm_andnot_ps(dummy_mask,r13);
 846
 847             /* EWALD ELECTROSTATICS */
 848
 849             /* Analytical PME correction */
 850             zeta2            = _mm_mul_ps(beta2,rsq13);
 851             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
 852             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 853             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 854             felec            = _mm_mul_ps(qq13,felec);
 855             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 856             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv13);
 857             velec            = _mm_mul_ps(qq13,velec);
 858
 859             /* Update potential sum for this i atom from the interaction with this j atom. */
 860             velec            = _mm_andnot_ps(dummy_mask,velec);
 861             velecsum         = _mm_add_ps(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 866
 867              /* Update vectorial force */
 868             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 869             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 870             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 871
 872             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 873             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 874             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 875
 876             /**************************
 877              * CALCULATE INTERACTIONS *
 878              **************************/
 879
 880             r21              = _mm_mul_ps(rsq21,rinv21);
 881             r21              = _mm_andnot_ps(dummy_mask,r21);
 882
 883             /* EWALD ELECTROSTATICS */
 884
 885             /* Analytical PME correction */
 886             zeta2            = _mm_mul_ps(beta2,rsq21);
 887             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
 888             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 889             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 890             felec            = _mm_mul_ps(qq21,felec);
 891             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 892             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv21);
 893             velec            = _mm_mul_ps(qq21,velec);
 894
 895             /* Update potential sum for this i atom from the interaction with this j atom. */
 896             velec            = _mm_andnot_ps(dummy_mask,velec);
 897             velecsum         = _mm_add_ps(velecsum,velec);
 898
 899             fscal            = felec;
 900
 901             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 902
 903              /* Update vectorial force */
 904             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 905             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 906             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 907
 908             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 909             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 910             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 911
 912             /**************************
 913              * CALCULATE INTERACTIONS *
 914              **************************/
 915
 916             r22              = _mm_mul_ps(rsq22,rinv22);
 917             r22              = _mm_andnot_ps(dummy_mask,r22);
 918
 919             /* EWALD ELECTROSTATICS */
 920
 921             /* Analytical PME correction */
 922             zeta2            = _mm_mul_ps(beta2,rsq22);
 923             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
 924             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 925             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 926             felec            = _mm_mul_ps(qq22,felec);
 927             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 928             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv22);
 929             velec            = _mm_mul_ps(qq22,velec);
 930
 931             /* Update potential sum for this i atom from the interaction with this j atom. */
 932             velec            = _mm_andnot_ps(dummy_mask,velec);
 933             velecsum         = _mm_add_ps(velecsum,velec);
 934
 935             fscal            = felec;
 936
 937             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 938
 939              /* Update vectorial force */
 940             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 941             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 942             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 943
 944             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 945             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 946             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 947
 948             /**************************
 949              * CALCULATE INTERACTIONS *
 950              **************************/
 951
 952             r23              = _mm_mul_ps(rsq23,rinv23);
 953             r23              = _mm_andnot_ps(dummy_mask,r23);
 954
 955             /* EWALD ELECTROSTATICS */
 956
 957             /* Analytical PME correction */
 958             zeta2            = _mm_mul_ps(beta2,rsq23);
 959             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
 960             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 961             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 962             felec            = _mm_mul_ps(qq23,felec);
 963             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 964             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv23);
 965             velec            = _mm_mul_ps(qq23,velec);
 966
 967             /* Update potential sum for this i atom from the interaction with this j atom. */
 968             velec            = _mm_andnot_ps(dummy_mask,velec);
 969             velecsum         = _mm_add_ps(velecsum,velec);
 970
 971             fscal            = felec;
 972
 973             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 974
 975              /* Update vectorial force */
 976             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 977             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 978             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 979
 980             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 981             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 982             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 983
 984             /**************************
 985              * CALCULATE INTERACTIONS *
 986              **************************/
 987
 988             r31              = _mm_mul_ps(rsq31,rinv31);
 989             r31              = _mm_andnot_ps(dummy_mask,r31);
 990
 991             /* EWALD ELECTROSTATICS */
 992
 993             /* Analytical PME correction */
 994             zeta2            = _mm_mul_ps(beta2,rsq31);
 995             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
 996             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 997             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 998             felec            = _mm_mul_ps(qq31,felec);
 999             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1000             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv31);
1001             velec            = _mm_mul_ps(qq31,velec);
1002
1003             /* Update potential sum for this i atom from the interaction with this j atom. */
1004             velec            = _mm_andnot_ps(dummy_mask,velec);
1005             velecsum         = _mm_add_ps(velecsum,velec);
1006
1007             fscal            = felec;
1008
1009             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1010
1011              /* Update vectorial force */
1012             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1013             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1014             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1015
1016             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1017             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1018             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1019
1020             /**************************
1021              * CALCULATE INTERACTIONS *
1022              **************************/
1023
1024             r32              = _mm_mul_ps(rsq32,rinv32);
1025             r32              = _mm_andnot_ps(dummy_mask,r32);
1026
1027             /* EWALD ELECTROSTATICS */
1028
1029             /* Analytical PME correction */
1030             zeta2            = _mm_mul_ps(beta2,rsq32);
1031             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
1032             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1033             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1034             felec            = _mm_mul_ps(qq32,felec);
1035             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1036             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv32);
1037             velec            = _mm_mul_ps(qq32,velec);
1038
1039             /* Update potential sum for this i atom from the interaction with this j atom. */
1040             velec            = _mm_andnot_ps(dummy_mask,velec);
1041             velecsum         = _mm_add_ps(velecsum,velec);
1042
1043             fscal            = felec;
1044
1045             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1046
1047              /* Update vectorial force */
1048             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1049             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1050             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1051
1052             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1053             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1054             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             r33              = _mm_mul_ps(rsq33,rinv33);
1061             r33              = _mm_andnot_ps(dummy_mask,r33);
1062
1063             /* EWALD ELECTROSTATICS */
1064
1065             /* Analytical PME correction */
1066             zeta2            = _mm_mul_ps(beta2,rsq33);
1067             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
1068             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1069             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1070             felec            = _mm_mul_ps(qq33,felec);
1071             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1072             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv33);
1073             velec            = _mm_mul_ps(qq33,velec);
1074
1075             /* Update potential sum for this i atom from the interaction with this j atom. */
1076             velec            = _mm_andnot_ps(dummy_mask,velec);
1077             velecsum         = _mm_add_ps(velecsum,velec);
1078
1079             fscal            = felec;
1080
1081             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1082
1083              /* Update vectorial force */
1084             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1085             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1086             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1087
1088             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1089             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1090             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1091
1092             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1093             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1094             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1095             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1096
1097             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1098                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1099                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1100
1101             /* Inner loop uses 308 flops */
1102         }
1103
1104         /* End of innermost loop */
1105
1106         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1107                                               f+i_coord_offset,fshift+i_shift_offset);
1108
1109         ggid                        = gid[iidx];
1110         /* Update potential energies */
1111         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1112         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1113
1114         /* Increment number of inner iterations */
1115         inneriter                  += j_index_end - j_index_start;
1116
1117         /* Outer loop uses 26 flops */
1118     }
1119
1120     /* Increment number of outer iterations */
1121     outeriter        += nri;
1122
1123     /* Update outer/inner flops */
1124
1125     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*308);
1126 }
1127 /*
1128  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_128_fma_single
1129  * Electrostatics interaction: Ewald
1130  * VdW interaction:            LennardJones
1131  * Geometry:                   Water4-Water4
1132  * Calculate force/pot:        Force
1133  */
1134 void
1135 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_128_fma_single
1136                     (t_nblist * gmx_restrict                nlist,
1137                      rvec * gmx_restrict                    xx,
1138                      rvec * gmx_restrict                    ff,
1139                      t_forcerec * gmx_restrict              fr,
1140                      t_mdatoms * gmx_restrict               mdatoms,
1141                      nb_kernel_data_t * gmx_restrict        kernel_data,
1142                      t_nrnb * gmx_restrict                  nrnb)
1143 {
1144     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1145      * just 0 for non-waters.
1146      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1147      * jnr indices corresponding to data put in the four positions in the SIMD register.
1148      */
1149     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1150     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1151     int              jnrA,jnrB,jnrC,jnrD;
1152     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1153     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1154     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1155     real             rcutoff_scalar;
1156     real             *shiftvec,*fshift,*x,*f;
1157     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1158     real             scratch[4*DIM];
1159     __m128           fscal,rcutoff,rcutoff2,jidxall;
1160     int              vdwioffset0;
1161     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1162     int              vdwioffset1;
1163     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1164     int              vdwioffset2;
1165     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1166     int              vdwioffset3;
1167     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1168     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1169     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1170     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1171     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1172     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1173     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1174     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1175     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1176     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1177     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1178     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1179     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1180     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1181     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1182     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1183     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1184     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1185     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1186     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1187     real             *charge;
1188     int              nvdwtype;
1189     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1190     int              *vdwtype;
1191     real             *vdwparam;
1192     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1193     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1194     __m128i          ewitab;
1195     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1196     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1197     real             *ewtab;
1198     __m128           dummy_mask,cutoff_mask;
1199     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1200     __m128           one     = _mm_set1_ps(1.0);
1201     __m128           two     = _mm_set1_ps(2.0);
1202     x                = xx[0];
1203     f                = ff[0];
1204
1205     nri              = nlist->nri;
1206     iinr             = nlist->iinr;
1207     jindex           = nlist->jindex;
1208     jjnr             = nlist->jjnr;
1209     shiftidx         = nlist->shift;
1210     gid              = nlist->gid;
1211     shiftvec         = fr->shift_vec[0];
1212     fshift           = fr->fshift[0];
1213     facel            = _mm_set1_ps(fr->epsfac);
1214     charge           = mdatoms->chargeA;
1215     nvdwtype         = fr->ntype;
1216     vdwparam         = fr->nbfp;
1217     vdwtype          = mdatoms->typeA;
1218
1219     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1220     beta             = _mm_set1_ps(fr->ic->ewaldcoeff);
1221     beta2            = _mm_mul_ps(beta,beta);
1222     beta3            = _mm_mul_ps(beta,beta2);
1223     ewtab            = fr->ic->tabq_coul_F;
1224     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1225     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1226
1227     /* Setup water-specific parameters */
1228     inr              = nlist->iinr[0];
1229     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1230     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1231     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1232     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1233
1234     jq1              = _mm_set1_ps(charge[inr+1]);
1235     jq2              = _mm_set1_ps(charge[inr+2]);
1236     jq3              = _mm_set1_ps(charge[inr+3]);
1237     vdwjidx0A        = 2*vdwtype[inr+0];
1238     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1239     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1240     qq11             = _mm_mul_ps(iq1,jq1);
1241     qq12             = _mm_mul_ps(iq1,jq2);
1242     qq13             = _mm_mul_ps(iq1,jq3);
1243     qq21             = _mm_mul_ps(iq2,jq1);
1244     qq22             = _mm_mul_ps(iq2,jq2);
1245     qq23             = _mm_mul_ps(iq2,jq3);
1246     qq31             = _mm_mul_ps(iq3,jq1);
1247     qq32             = _mm_mul_ps(iq3,jq2);
1248     qq33             = _mm_mul_ps(iq3,jq3);
1249
1250     /* Avoid stupid compiler warnings */
1251     jnrA = jnrB = jnrC = jnrD = 0;
1252     j_coord_offsetA = 0;
1253     j_coord_offsetB = 0;
1254     j_coord_offsetC = 0;
1255     j_coord_offsetD = 0;
1256
1257     outeriter        = 0;
1258     inneriter        = 0;
1259
1260     for(iidx=0;iidx<4*DIM;iidx++)
1261     {
1262         scratch[iidx] = 0.0;
1263     }
1264
1265     /* Start outer loop over neighborlists */
1266     for(iidx=0; iidx<nri; iidx++)
1267     {
1268         /* Load shift vector for this list */
1269         i_shift_offset   = DIM*shiftidx[iidx];
1270
1271         /* Load limits for loop over neighbors */
1272         j_index_start    = jindex[iidx];
1273         j_index_end      = jindex[iidx+1];
1274
1275         /* Get outer coordinate index */
1276         inr              = iinr[iidx];
1277         i_coord_offset   = DIM*inr;
1278
1279         /* Load i particle coords and add shift vector */
1280         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1281                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1282
1283         fix0             = _mm_setzero_ps();
1284         fiy0             = _mm_setzero_ps();
1285         fiz0             = _mm_setzero_ps();
1286         fix1             = _mm_setzero_ps();
1287         fiy1             = _mm_setzero_ps();
1288         fiz1             = _mm_setzero_ps();
1289         fix2             = _mm_setzero_ps();
1290         fiy2             = _mm_setzero_ps();
1291         fiz2             = _mm_setzero_ps();
1292         fix3             = _mm_setzero_ps();
1293         fiy3             = _mm_setzero_ps();
1294         fiz3             = _mm_setzero_ps();
1295
1296         /* Start inner kernel loop */
1297         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1298         {
1299
1300             /* Get j neighbor index, and coordinate index */
1301             jnrA             = jjnr[jidx];
1302             jnrB             = jjnr[jidx+1];
1303             jnrC             = jjnr[jidx+2];
1304             jnrD             = jjnr[jidx+3];
1305             j_coord_offsetA  = DIM*jnrA;
1306             j_coord_offsetB  = DIM*jnrB;
1307             j_coord_offsetC  = DIM*jnrC;
1308             j_coord_offsetD  = DIM*jnrD;
1309
1310             /* load j atom coordinates */
1311             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1312                                               x+j_coord_offsetC,x+j_coord_offsetD,
1313                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1314                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1315
1316             /* Calculate displacement vector */
1317             dx00             = _mm_sub_ps(ix0,jx0);
1318             dy00             = _mm_sub_ps(iy0,jy0);
1319             dz00             = _mm_sub_ps(iz0,jz0);
1320             dx11             = _mm_sub_ps(ix1,jx1);
1321             dy11             = _mm_sub_ps(iy1,jy1);
1322             dz11             = _mm_sub_ps(iz1,jz1);
1323             dx12             = _mm_sub_ps(ix1,jx2);
1324             dy12             = _mm_sub_ps(iy1,jy2);
1325             dz12             = _mm_sub_ps(iz1,jz2);
1326             dx13             = _mm_sub_ps(ix1,jx3);
1327             dy13             = _mm_sub_ps(iy1,jy3);
1328             dz13             = _mm_sub_ps(iz1,jz3);
1329             dx21             = _mm_sub_ps(ix2,jx1);
1330             dy21             = _mm_sub_ps(iy2,jy1);
1331             dz21             = _mm_sub_ps(iz2,jz1);
1332             dx22             = _mm_sub_ps(ix2,jx2);
1333             dy22             = _mm_sub_ps(iy2,jy2);
1334             dz22             = _mm_sub_ps(iz2,jz2);
1335             dx23             = _mm_sub_ps(ix2,jx3);
1336             dy23             = _mm_sub_ps(iy2,jy3);
1337             dz23             = _mm_sub_ps(iz2,jz3);
1338             dx31             = _mm_sub_ps(ix3,jx1);
1339             dy31             = _mm_sub_ps(iy3,jy1);
1340             dz31             = _mm_sub_ps(iz3,jz1);
1341             dx32             = _mm_sub_ps(ix3,jx2);
1342             dy32             = _mm_sub_ps(iy3,jy2);
1343             dz32             = _mm_sub_ps(iz3,jz2);
1344             dx33             = _mm_sub_ps(ix3,jx3);
1345             dy33             = _mm_sub_ps(iy3,jy3);
1346             dz33             = _mm_sub_ps(iz3,jz3);
1347
1348             /* Calculate squared distance and things based on it */
1349             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1350             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1351             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1352             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1353             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1354             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1355             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1356             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1357             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1358             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1359
1360             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1361             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1362             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1363             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1364             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1365             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1366             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1367             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1368             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1369
1370             rinvsq00         = gmx_mm_inv_ps(rsq00);
1371             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1372             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1373             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1374             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1375             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1376             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1377             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1378             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1379             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1380
1381             fjx0             = _mm_setzero_ps();
1382             fjy0             = _mm_setzero_ps();
1383             fjz0             = _mm_setzero_ps();
1384             fjx1             = _mm_setzero_ps();
1385             fjy1             = _mm_setzero_ps();
1386             fjz1             = _mm_setzero_ps();
1387             fjx2             = _mm_setzero_ps();
1388             fjy2             = _mm_setzero_ps();
1389             fjz2             = _mm_setzero_ps();
1390             fjx3             = _mm_setzero_ps();
1391             fjy3             = _mm_setzero_ps();
1392             fjz3             = _mm_setzero_ps();
1393
1394             /**************************
1395              * CALCULATE INTERACTIONS *
1396              **************************/
1397
1398             /* LENNARD-JONES DISPERSION/REPULSION */
1399
1400             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1401             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1402
1403             fscal            = fvdw;
1404
1405              /* Update vectorial force */
1406             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1407             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1408             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1409
1410             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1411             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1412             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1413
1414             /**************************
1415              * CALCULATE INTERACTIONS *
1416              **************************/
1417
1418             r11              = _mm_mul_ps(rsq11,rinv11);
1419
1420             /* EWALD ELECTROSTATICS */
1421
1422             /* Analytical PME correction */
1423             zeta2            = _mm_mul_ps(beta2,rsq11);
1424             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
1425             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1426             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1427             felec            = _mm_mul_ps(qq11,felec);
1428
1429             fscal            = felec;
1430
1431              /* Update vectorial force */
1432             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1433             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1434             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1435
1436             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1437             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1438             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1439
1440             /**************************
1441              * CALCULATE INTERACTIONS *
1442              **************************/
1443
1444             r12              = _mm_mul_ps(rsq12,rinv12);
1445
1446             /* EWALD ELECTROSTATICS */
1447
1448             /* Analytical PME correction */
1449             zeta2            = _mm_mul_ps(beta2,rsq12);
1450             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
1451             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1452             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1453             felec            = _mm_mul_ps(qq12,felec);
1454
1455             fscal            = felec;
1456
1457              /* Update vectorial force */
1458             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1459             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1460             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1461
1462             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1463             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1464             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1465
1466             /**************************
1467              * CALCULATE INTERACTIONS *
1468              **************************/
1469
1470             r13              = _mm_mul_ps(rsq13,rinv13);
1471
1472             /* EWALD ELECTROSTATICS */
1473
1474             /* Analytical PME correction */
1475             zeta2            = _mm_mul_ps(beta2,rsq13);
1476             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
1477             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1478             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1479             felec            = _mm_mul_ps(qq13,felec);
1480
1481             fscal            = felec;
1482
1483              /* Update vectorial force */
1484             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1485             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1486             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1487
1488             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1489             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1490             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1491
1492             /**************************
1493              * CALCULATE INTERACTIONS *
1494              **************************/
1495
1496             r21              = _mm_mul_ps(rsq21,rinv21);
1497
1498             /* EWALD ELECTROSTATICS */
1499
1500             /* Analytical PME correction */
1501             zeta2            = _mm_mul_ps(beta2,rsq21);
1502             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
1503             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1504             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1505             felec            = _mm_mul_ps(qq21,felec);
1506
1507             fscal            = felec;
1508
1509              /* Update vectorial force */
1510             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1511             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1512             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1513
1514             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1515             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1516             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1517
1518             /**************************
1519              * CALCULATE INTERACTIONS *
1520              **************************/
1521
1522             r22              = _mm_mul_ps(rsq22,rinv22);
1523
1524             /* EWALD ELECTROSTATICS */
1525
1526             /* Analytical PME correction */
1527             zeta2            = _mm_mul_ps(beta2,rsq22);
1528             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
1529             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1530             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1531             felec            = _mm_mul_ps(qq22,felec);
1532
1533             fscal            = felec;
1534
1535              /* Update vectorial force */
1536             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1537             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1538             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1539
1540             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1541             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1542             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1543
1544             /**************************
1545              * CALCULATE INTERACTIONS *
1546              **************************/
1547
1548             r23              = _mm_mul_ps(rsq23,rinv23);
1549
1550             /* EWALD ELECTROSTATICS */
1551
1552             /* Analytical PME correction */
1553             zeta2            = _mm_mul_ps(beta2,rsq23);
1554             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
1555             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1556             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1557             felec            = _mm_mul_ps(qq23,felec);
1558
1559             fscal            = felec;
1560
1561              /* Update vectorial force */
1562             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1563             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1564             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1565
1566             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1567             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1568             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1569
1570             /**************************
1571              * CALCULATE INTERACTIONS *
1572              **************************/
1573
1574             r31              = _mm_mul_ps(rsq31,rinv31);
1575
1576             /* EWALD ELECTROSTATICS */
1577
1578             /* Analytical PME correction */
1579             zeta2            = _mm_mul_ps(beta2,rsq31);
1580             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
1581             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1582             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1583             felec            = _mm_mul_ps(qq31,felec);
1584
1585             fscal            = felec;
1586
1587              /* Update vectorial force */
1588             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1589             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1590             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1591
1592             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1593             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1594             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1595
1596             /**************************
1597              * CALCULATE INTERACTIONS *
1598              **************************/
1599
1600             r32              = _mm_mul_ps(rsq32,rinv32);
1601
1602             /* EWALD ELECTROSTATICS */
1603
1604             /* Analytical PME correction */
1605             zeta2            = _mm_mul_ps(beta2,rsq32);
1606             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
1607             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1608             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1609             felec            = _mm_mul_ps(qq32,felec);
1610
1611             fscal            = felec;
1612
1613              /* Update vectorial force */
1614             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1615             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1616             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1617
1618             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1619             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1620             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1621
1622             /**************************
1623              * CALCULATE INTERACTIONS *
1624              **************************/
1625
1626             r33              = _mm_mul_ps(rsq33,rinv33);
1627
1628             /* EWALD ELECTROSTATICS */
1629
1630             /* Analytical PME correction */
1631             zeta2            = _mm_mul_ps(beta2,rsq33);
1632             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
1633             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1634             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1635             felec            = _mm_mul_ps(qq33,felec);
1636
1637             fscal            = felec;
1638
1639              /* Update vectorial force */
1640             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1641             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1642             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1643
1644             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1645             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1646             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1647
1648             fjptrA             = f+j_coord_offsetA;
1649             fjptrB             = f+j_coord_offsetB;
1650             fjptrC             = f+j_coord_offsetC;
1651             fjptrD             = f+j_coord_offsetD;
1652
1653             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1654                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1655                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1656
1657             /* Inner loop uses 285 flops */
1658         }
1659
1660         if(jidx<j_index_end)
1661         {
1662
1663             /* Get j neighbor index, and coordinate index */
1664             jnrlistA         = jjnr[jidx];
1665             jnrlistB         = jjnr[jidx+1];
1666             jnrlistC         = jjnr[jidx+2];
1667             jnrlistD         = jjnr[jidx+3];
1668             /* Sign of each element will be negative for non-real atoms.
1669              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1670              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1671              */
1672             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1673             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1674             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1675             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1676             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1677             j_coord_offsetA  = DIM*jnrA;
1678             j_coord_offsetB  = DIM*jnrB;
1679             j_coord_offsetC  = DIM*jnrC;
1680             j_coord_offsetD  = DIM*jnrD;
1681
1682             /* load j atom coordinates */
1683             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1684                                               x+j_coord_offsetC,x+j_coord_offsetD,
1685                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1686                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1687
1688             /* Calculate displacement vector */
1689             dx00             = _mm_sub_ps(ix0,jx0);
1690             dy00             = _mm_sub_ps(iy0,jy0);
1691             dz00             = _mm_sub_ps(iz0,jz0);
1692             dx11             = _mm_sub_ps(ix1,jx1);
1693             dy11             = _mm_sub_ps(iy1,jy1);
1694             dz11             = _mm_sub_ps(iz1,jz1);
1695             dx12             = _mm_sub_ps(ix1,jx2);
1696             dy12             = _mm_sub_ps(iy1,jy2);
1697             dz12             = _mm_sub_ps(iz1,jz2);
1698             dx13             = _mm_sub_ps(ix1,jx3);
1699             dy13             = _mm_sub_ps(iy1,jy3);
1700             dz13             = _mm_sub_ps(iz1,jz3);
1701             dx21             = _mm_sub_ps(ix2,jx1);
1702             dy21             = _mm_sub_ps(iy2,jy1);
1703             dz21             = _mm_sub_ps(iz2,jz1);
1704             dx22             = _mm_sub_ps(ix2,jx2);
1705             dy22             = _mm_sub_ps(iy2,jy2);
1706             dz22             = _mm_sub_ps(iz2,jz2);
1707             dx23             = _mm_sub_ps(ix2,jx3);
1708             dy23             = _mm_sub_ps(iy2,jy3);
1709             dz23             = _mm_sub_ps(iz2,jz3);
1710             dx31             = _mm_sub_ps(ix3,jx1);
1711             dy31             = _mm_sub_ps(iy3,jy1);
1712             dz31             = _mm_sub_ps(iz3,jz1);
1713             dx32             = _mm_sub_ps(ix3,jx2);
1714             dy32             = _mm_sub_ps(iy3,jy2);
1715             dz32             = _mm_sub_ps(iz3,jz2);
1716             dx33             = _mm_sub_ps(ix3,jx3);
1717             dy33             = _mm_sub_ps(iy3,jy3);
1718             dz33             = _mm_sub_ps(iz3,jz3);
1719
1720             /* Calculate squared distance and things based on it */
1721             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1722             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1723             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1724             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1725             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1726             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1727             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1728             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1729             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1730             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1731
1732             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1733             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1734             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1735             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1736             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1737             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1738             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1739             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1740             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1741
1742             rinvsq00         = gmx_mm_inv_ps(rsq00);
1743             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1744             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1745             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1746             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1747             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1748             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1749             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1750             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1751             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1752
1753             fjx0             = _mm_setzero_ps();
1754             fjy0             = _mm_setzero_ps();
1755             fjz0             = _mm_setzero_ps();
1756             fjx1             = _mm_setzero_ps();
1757             fjy1             = _mm_setzero_ps();
1758             fjz1             = _mm_setzero_ps();
1759             fjx2             = _mm_setzero_ps();
1760             fjy2             = _mm_setzero_ps();
1761             fjz2             = _mm_setzero_ps();
1762             fjx3             = _mm_setzero_ps();
1763             fjy3             = _mm_setzero_ps();
1764             fjz3             = _mm_setzero_ps();
1765
1766             /**************************
1767              * CALCULATE INTERACTIONS *
1768              **************************/
1769
1770             /* LENNARD-JONES DISPERSION/REPULSION */
1771
1772             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1773             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1774
1775             fscal            = fvdw;
1776
1777             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1778
1779              /* Update vectorial force */
1780             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1781             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1782             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1783
1784             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1785             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1786             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1787
1788             /**************************
1789              * CALCULATE INTERACTIONS *
1790              **************************/
1791
1792             r11              = _mm_mul_ps(rsq11,rinv11);
1793             r11              = _mm_andnot_ps(dummy_mask,r11);
1794
1795             /* EWALD ELECTROSTATICS */
1796
1797             /* Analytical PME correction */
1798             zeta2            = _mm_mul_ps(beta2,rsq11);
1799             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
1800             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1801             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1802             felec            = _mm_mul_ps(qq11,felec);
1803
1804             fscal            = felec;
1805
1806             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1807
1808              /* Update vectorial force */
1809             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1810             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1811             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1812
1813             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1814             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1815             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1816
1817             /**************************
1818              * CALCULATE INTERACTIONS *
1819              **************************/
1820
1821             r12              = _mm_mul_ps(rsq12,rinv12);
1822             r12              = _mm_andnot_ps(dummy_mask,r12);
1823
1824             /* EWALD ELECTROSTATICS */
1825
1826             /* Analytical PME correction */
1827             zeta2            = _mm_mul_ps(beta2,rsq12);
1828             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
1829             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1830             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1831             felec            = _mm_mul_ps(qq12,felec);
1832
1833             fscal            = felec;
1834
1835             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1836
1837              /* Update vectorial force */
1838             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1839             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1840             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1841
1842             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1843             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1844             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1845
1846             /**************************
1847              * CALCULATE INTERACTIONS *
1848              **************************/
1849
1850             r13              = _mm_mul_ps(rsq13,rinv13);
1851             r13              = _mm_andnot_ps(dummy_mask,r13);
1852
1853             /* EWALD ELECTROSTATICS */
1854
1855             /* Analytical PME correction */
1856             zeta2            = _mm_mul_ps(beta2,rsq13);
1857             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
1858             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1859             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1860             felec            = _mm_mul_ps(qq13,felec);
1861
1862             fscal            = felec;
1863
1864             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1865
1866              /* Update vectorial force */
1867             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1868             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1869             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1870
1871             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1872             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1873             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1874
1875             /**************************
1876              * CALCULATE INTERACTIONS *
1877              **************************/
1878
1879             r21              = _mm_mul_ps(rsq21,rinv21);
1880             r21              = _mm_andnot_ps(dummy_mask,r21);
1881
1882             /* EWALD ELECTROSTATICS */
1883
1884             /* Analytical PME correction */
1885             zeta2            = _mm_mul_ps(beta2,rsq21);
1886             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
1887             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1888             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1889             felec            = _mm_mul_ps(qq21,felec);
1890
1891             fscal            = felec;
1892
1893             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1894
1895              /* Update vectorial force */
1896             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1897             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1898             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1899
1900             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1901             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1902             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1903
1904             /**************************
1905              * CALCULATE INTERACTIONS *
1906              **************************/
1907
1908             r22              = _mm_mul_ps(rsq22,rinv22);
1909             r22              = _mm_andnot_ps(dummy_mask,r22);
1910
1911             /* EWALD ELECTROSTATICS */
1912
1913             /* Analytical PME correction */
1914             zeta2            = _mm_mul_ps(beta2,rsq22);
1915             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
1916             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1917             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1918             felec            = _mm_mul_ps(qq22,felec);
1919
1920             fscal            = felec;
1921
1922             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1923
1924              /* Update vectorial force */
1925             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1926             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1927             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1928
1929             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1930             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1931             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1932
1933             /**************************
1934              * CALCULATE INTERACTIONS *
1935              **************************/
1936
1937             r23              = _mm_mul_ps(rsq23,rinv23);
1938             r23              = _mm_andnot_ps(dummy_mask,r23);
1939
1940             /* EWALD ELECTROSTATICS */
1941
1942             /* Analytical PME correction */
1943             zeta2            = _mm_mul_ps(beta2,rsq23);
1944             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
1945             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1946             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1947             felec            = _mm_mul_ps(qq23,felec);
1948
1949             fscal            = felec;
1950
1951             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1952
1953              /* Update vectorial force */
1954             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1955             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1956             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1957
1958             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1959             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1960             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1961
1962             /**************************
1963              * CALCULATE INTERACTIONS *
1964              **************************/
1965
1966             r31              = _mm_mul_ps(rsq31,rinv31);
1967             r31              = _mm_andnot_ps(dummy_mask,r31);
1968
1969             /* EWALD ELECTROSTATICS */
1970
1971             /* Analytical PME correction */
1972             zeta2            = _mm_mul_ps(beta2,rsq31);
1973             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
1974             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1975             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1976             felec            = _mm_mul_ps(qq31,felec);
1977
1978             fscal            = felec;
1979
1980             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1981
1982              /* Update vectorial force */
1983             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1984             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1985             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1986
1987             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1988             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1989             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1990
1991             /**************************
1992              * CALCULATE INTERACTIONS *
1993              **************************/
1994
1995             r32              = _mm_mul_ps(rsq32,rinv32);
1996             r32              = _mm_andnot_ps(dummy_mask,r32);
1997
1998             /* EWALD ELECTROSTATICS */
1999
2000             /* Analytical PME correction */
2001             zeta2            = _mm_mul_ps(beta2,rsq32);
2002             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
2003             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2004             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2005             felec            = _mm_mul_ps(qq32,felec);
2006
2007             fscal            = felec;
2008
2009             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2010
2011              /* Update vectorial force */
2012             fix3             = _mm_macc_ps(dx32,fscal,fix3);
2013             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
2014             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
2015
2016             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
2017             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
2018             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
2019
2020             /**************************
2021              * CALCULATE INTERACTIONS *
2022              **************************/
2023
2024             r33              = _mm_mul_ps(rsq33,rinv33);
2025             r33              = _mm_andnot_ps(dummy_mask,r33);
2026
2027             /* EWALD ELECTROSTATICS */
2028
2029             /* Analytical PME correction */
2030             zeta2            = _mm_mul_ps(beta2,rsq33);
2031             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
2032             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2033             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2034             felec            = _mm_mul_ps(qq33,felec);
2035
2036             fscal            = felec;
2037
2038             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2039
2040              /* Update vectorial force */
2041             fix3             = _mm_macc_ps(dx33,fscal,fix3);
2042             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
2043             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
2044
2045             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
2046             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
2047             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
2048
2049             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2050             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2051             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2052             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2053
2054             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2055                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2056                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2057
2058             /* Inner loop uses 294 flops */
2059         }
2060
2061         /* End of innermost loop */
2062
2063         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2064                                               f+i_coord_offset,fshift+i_shift_offset);
2065
2066         /* Increment number of inner iterations */
2067         inneriter                  += j_index_end - j_index_start;
2068
2069         /* Outer loop uses 24 flops */
2070     }
2071
2072     /* Increment number of outer iterations */
2073     outeriter        += nri;
2074
2075     /* Update outer/inner flops */
2076
2077     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*294);
2078 }