src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecEw_VdwLJEw_GeomW4W4_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_avx_128_fma_single
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            LJEwald
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_avx_128_fma_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  96     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  97     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  98     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  99     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 100     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 101     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 102     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 105     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 108     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 109     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 110     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 111     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 112     real             *charge;
 113     int              nvdwtype;
 114     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 115     int              *vdwtype;
 116     real             *vdwparam;
 117     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 118     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 119     __m128           c6grid_00;
 120     __m128           c6grid_11;
 121     __m128           c6grid_12;
 122     __m128           c6grid_13;
 123     __m128           c6grid_21;
 124     __m128           c6grid_22;
 125     __m128           c6grid_23;
 126     __m128           c6grid_31;
 127     __m128           c6grid_32;
 128     __m128           c6grid_33;
 129     real             *vdwgridparam;
 130     __m128           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 131     __m128           one_half = _mm_set1_ps(0.5);
 132     __m128           minus_one = _mm_set1_ps(-1.0);
 133     __m128i          ewitab;
 134     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 135     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 136     real             *ewtab;
 137     __m128           dummy_mask,cutoff_mask;
 138     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 139     __m128           one     = _mm_set1_ps(1.0);
 140     __m128           two     = _mm_set1_ps(2.0);
 141     x                = xx[0];
 142     f                = ff[0];
 143
 144     nri              = nlist->nri;
 145     iinr             = nlist->iinr;
 146     jindex           = nlist->jindex;
 147     jjnr             = nlist->jjnr;
 148     shiftidx         = nlist->shift;
 149     gid              = nlist->gid;
 150     shiftvec         = fr->shift_vec[0];
 151     fshift           = fr->fshift[0];
 152     facel            = _mm_set1_ps(fr->epsfac);
 153     charge           = mdatoms->chargeA;
 154     nvdwtype         = fr->ntype;
 155     vdwparam         = fr->nbfp;
 156     vdwtype          = mdatoms->typeA;
 157     vdwgridparam     = fr->ljpme_c6grid;
 158     sh_lj_ewald      = _mm_set1_ps(fr->ic->sh_lj_ewald);
 159     ewclj            = _mm_set1_ps(fr->ewaldcoeff_lj);
 160     ewclj2           = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
 161
 162     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 163     beta             = _mm_set1_ps(fr->ic->ewaldcoeff_q);
 164     beta2            = _mm_mul_ps(beta,beta);
 165     beta3            = _mm_mul_ps(beta,beta2);
 166     ewtab            = fr->ic->tabq_coul_FDV0;
 167     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 168     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 169
 170     /* Setup water-specific parameters */
 171     inr              = nlist->iinr[0];
 172     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 173     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 174     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 175     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 176
 177     jq1              = _mm_set1_ps(charge[inr+1]);
 178     jq2              = _mm_set1_ps(charge[inr+2]);
 179     jq3              = _mm_set1_ps(charge[inr+3]);
 180     vdwjidx0A        = 2*vdwtype[inr+0];
 181     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 182     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 183     c6grid_00        = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
 184     qq11             = _mm_mul_ps(iq1,jq1);
 185     qq12             = _mm_mul_ps(iq1,jq2);
 186     qq13             = _mm_mul_ps(iq1,jq3);
 187     qq21             = _mm_mul_ps(iq2,jq1);
 188     qq22             = _mm_mul_ps(iq2,jq2);
 189     qq23             = _mm_mul_ps(iq2,jq3);
 190     qq31             = _mm_mul_ps(iq3,jq1);
 191     qq32             = _mm_mul_ps(iq3,jq2);
 192     qq33             = _mm_mul_ps(iq3,jq3);
 193
 194     /* Avoid stupid compiler warnings */
 195     jnrA = jnrB = jnrC = jnrD = 0;
 196     j_coord_offsetA = 0;
 197     j_coord_offsetB = 0;
 198     j_coord_offsetC = 0;
 199     j_coord_offsetD = 0;
 200
 201     outeriter        = 0;
 202     inneriter        = 0;
 203
 204     for(iidx=0;iidx<4*DIM;iidx++)
 205     {
 206         scratch[iidx] = 0.0;
 207     }
 208
 209     /* Start outer loop over neighborlists */
 210     for(iidx=0; iidx<nri; iidx++)
 211     {
 212         /* Load shift vector for this list */
 213         i_shift_offset   = DIM*shiftidx[iidx];
 214
 215         /* Load limits for loop over neighbors */
 216         j_index_start    = jindex[iidx];
 217         j_index_end      = jindex[iidx+1];
 218
 219         /* Get outer coordinate index */
 220         inr              = iinr[iidx];
 221         i_coord_offset   = DIM*inr;
 222
 223         /* Load i particle coords and add shift vector */
 224         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 225                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 226
 227         fix0             = _mm_setzero_ps();
 228         fiy0             = _mm_setzero_ps();
 229         fiz0             = _mm_setzero_ps();
 230         fix1             = _mm_setzero_ps();
 231         fiy1             = _mm_setzero_ps();
 232         fiz1             = _mm_setzero_ps();
 233         fix2             = _mm_setzero_ps();
 234         fiy2             = _mm_setzero_ps();
 235         fiz2             = _mm_setzero_ps();
 236         fix3             = _mm_setzero_ps();
 237         fiy3             = _mm_setzero_ps();
 238         fiz3             = _mm_setzero_ps();
 239
 240         /* Reset potential sums */
 241         velecsum         = _mm_setzero_ps();
 242         vvdwsum          = _mm_setzero_ps();
 243
 244         /* Start inner kernel loop */
 245         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 246         {
 247
 248             /* Get j neighbor index, and coordinate index */
 249             jnrA             = jjnr[jidx];
 250             jnrB             = jjnr[jidx+1];
 251             jnrC             = jjnr[jidx+2];
 252             jnrD             = jjnr[jidx+3];
 253             j_coord_offsetA  = DIM*jnrA;
 254             j_coord_offsetB  = DIM*jnrB;
 255             j_coord_offsetC  = DIM*jnrC;
 256             j_coord_offsetD  = DIM*jnrD;
 257
 258             /* load j atom coordinates */
 259             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 260                                               x+j_coord_offsetC,x+j_coord_offsetD,
 261                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 262                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 263
 264             /* Calculate displacement vector */
 265             dx00             = _mm_sub_ps(ix0,jx0);
 266             dy00             = _mm_sub_ps(iy0,jy0);
 267             dz00             = _mm_sub_ps(iz0,jz0);
 268             dx11             = _mm_sub_ps(ix1,jx1);
 269             dy11             = _mm_sub_ps(iy1,jy1);
 270             dz11             = _mm_sub_ps(iz1,jz1);
 271             dx12             = _mm_sub_ps(ix1,jx2);
 272             dy12             = _mm_sub_ps(iy1,jy2);
 273             dz12             = _mm_sub_ps(iz1,jz2);
 274             dx13             = _mm_sub_ps(ix1,jx3);
 275             dy13             = _mm_sub_ps(iy1,jy3);
 276             dz13             = _mm_sub_ps(iz1,jz3);
 277             dx21             = _mm_sub_ps(ix2,jx1);
 278             dy21             = _mm_sub_ps(iy2,jy1);
 279             dz21             = _mm_sub_ps(iz2,jz1);
 280             dx22             = _mm_sub_ps(ix2,jx2);
 281             dy22             = _mm_sub_ps(iy2,jy2);
 282             dz22             = _mm_sub_ps(iz2,jz2);
 283             dx23             = _mm_sub_ps(ix2,jx3);
 284             dy23             = _mm_sub_ps(iy2,jy3);
 285             dz23             = _mm_sub_ps(iz2,jz3);
 286             dx31             = _mm_sub_ps(ix3,jx1);
 287             dy31             = _mm_sub_ps(iy3,jy1);
 288             dz31             = _mm_sub_ps(iz3,jz1);
 289             dx32             = _mm_sub_ps(ix3,jx2);
 290             dy32             = _mm_sub_ps(iy3,jy2);
 291             dz32             = _mm_sub_ps(iz3,jz2);
 292             dx33             = _mm_sub_ps(ix3,jx3);
 293             dy33             = _mm_sub_ps(iy3,jy3);
 294             dz33             = _mm_sub_ps(iz3,jz3);
 295
 296             /* Calculate squared distance and things based on it */
 297             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 298             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 299             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 300             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 301             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 302             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 303             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 304             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 305             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 306             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 307
 308             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 309             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 310             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 311             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 312             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 313             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 314             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 315             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 316             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 317             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 318
 319             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 320             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 321             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 322             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 323             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 324             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 325             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 326             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 327             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 328             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 329
 330             fjx0             = _mm_setzero_ps();
 331             fjy0             = _mm_setzero_ps();
 332             fjz0             = _mm_setzero_ps();
 333             fjx1             = _mm_setzero_ps();
 334             fjy1             = _mm_setzero_ps();
 335             fjz1             = _mm_setzero_ps();
 336             fjx2             = _mm_setzero_ps();
 337             fjy2             = _mm_setzero_ps();
 338             fjz2             = _mm_setzero_ps();
 339             fjx3             = _mm_setzero_ps();
 340             fjy3             = _mm_setzero_ps();
 341             fjz3             = _mm_setzero_ps();
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             r00              = _mm_mul_ps(rsq00,rinv00);
 348
 349             /* Analytical LJ-PME */
 350             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 351             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 352             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 353             exponent         = gmx_simd_exp_r(ewcljrsq);
 354             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 355             poly             = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
 356             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 357             vvdw6            = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
 358             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 359             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 360             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 361             fvdw             = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
 362
 363             /* Update potential sum for this i atom from the interaction with this j atom. */
 364             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 365
 366             fscal            = fvdw;
 367
 368              /* Update vectorial force */
 369             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 370             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 371             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 372
 373             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 374             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 375             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             r11              = _mm_mul_ps(rsq11,rinv11);
 382
 383             /* EWALD ELECTROSTATICS */
 384
 385             /* Analytical PME correction */
 386             zeta2            = _mm_mul_ps(beta2,rsq11);
 387             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
 388             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 389             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 390             felec            = _mm_mul_ps(qq11,felec);
 391             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 392             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv11);
 393             velec            = _mm_mul_ps(qq11,velec);
 394
 395             /* Update potential sum for this i atom from the interaction with this j atom. */
 396             velecsum         = _mm_add_ps(velecsum,velec);
 397
 398             fscal            = felec;
 399
 400              /* Update vectorial force */
 401             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 402             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 403             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 404
 405             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 406             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 407             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             r12              = _mm_mul_ps(rsq12,rinv12);
 414
 415             /* EWALD ELECTROSTATICS */
 416
 417             /* Analytical PME correction */
 418             zeta2            = _mm_mul_ps(beta2,rsq12);
 419             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
 420             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 421             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 422             felec            = _mm_mul_ps(qq12,felec);
 423             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 424             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv12);
 425             velec            = _mm_mul_ps(qq12,velec);
 426
 427             /* Update potential sum for this i atom from the interaction with this j atom. */
 428             velecsum         = _mm_add_ps(velecsum,velec);
 429
 430             fscal            = felec;
 431
 432              /* Update vectorial force */
 433             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 434             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 435             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 436
 437             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 438             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 439             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             r13              = _mm_mul_ps(rsq13,rinv13);
 446
 447             /* EWALD ELECTROSTATICS */
 448
 449             /* Analytical PME correction */
 450             zeta2            = _mm_mul_ps(beta2,rsq13);
 451             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
 452             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 453             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 454             felec            = _mm_mul_ps(qq13,felec);
 455             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 456             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv13);
 457             velec            = _mm_mul_ps(qq13,velec);
 458
 459             /* Update potential sum for this i atom from the interaction with this j atom. */
 460             velecsum         = _mm_add_ps(velecsum,velec);
 461
 462             fscal            = felec;
 463
 464              /* Update vectorial force */
 465             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 466             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 467             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 468
 469             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 470             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 471             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             r21              = _mm_mul_ps(rsq21,rinv21);
 478
 479             /* EWALD ELECTROSTATICS */
 480
 481             /* Analytical PME correction */
 482             zeta2            = _mm_mul_ps(beta2,rsq21);
 483             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
 484             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 485             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 486             felec            = _mm_mul_ps(qq21,felec);
 487             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 488             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv21);
 489             velec            = _mm_mul_ps(qq21,velec);
 490
 491             /* Update potential sum for this i atom from the interaction with this j atom. */
 492             velecsum         = _mm_add_ps(velecsum,velec);
 493
 494             fscal            = felec;
 495
 496              /* Update vectorial force */
 497             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 498             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 499             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 500
 501             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 502             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 503             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             r22              = _mm_mul_ps(rsq22,rinv22);
 510
 511             /* EWALD ELECTROSTATICS */
 512
 513             /* Analytical PME correction */
 514             zeta2            = _mm_mul_ps(beta2,rsq22);
 515             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
 516             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 517             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 518             felec            = _mm_mul_ps(qq22,felec);
 519             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 520             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv22);
 521             velec            = _mm_mul_ps(qq22,velec);
 522
 523             /* Update potential sum for this i atom from the interaction with this j atom. */
 524             velecsum         = _mm_add_ps(velecsum,velec);
 525
 526             fscal            = felec;
 527
 528              /* Update vectorial force */
 529             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 530             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 531             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 532
 533             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 534             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 535             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 536
 537             /**************************
 538              * CALCULATE INTERACTIONS *
 539              **************************/
 540
 541             r23              = _mm_mul_ps(rsq23,rinv23);
 542
 543             /* EWALD ELECTROSTATICS */
 544
 545             /* Analytical PME correction */
 546             zeta2            = _mm_mul_ps(beta2,rsq23);
 547             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
 548             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 549             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 550             felec            = _mm_mul_ps(qq23,felec);
 551             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 552             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv23);
 553             velec            = _mm_mul_ps(qq23,velec);
 554
 555             /* Update potential sum for this i atom from the interaction with this j atom. */
 556             velecsum         = _mm_add_ps(velecsum,velec);
 557
 558             fscal            = felec;
 559
 560              /* Update vectorial force */
 561             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 562             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 563             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 564
 565             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 566             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 567             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 568
 569             /**************************
 570              * CALCULATE INTERACTIONS *
 571              **************************/
 572
 573             r31              = _mm_mul_ps(rsq31,rinv31);
 574
 575             /* EWALD ELECTROSTATICS */
 576
 577             /* Analytical PME correction */
 578             zeta2            = _mm_mul_ps(beta2,rsq31);
 579             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
 580             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 581             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 582             felec            = _mm_mul_ps(qq31,felec);
 583             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 584             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv31);
 585             velec            = _mm_mul_ps(qq31,velec);
 586
 587             /* Update potential sum for this i atom from the interaction with this j atom. */
 588             velecsum         = _mm_add_ps(velecsum,velec);
 589
 590             fscal            = felec;
 591
 592              /* Update vectorial force */
 593             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 594             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 595             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 596
 597             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 598             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 599             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             r32              = _mm_mul_ps(rsq32,rinv32);
 606
 607             /* EWALD ELECTROSTATICS */
 608
 609             /* Analytical PME correction */
 610             zeta2            = _mm_mul_ps(beta2,rsq32);
 611             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
 612             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 613             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 614             felec            = _mm_mul_ps(qq32,felec);
 615             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 616             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv32);
 617             velec            = _mm_mul_ps(qq32,velec);
 618
 619             /* Update potential sum for this i atom from the interaction with this j atom. */
 620             velecsum         = _mm_add_ps(velecsum,velec);
 621
 622             fscal            = felec;
 623
 624              /* Update vectorial force */
 625             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 626             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 627             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 628
 629             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 630             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 631             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 632
 633             /**************************
 634              * CALCULATE INTERACTIONS *
 635              **************************/
 636
 637             r33              = _mm_mul_ps(rsq33,rinv33);
 638
 639             /* EWALD ELECTROSTATICS */
 640
 641             /* Analytical PME correction */
 642             zeta2            = _mm_mul_ps(beta2,rsq33);
 643             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
 644             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 645             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 646             felec            = _mm_mul_ps(qq33,felec);
 647             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 648             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv33);
 649             velec            = _mm_mul_ps(qq33,velec);
 650
 651             /* Update potential sum for this i atom from the interaction with this j atom. */
 652             velecsum         = _mm_add_ps(velecsum,velec);
 653
 654             fscal            = felec;
 655
 656              /* Update vectorial force */
 657             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 658             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 659             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 660
 661             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 662             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 663             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 664
 665             fjptrA             = f+j_coord_offsetA;
 666             fjptrB             = f+j_coord_offsetB;
 667             fjptrC             = f+j_coord_offsetC;
 668             fjptrD             = f+j_coord_offsetD;
 669
 670             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 671                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 672                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 673
 674             /* Inner loop uses 314 flops */
 675         }
 676
 677         if(jidx<j_index_end)
 678         {
 679
 680             /* Get j neighbor index, and coordinate index */
 681             jnrlistA         = jjnr[jidx];
 682             jnrlistB         = jjnr[jidx+1];
 683             jnrlistC         = jjnr[jidx+2];
 684             jnrlistD         = jjnr[jidx+3];
 685             /* Sign of each element will be negative for non-real atoms.
 686              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 687              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 688              */
 689             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 690             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 691             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 692             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 693             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 694             j_coord_offsetA  = DIM*jnrA;
 695             j_coord_offsetB  = DIM*jnrB;
 696             j_coord_offsetC  = DIM*jnrC;
 697             j_coord_offsetD  = DIM*jnrD;
 698
 699             /* load j atom coordinates */
 700             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 701                                               x+j_coord_offsetC,x+j_coord_offsetD,
 702                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 703                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 704
 705             /* Calculate displacement vector */
 706             dx00             = _mm_sub_ps(ix0,jx0);
 707             dy00             = _mm_sub_ps(iy0,jy0);
 708             dz00             = _mm_sub_ps(iz0,jz0);
 709             dx11             = _mm_sub_ps(ix1,jx1);
 710             dy11             = _mm_sub_ps(iy1,jy1);
 711             dz11             = _mm_sub_ps(iz1,jz1);
 712             dx12             = _mm_sub_ps(ix1,jx2);
 713             dy12             = _mm_sub_ps(iy1,jy2);
 714             dz12             = _mm_sub_ps(iz1,jz2);
 715             dx13             = _mm_sub_ps(ix1,jx3);
 716             dy13             = _mm_sub_ps(iy1,jy3);
 717             dz13             = _mm_sub_ps(iz1,jz3);
 718             dx21             = _mm_sub_ps(ix2,jx1);
 719             dy21             = _mm_sub_ps(iy2,jy1);
 720             dz21             = _mm_sub_ps(iz2,jz1);
 721             dx22             = _mm_sub_ps(ix2,jx2);
 722             dy22             = _mm_sub_ps(iy2,jy2);
 723             dz22             = _mm_sub_ps(iz2,jz2);
 724             dx23             = _mm_sub_ps(ix2,jx3);
 725             dy23             = _mm_sub_ps(iy2,jy3);
 726             dz23             = _mm_sub_ps(iz2,jz3);
 727             dx31             = _mm_sub_ps(ix3,jx1);
 728             dy31             = _mm_sub_ps(iy3,jy1);
 729             dz31             = _mm_sub_ps(iz3,jz1);
 730             dx32             = _mm_sub_ps(ix3,jx2);
 731             dy32             = _mm_sub_ps(iy3,jy2);
 732             dz32             = _mm_sub_ps(iz3,jz2);
 733             dx33             = _mm_sub_ps(ix3,jx3);
 734             dy33             = _mm_sub_ps(iy3,jy3);
 735             dz33             = _mm_sub_ps(iz3,jz3);
 736
 737             /* Calculate squared distance and things based on it */
 738             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 739             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 740             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 741             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 742             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 743             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 744             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 745             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 746             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 747             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 748
 749             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 750             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 751             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 752             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 753             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 754             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 755             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 756             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 757             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 758             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 759
 760             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 761             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 762             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 763             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 764             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 765             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 766             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 767             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 768             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 769             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 770
 771             fjx0             = _mm_setzero_ps();
 772             fjy0             = _mm_setzero_ps();
 773             fjz0             = _mm_setzero_ps();
 774             fjx1             = _mm_setzero_ps();
 775             fjy1             = _mm_setzero_ps();
 776             fjz1             = _mm_setzero_ps();
 777             fjx2             = _mm_setzero_ps();
 778             fjy2             = _mm_setzero_ps();
 779             fjz2             = _mm_setzero_ps();
 780             fjx3             = _mm_setzero_ps();
 781             fjy3             = _mm_setzero_ps();
 782             fjz3             = _mm_setzero_ps();
 783
 784             /**************************
 785              * CALCULATE INTERACTIONS *
 786              **************************/
 787
 788             r00              = _mm_mul_ps(rsq00,rinv00);
 789             r00              = _mm_andnot_ps(dummy_mask,r00);
 790
 791             /* Analytical LJ-PME */
 792             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 793             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
 794             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
 795             exponent         = gmx_simd_exp_r(ewcljrsq);
 796             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 797             poly             = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
 798             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 799             vvdw6            = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
 800             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 801             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 802             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 803             fvdw             = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
 804
 805             /* Update potential sum for this i atom from the interaction with this j atom. */
 806             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 807             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 808
 809             fscal            = fvdw;
 810
 811             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 812
 813              /* Update vectorial force */
 814             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 815             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 816             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 817
 818             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 819             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 820             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 821
 822             /**************************
 823              * CALCULATE INTERACTIONS *
 824              **************************/
 825
 826             r11              = _mm_mul_ps(rsq11,rinv11);
 827             r11              = _mm_andnot_ps(dummy_mask,r11);
 828
 829             /* EWALD ELECTROSTATICS */
 830
 831             /* Analytical PME correction */
 832             zeta2            = _mm_mul_ps(beta2,rsq11);
 833             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
 834             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 835             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 836             felec            = _mm_mul_ps(qq11,felec);
 837             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 838             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv11);
 839             velec            = _mm_mul_ps(qq11,velec);
 840
 841             /* Update potential sum for this i atom from the interaction with this j atom. */
 842             velec            = _mm_andnot_ps(dummy_mask,velec);
 843             velecsum         = _mm_add_ps(velecsum,velec);
 844
 845             fscal            = felec;
 846
 847             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 848
 849              /* Update vectorial force */
 850             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 851             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 852             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 853
 854             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 855             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 856             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 857
 858             /**************************
 859              * CALCULATE INTERACTIONS *
 860              **************************/
 861
 862             r12              = _mm_mul_ps(rsq12,rinv12);
 863             r12              = _mm_andnot_ps(dummy_mask,r12);
 864
 865             /* EWALD ELECTROSTATICS */
 866
 867             /* Analytical PME correction */
 868             zeta2            = _mm_mul_ps(beta2,rsq12);
 869             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
 870             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 871             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 872             felec            = _mm_mul_ps(qq12,felec);
 873             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 874             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv12);
 875             velec            = _mm_mul_ps(qq12,velec);
 876
 877             /* Update potential sum for this i atom from the interaction with this j atom. */
 878             velec            = _mm_andnot_ps(dummy_mask,velec);
 879             velecsum         = _mm_add_ps(velecsum,velec);
 880
 881             fscal            = felec;
 882
 883             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 884
 885              /* Update vectorial force */
 886             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 887             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 888             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 889
 890             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 891             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 892             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 893
 894             /**************************
 895              * CALCULATE INTERACTIONS *
 896              **************************/
 897
 898             r13              = _mm_mul_ps(rsq13,rinv13);
 899             r13              = _mm_andnot_ps(dummy_mask,r13);
 900
 901             /* EWALD ELECTROSTATICS */
 902
 903             /* Analytical PME correction */
 904             zeta2            = _mm_mul_ps(beta2,rsq13);
 905             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
 906             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 907             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 908             felec            = _mm_mul_ps(qq13,felec);
 909             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 910             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv13);
 911             velec            = _mm_mul_ps(qq13,velec);
 912
 913             /* Update potential sum for this i atom from the interaction with this j atom. */
 914             velec            = _mm_andnot_ps(dummy_mask,velec);
 915             velecsum         = _mm_add_ps(velecsum,velec);
 916
 917             fscal            = felec;
 918
 919             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 920
 921              /* Update vectorial force */
 922             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 923             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 924             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 925
 926             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 927             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 928             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 929
 930             /**************************
 931              * CALCULATE INTERACTIONS *
 932              **************************/
 933
 934             r21              = _mm_mul_ps(rsq21,rinv21);
 935             r21              = _mm_andnot_ps(dummy_mask,r21);
 936
 937             /* EWALD ELECTROSTATICS */
 938
 939             /* Analytical PME correction */
 940             zeta2            = _mm_mul_ps(beta2,rsq21);
 941             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
 942             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 943             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 944             felec            = _mm_mul_ps(qq21,felec);
 945             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 946             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv21);
 947             velec            = _mm_mul_ps(qq21,velec);
 948
 949             /* Update potential sum for this i atom from the interaction with this j atom. */
 950             velec            = _mm_andnot_ps(dummy_mask,velec);
 951             velecsum         = _mm_add_ps(velecsum,velec);
 952
 953             fscal            = felec;
 954
 955             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 956
 957              /* Update vectorial force */
 958             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 959             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 960             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 961
 962             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 963             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 964             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 965
 966             /**************************
 967              * CALCULATE INTERACTIONS *
 968              **************************/
 969
 970             r22              = _mm_mul_ps(rsq22,rinv22);
 971             r22              = _mm_andnot_ps(dummy_mask,r22);
 972
 973             /* EWALD ELECTROSTATICS */
 974
 975             /* Analytical PME correction */
 976             zeta2            = _mm_mul_ps(beta2,rsq22);
 977             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
 978             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 979             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 980             felec            = _mm_mul_ps(qq22,felec);
 981             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 982             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv22);
 983             velec            = _mm_mul_ps(qq22,velec);
 984
 985             /* Update potential sum for this i atom from the interaction with this j atom. */
 986             velec            = _mm_andnot_ps(dummy_mask,velec);
 987             velecsum         = _mm_add_ps(velecsum,velec);
 988
 989             fscal            = felec;
 990
 991             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 992
 993              /* Update vectorial force */
 994             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 995             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 996             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 997
 998             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 999             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1000             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1001
1002             /**************************
1003              * CALCULATE INTERACTIONS *
1004              **************************/
1005
1006             r23              = _mm_mul_ps(rsq23,rinv23);
1007             r23              = _mm_andnot_ps(dummy_mask,r23);
1008
1009             /* EWALD ELECTROSTATICS */
1010
1011             /* Analytical PME correction */
1012             zeta2            = _mm_mul_ps(beta2,rsq23);
1013             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
1014             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1015             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1016             felec            = _mm_mul_ps(qq23,felec);
1017             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1018             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv23);
1019             velec            = _mm_mul_ps(qq23,velec);
1020
1021             /* Update potential sum for this i atom from the interaction with this j atom. */
1022             velec            = _mm_andnot_ps(dummy_mask,velec);
1023             velecsum         = _mm_add_ps(velecsum,velec);
1024
1025             fscal            = felec;
1026
1027             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1028
1029              /* Update vectorial force */
1030             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1031             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1032             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1033
1034             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1035             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1036             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1037
1038             /**************************
1039              * CALCULATE INTERACTIONS *
1040              **************************/
1041
1042             r31              = _mm_mul_ps(rsq31,rinv31);
1043             r31              = _mm_andnot_ps(dummy_mask,r31);
1044
1045             /* EWALD ELECTROSTATICS */
1046
1047             /* Analytical PME correction */
1048             zeta2            = _mm_mul_ps(beta2,rsq31);
1049             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
1050             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1051             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1052             felec            = _mm_mul_ps(qq31,felec);
1053             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1054             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv31);
1055             velec            = _mm_mul_ps(qq31,velec);
1056
1057             /* Update potential sum for this i atom from the interaction with this j atom. */
1058             velec            = _mm_andnot_ps(dummy_mask,velec);
1059             velecsum         = _mm_add_ps(velecsum,velec);
1060
1061             fscal            = felec;
1062
1063             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1064
1065              /* Update vectorial force */
1066             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1067             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1068             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1069
1070             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1071             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1072             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1073
1074             /**************************
1075              * CALCULATE INTERACTIONS *
1076              **************************/
1077
1078             r32              = _mm_mul_ps(rsq32,rinv32);
1079             r32              = _mm_andnot_ps(dummy_mask,r32);
1080
1081             /* EWALD ELECTROSTATICS */
1082
1083             /* Analytical PME correction */
1084             zeta2            = _mm_mul_ps(beta2,rsq32);
1085             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
1086             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1087             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1088             felec            = _mm_mul_ps(qq32,felec);
1089             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1090             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv32);
1091             velec            = _mm_mul_ps(qq32,velec);
1092
1093             /* Update potential sum for this i atom from the interaction with this j atom. */
1094             velec            = _mm_andnot_ps(dummy_mask,velec);
1095             velecsum         = _mm_add_ps(velecsum,velec);
1096
1097             fscal            = felec;
1098
1099             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1100
1101              /* Update vectorial force */
1102             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1103             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1104             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1105
1106             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1107             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1108             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1109
1110             /**************************
1111              * CALCULATE INTERACTIONS *
1112              **************************/
1113
1114             r33              = _mm_mul_ps(rsq33,rinv33);
1115             r33              = _mm_andnot_ps(dummy_mask,r33);
1116
1117             /* EWALD ELECTROSTATICS */
1118
1119             /* Analytical PME correction */
1120             zeta2            = _mm_mul_ps(beta2,rsq33);
1121             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
1122             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1123             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1124             felec            = _mm_mul_ps(qq33,felec);
1125             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
1126             velec            = _mm_nmacc_ps(pmecorrV,beta,rinv33);
1127             velec            = _mm_mul_ps(qq33,velec);
1128
1129             /* Update potential sum for this i atom from the interaction with this j atom. */
1130             velec            = _mm_andnot_ps(dummy_mask,velec);
1131             velecsum         = _mm_add_ps(velecsum,velec);
1132
1133             fscal            = felec;
1134
1135             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1136
1137              /* Update vectorial force */
1138             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1139             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1140             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1141
1142             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1143             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1144             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1145
1146             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1147             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1148             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1149             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1150
1151             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1152                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1153                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1154
1155             /* Inner loop uses 324 flops */
1156         }
1157
1158         /* End of innermost loop */
1159
1160         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1161                                               f+i_coord_offset,fshift+i_shift_offset);
1162
1163         ggid                        = gid[iidx];
1164         /* Update potential energies */
1165         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1166         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1167
1168         /* Increment number of inner iterations */
1169         inneriter                  += j_index_end - j_index_start;
1170
1171         /* Outer loop uses 26 flops */
1172     }
1173
1174     /* Increment number of outer iterations */
1175     outeriter        += nri;
1176
1177     /* Update outer/inner flops */
1178
1179     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*324);
1180 }
1181 /*
1182  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_avx_128_fma_single
1183  * Electrostatics interaction: Ewald
1184  * VdW interaction:            LJEwald
1185  * Geometry:                   Water4-Water4
1186  * Calculate force/pot:        Force
1187  */
1188 void
1189 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_avx_128_fma_single
1190                     (t_nblist                    * gmx_restrict       nlist,
1191                      rvec                        * gmx_restrict          xx,
1192                      rvec                        * gmx_restrict          ff,
1193                      t_forcerec                  * gmx_restrict          fr,
1194                      t_mdatoms                   * gmx_restrict     mdatoms,
1195                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1196                      t_nrnb                      * gmx_restrict        nrnb)
1197 {
1198     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1199      * just 0 for non-waters.
1200      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1201      * jnr indices corresponding to data put in the four positions in the SIMD register.
1202      */
1203     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1204     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1205     int              jnrA,jnrB,jnrC,jnrD;
1206     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1207     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1208     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1209     real             rcutoff_scalar;
1210     real             *shiftvec,*fshift,*x,*f;
1211     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1212     real             scratch[4*DIM];
1213     __m128           fscal,rcutoff,rcutoff2,jidxall;
1214     int              vdwioffset0;
1215     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1216     int              vdwioffset1;
1217     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1218     int              vdwioffset2;
1219     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1220     int              vdwioffset3;
1221     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1222     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1223     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1224     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1225     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1226     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1227     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1228     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1229     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1230     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1231     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1232     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1233     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1234     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1235     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1236     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1237     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1238     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1239     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1240     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1241     real             *charge;
1242     int              nvdwtype;
1243     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1244     int              *vdwtype;
1245     real             *vdwparam;
1246     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1247     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1248     __m128           c6grid_00;
1249     __m128           c6grid_11;
1250     __m128           c6grid_12;
1251     __m128           c6grid_13;
1252     __m128           c6grid_21;
1253     __m128           c6grid_22;
1254     __m128           c6grid_23;
1255     __m128           c6grid_31;
1256     __m128           c6grid_32;
1257     __m128           c6grid_33;
1258     real             *vdwgridparam;
1259     __m128           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1260     __m128           one_half = _mm_set1_ps(0.5);
1261     __m128           minus_one = _mm_set1_ps(-1.0);
1262     __m128i          ewitab;
1263     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1264     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1265     real             *ewtab;
1266     __m128           dummy_mask,cutoff_mask;
1267     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1268     __m128           one     = _mm_set1_ps(1.0);
1269     __m128           two     = _mm_set1_ps(2.0);
1270     x                = xx[0];
1271     f                = ff[0];
1272
1273     nri              = nlist->nri;
1274     iinr             = nlist->iinr;
1275     jindex           = nlist->jindex;
1276     jjnr             = nlist->jjnr;
1277     shiftidx         = nlist->shift;
1278     gid              = nlist->gid;
1279     shiftvec         = fr->shift_vec[0];
1280     fshift           = fr->fshift[0];
1281     facel            = _mm_set1_ps(fr->epsfac);
1282     charge           = mdatoms->chargeA;
1283     nvdwtype         = fr->ntype;
1284     vdwparam         = fr->nbfp;
1285     vdwtype          = mdatoms->typeA;
1286     vdwgridparam     = fr->ljpme_c6grid;
1287     sh_lj_ewald      = _mm_set1_ps(fr->ic->sh_lj_ewald);
1288     ewclj            = _mm_set1_ps(fr->ewaldcoeff_lj);
1289     ewclj2           = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
1290
1291     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
1292     beta             = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1293     beta2            = _mm_mul_ps(beta,beta);
1294     beta3            = _mm_mul_ps(beta,beta2);
1295     ewtab            = fr->ic->tabq_coul_F;
1296     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
1297     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1298
1299     /* Setup water-specific parameters */
1300     inr              = nlist->iinr[0];
1301     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1302     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1303     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1304     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1305
1306     jq1              = _mm_set1_ps(charge[inr+1]);
1307     jq2              = _mm_set1_ps(charge[inr+2]);
1308     jq3              = _mm_set1_ps(charge[inr+3]);
1309     vdwjidx0A        = 2*vdwtype[inr+0];
1310     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1311     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1312     c6grid_00        = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
1313     qq11             = _mm_mul_ps(iq1,jq1);
1314     qq12             = _mm_mul_ps(iq1,jq2);
1315     qq13             = _mm_mul_ps(iq1,jq3);
1316     qq21             = _mm_mul_ps(iq2,jq1);
1317     qq22             = _mm_mul_ps(iq2,jq2);
1318     qq23             = _mm_mul_ps(iq2,jq3);
1319     qq31             = _mm_mul_ps(iq3,jq1);
1320     qq32             = _mm_mul_ps(iq3,jq2);
1321     qq33             = _mm_mul_ps(iq3,jq3);
1322
1323     /* Avoid stupid compiler warnings */
1324     jnrA = jnrB = jnrC = jnrD = 0;
1325     j_coord_offsetA = 0;
1326     j_coord_offsetB = 0;
1327     j_coord_offsetC = 0;
1328     j_coord_offsetD = 0;
1329
1330     outeriter        = 0;
1331     inneriter        = 0;
1332
1333     for(iidx=0;iidx<4*DIM;iidx++)
1334     {
1335         scratch[iidx] = 0.0;
1336     }
1337
1338     /* Start outer loop over neighborlists */
1339     for(iidx=0; iidx<nri; iidx++)
1340     {
1341         /* Load shift vector for this list */
1342         i_shift_offset   = DIM*shiftidx[iidx];
1343
1344         /* Load limits for loop over neighbors */
1345         j_index_start    = jindex[iidx];
1346         j_index_end      = jindex[iidx+1];
1347
1348         /* Get outer coordinate index */
1349         inr              = iinr[iidx];
1350         i_coord_offset   = DIM*inr;
1351
1352         /* Load i particle coords and add shift vector */
1353         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1354                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1355
1356         fix0             = _mm_setzero_ps();
1357         fiy0             = _mm_setzero_ps();
1358         fiz0             = _mm_setzero_ps();
1359         fix1             = _mm_setzero_ps();
1360         fiy1             = _mm_setzero_ps();
1361         fiz1             = _mm_setzero_ps();
1362         fix2             = _mm_setzero_ps();
1363         fiy2             = _mm_setzero_ps();
1364         fiz2             = _mm_setzero_ps();
1365         fix3             = _mm_setzero_ps();
1366         fiy3             = _mm_setzero_ps();
1367         fiz3             = _mm_setzero_ps();
1368
1369         /* Start inner kernel loop */
1370         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1371         {
1372
1373             /* Get j neighbor index, and coordinate index */
1374             jnrA             = jjnr[jidx];
1375             jnrB             = jjnr[jidx+1];
1376             jnrC             = jjnr[jidx+2];
1377             jnrD             = jjnr[jidx+3];
1378             j_coord_offsetA  = DIM*jnrA;
1379             j_coord_offsetB  = DIM*jnrB;
1380             j_coord_offsetC  = DIM*jnrC;
1381             j_coord_offsetD  = DIM*jnrD;
1382
1383             /* load j atom coordinates */
1384             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1385                                               x+j_coord_offsetC,x+j_coord_offsetD,
1386                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1387                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1388
1389             /* Calculate displacement vector */
1390             dx00             = _mm_sub_ps(ix0,jx0);
1391             dy00             = _mm_sub_ps(iy0,jy0);
1392             dz00             = _mm_sub_ps(iz0,jz0);
1393             dx11             = _mm_sub_ps(ix1,jx1);
1394             dy11             = _mm_sub_ps(iy1,jy1);
1395             dz11             = _mm_sub_ps(iz1,jz1);
1396             dx12             = _mm_sub_ps(ix1,jx2);
1397             dy12             = _mm_sub_ps(iy1,jy2);
1398             dz12             = _mm_sub_ps(iz1,jz2);
1399             dx13             = _mm_sub_ps(ix1,jx3);
1400             dy13             = _mm_sub_ps(iy1,jy3);
1401             dz13             = _mm_sub_ps(iz1,jz3);
1402             dx21             = _mm_sub_ps(ix2,jx1);
1403             dy21             = _mm_sub_ps(iy2,jy1);
1404             dz21             = _mm_sub_ps(iz2,jz1);
1405             dx22             = _mm_sub_ps(ix2,jx2);
1406             dy22             = _mm_sub_ps(iy2,jy2);
1407             dz22             = _mm_sub_ps(iz2,jz2);
1408             dx23             = _mm_sub_ps(ix2,jx3);
1409             dy23             = _mm_sub_ps(iy2,jy3);
1410             dz23             = _mm_sub_ps(iz2,jz3);
1411             dx31             = _mm_sub_ps(ix3,jx1);
1412             dy31             = _mm_sub_ps(iy3,jy1);
1413             dz31             = _mm_sub_ps(iz3,jz1);
1414             dx32             = _mm_sub_ps(ix3,jx2);
1415             dy32             = _mm_sub_ps(iy3,jy2);
1416             dz32             = _mm_sub_ps(iz3,jz2);
1417             dx33             = _mm_sub_ps(ix3,jx3);
1418             dy33             = _mm_sub_ps(iy3,jy3);
1419             dz33             = _mm_sub_ps(iz3,jz3);
1420
1421             /* Calculate squared distance and things based on it */
1422             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1423             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1424             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1425             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1426             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1427             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1428             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1429             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1430             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1431             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1432
1433             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1434             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1435             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1436             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1437             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1438             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1439             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1440             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1441             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1442             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1443
1444             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1445             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1446             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1447             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1448             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1449             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1450             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1451             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1452             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1453             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1454
1455             fjx0             = _mm_setzero_ps();
1456             fjy0             = _mm_setzero_ps();
1457             fjz0             = _mm_setzero_ps();
1458             fjx1             = _mm_setzero_ps();
1459             fjy1             = _mm_setzero_ps();
1460             fjz1             = _mm_setzero_ps();
1461             fjx2             = _mm_setzero_ps();
1462             fjy2             = _mm_setzero_ps();
1463             fjz2             = _mm_setzero_ps();
1464             fjx3             = _mm_setzero_ps();
1465             fjy3             = _mm_setzero_ps();
1466             fjz3             = _mm_setzero_ps();
1467
1468             /**************************
1469              * CALCULATE INTERACTIONS *
1470              **************************/
1471
1472             r00              = _mm_mul_ps(rsq00,rinv00);
1473
1474             /* Analytical LJ-PME */
1475             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1476             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
1477             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1478             exponent         = gmx_simd_exp_r(ewcljrsq);
1479             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1480             poly             = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
1481             /* f6A = 6 * C6grid * (1 - poly) */
1482             f6A              = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1483             /* f6B = C6grid * exponent * beta^6 */
1484             f6B              = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1485             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1486             fvdw              = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1487
1488             fscal            = fvdw;
1489
1490              /* Update vectorial force */
1491             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1492             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1493             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1494
1495             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1496             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1497             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1498
1499             /**************************
1500              * CALCULATE INTERACTIONS *
1501              **************************/
1502
1503             r11              = _mm_mul_ps(rsq11,rinv11);
1504
1505             /* EWALD ELECTROSTATICS */
1506
1507             /* Analytical PME correction */
1508             zeta2            = _mm_mul_ps(beta2,rsq11);
1509             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
1510             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1511             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1512             felec            = _mm_mul_ps(qq11,felec);
1513
1514             fscal            = felec;
1515
1516              /* Update vectorial force */
1517             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1518             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1519             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1520
1521             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1522             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1523             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1524
1525             /**************************
1526              * CALCULATE INTERACTIONS *
1527              **************************/
1528
1529             r12              = _mm_mul_ps(rsq12,rinv12);
1530
1531             /* EWALD ELECTROSTATICS */
1532
1533             /* Analytical PME correction */
1534             zeta2            = _mm_mul_ps(beta2,rsq12);
1535             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
1536             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1537             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1538             felec            = _mm_mul_ps(qq12,felec);
1539
1540             fscal            = felec;
1541
1542              /* Update vectorial force */
1543             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1544             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1545             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1546
1547             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1548             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1549             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1550
1551             /**************************
1552              * CALCULATE INTERACTIONS *
1553              **************************/
1554
1555             r13              = _mm_mul_ps(rsq13,rinv13);
1556
1557             /* EWALD ELECTROSTATICS */
1558
1559             /* Analytical PME correction */
1560             zeta2            = _mm_mul_ps(beta2,rsq13);
1561             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
1562             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1563             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1564             felec            = _mm_mul_ps(qq13,felec);
1565
1566             fscal            = felec;
1567
1568              /* Update vectorial force */
1569             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1570             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1571             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1572
1573             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1574             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1575             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1576
1577             /**************************
1578              * CALCULATE INTERACTIONS *
1579              **************************/
1580
1581             r21              = _mm_mul_ps(rsq21,rinv21);
1582
1583             /* EWALD ELECTROSTATICS */
1584
1585             /* Analytical PME correction */
1586             zeta2            = _mm_mul_ps(beta2,rsq21);
1587             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
1588             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1589             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1590             felec            = _mm_mul_ps(qq21,felec);
1591
1592             fscal            = felec;
1593
1594              /* Update vectorial force */
1595             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1596             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1597             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1598
1599             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1600             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1601             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1602
1603             /**************************
1604              * CALCULATE INTERACTIONS *
1605              **************************/
1606
1607             r22              = _mm_mul_ps(rsq22,rinv22);
1608
1609             /* EWALD ELECTROSTATICS */
1610
1611             /* Analytical PME correction */
1612             zeta2            = _mm_mul_ps(beta2,rsq22);
1613             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
1614             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1615             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1616             felec            = _mm_mul_ps(qq22,felec);
1617
1618             fscal            = felec;
1619
1620              /* Update vectorial force */
1621             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1622             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1623             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1624
1625             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1626             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1627             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1628
1629             /**************************
1630              * CALCULATE INTERACTIONS *
1631              **************************/
1632
1633             r23              = _mm_mul_ps(rsq23,rinv23);
1634
1635             /* EWALD ELECTROSTATICS */
1636
1637             /* Analytical PME correction */
1638             zeta2            = _mm_mul_ps(beta2,rsq23);
1639             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
1640             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1641             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1642             felec            = _mm_mul_ps(qq23,felec);
1643
1644             fscal            = felec;
1645
1646              /* Update vectorial force */
1647             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1648             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1649             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1650
1651             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1652             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1653             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1654
1655             /**************************
1656              * CALCULATE INTERACTIONS *
1657              **************************/
1658
1659             r31              = _mm_mul_ps(rsq31,rinv31);
1660
1661             /* EWALD ELECTROSTATICS */
1662
1663             /* Analytical PME correction */
1664             zeta2            = _mm_mul_ps(beta2,rsq31);
1665             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
1666             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1667             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1668             felec            = _mm_mul_ps(qq31,felec);
1669
1670             fscal            = felec;
1671
1672              /* Update vectorial force */
1673             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1674             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1675             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1676
1677             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1678             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1679             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1680
1681             /**************************
1682              * CALCULATE INTERACTIONS *
1683              **************************/
1684
1685             r32              = _mm_mul_ps(rsq32,rinv32);
1686
1687             /* EWALD ELECTROSTATICS */
1688
1689             /* Analytical PME correction */
1690             zeta2            = _mm_mul_ps(beta2,rsq32);
1691             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
1692             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1693             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1694             felec            = _mm_mul_ps(qq32,felec);
1695
1696             fscal            = felec;
1697
1698              /* Update vectorial force */
1699             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1700             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1701             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1702
1703             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1704             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1705             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1706
1707             /**************************
1708              * CALCULATE INTERACTIONS *
1709              **************************/
1710
1711             r33              = _mm_mul_ps(rsq33,rinv33);
1712
1713             /* EWALD ELECTROSTATICS */
1714
1715             /* Analytical PME correction */
1716             zeta2            = _mm_mul_ps(beta2,rsq33);
1717             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
1718             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1719             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1720             felec            = _mm_mul_ps(qq33,felec);
1721
1722             fscal            = felec;
1723
1724              /* Update vectorial force */
1725             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1726             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1727             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1728
1729             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1730             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1731             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1732
1733             fjptrA             = f+j_coord_offsetA;
1734             fjptrB             = f+j_coord_offsetB;
1735             fjptrC             = f+j_coord_offsetC;
1736             fjptrD             = f+j_coord_offsetD;
1737
1738             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1739                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1740                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1741
1742             /* Inner loop uses 302 flops */
1743         }
1744
1745         if(jidx<j_index_end)
1746         {
1747
1748             /* Get j neighbor index, and coordinate index */
1749             jnrlistA         = jjnr[jidx];
1750             jnrlistB         = jjnr[jidx+1];
1751             jnrlistC         = jjnr[jidx+2];
1752             jnrlistD         = jjnr[jidx+3];
1753             /* Sign of each element will be negative for non-real atoms.
1754              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1755              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1756              */
1757             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1758             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1759             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1760             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1761             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1762             j_coord_offsetA  = DIM*jnrA;
1763             j_coord_offsetB  = DIM*jnrB;
1764             j_coord_offsetC  = DIM*jnrC;
1765             j_coord_offsetD  = DIM*jnrD;
1766
1767             /* load j atom coordinates */
1768             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1769                                               x+j_coord_offsetC,x+j_coord_offsetD,
1770                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1771                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1772
1773             /* Calculate displacement vector */
1774             dx00             = _mm_sub_ps(ix0,jx0);
1775             dy00             = _mm_sub_ps(iy0,jy0);
1776             dz00             = _mm_sub_ps(iz0,jz0);
1777             dx11             = _mm_sub_ps(ix1,jx1);
1778             dy11             = _mm_sub_ps(iy1,jy1);
1779             dz11             = _mm_sub_ps(iz1,jz1);
1780             dx12             = _mm_sub_ps(ix1,jx2);
1781             dy12             = _mm_sub_ps(iy1,jy2);
1782             dz12             = _mm_sub_ps(iz1,jz2);
1783             dx13             = _mm_sub_ps(ix1,jx3);
1784             dy13             = _mm_sub_ps(iy1,jy3);
1785             dz13             = _mm_sub_ps(iz1,jz3);
1786             dx21             = _mm_sub_ps(ix2,jx1);
1787             dy21             = _mm_sub_ps(iy2,jy1);
1788             dz21             = _mm_sub_ps(iz2,jz1);
1789             dx22             = _mm_sub_ps(ix2,jx2);
1790             dy22             = _mm_sub_ps(iy2,jy2);
1791             dz22             = _mm_sub_ps(iz2,jz2);
1792             dx23             = _mm_sub_ps(ix2,jx3);
1793             dy23             = _mm_sub_ps(iy2,jy3);
1794             dz23             = _mm_sub_ps(iz2,jz3);
1795             dx31             = _mm_sub_ps(ix3,jx1);
1796             dy31             = _mm_sub_ps(iy3,jy1);
1797             dz31             = _mm_sub_ps(iz3,jz1);
1798             dx32             = _mm_sub_ps(ix3,jx2);
1799             dy32             = _mm_sub_ps(iy3,jy2);
1800             dz32             = _mm_sub_ps(iz3,jz2);
1801             dx33             = _mm_sub_ps(ix3,jx3);
1802             dy33             = _mm_sub_ps(iy3,jy3);
1803             dz33             = _mm_sub_ps(iz3,jz3);
1804
1805             /* Calculate squared distance and things based on it */
1806             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1807             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1808             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1809             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1810             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1811             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1812             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1813             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1814             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1815             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1816
1817             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1818             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1819             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1820             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1821             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1822             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1823             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1824             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1825             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1826             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1827
1828             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1829             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1830             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1831             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1832             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1833             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1834             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1835             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1836             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1837             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1838
1839             fjx0             = _mm_setzero_ps();
1840             fjy0             = _mm_setzero_ps();
1841             fjz0             = _mm_setzero_ps();
1842             fjx1             = _mm_setzero_ps();
1843             fjy1             = _mm_setzero_ps();
1844             fjz1             = _mm_setzero_ps();
1845             fjx2             = _mm_setzero_ps();
1846             fjy2             = _mm_setzero_ps();
1847             fjz2             = _mm_setzero_ps();
1848             fjx3             = _mm_setzero_ps();
1849             fjy3             = _mm_setzero_ps();
1850             fjz3             = _mm_setzero_ps();
1851
1852             /**************************
1853              * CALCULATE INTERACTIONS *
1854              **************************/
1855
1856             r00              = _mm_mul_ps(rsq00,rinv00);
1857             r00              = _mm_andnot_ps(dummy_mask,r00);
1858
1859             /* Analytical LJ-PME */
1860             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1861             ewcljrsq         = _mm_mul_ps(ewclj2,rsq00);
1862             ewclj6           = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1863             exponent         = gmx_simd_exp_r(ewcljrsq);
1864             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1865             poly             = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
1866             /* f6A = 6 * C6grid * (1 - poly) */
1867             f6A              = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1868             /* f6B = C6grid * exponent * beta^6 */
1869             f6B              = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1870             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1871             fvdw              = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1872
1873             fscal            = fvdw;
1874
1875             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1876
1877              /* Update vectorial force */
1878             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1879             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1880             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1881
1882             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1883             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1884             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1885
1886             /**************************
1887              * CALCULATE INTERACTIONS *
1888              **************************/
1889
1890             r11              = _mm_mul_ps(rsq11,rinv11);
1891             r11              = _mm_andnot_ps(dummy_mask,r11);
1892
1893             /* EWALD ELECTROSTATICS */
1894
1895             /* Analytical PME correction */
1896             zeta2            = _mm_mul_ps(beta2,rsq11);
1897             rinv3            = _mm_mul_ps(rinvsq11,rinv11);
1898             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1899             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1900             felec            = _mm_mul_ps(qq11,felec);
1901
1902             fscal            = felec;
1903
1904             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1905
1906              /* Update vectorial force */
1907             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1908             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1909             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1910
1911             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1912             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1913             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1914
1915             /**************************
1916              * CALCULATE INTERACTIONS *
1917              **************************/
1918
1919             r12              = _mm_mul_ps(rsq12,rinv12);
1920             r12              = _mm_andnot_ps(dummy_mask,r12);
1921
1922             /* EWALD ELECTROSTATICS */
1923
1924             /* Analytical PME correction */
1925             zeta2            = _mm_mul_ps(beta2,rsq12);
1926             rinv3            = _mm_mul_ps(rinvsq12,rinv12);
1927             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1928             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1929             felec            = _mm_mul_ps(qq12,felec);
1930
1931             fscal            = felec;
1932
1933             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1934
1935              /* Update vectorial force */
1936             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1937             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1938             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1939
1940             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1941             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1942             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1943
1944             /**************************
1945              * CALCULATE INTERACTIONS *
1946              **************************/
1947
1948             r13              = _mm_mul_ps(rsq13,rinv13);
1949             r13              = _mm_andnot_ps(dummy_mask,r13);
1950
1951             /* EWALD ELECTROSTATICS */
1952
1953             /* Analytical PME correction */
1954             zeta2            = _mm_mul_ps(beta2,rsq13);
1955             rinv3            = _mm_mul_ps(rinvsq13,rinv13);
1956             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1957             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1958             felec            = _mm_mul_ps(qq13,felec);
1959
1960             fscal            = felec;
1961
1962             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1963
1964              /* Update vectorial force */
1965             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1966             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1967             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1968
1969             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1970             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1971             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1972
1973             /**************************
1974              * CALCULATE INTERACTIONS *
1975              **************************/
1976
1977             r21              = _mm_mul_ps(rsq21,rinv21);
1978             r21              = _mm_andnot_ps(dummy_mask,r21);
1979
1980             /* EWALD ELECTROSTATICS */
1981
1982             /* Analytical PME correction */
1983             zeta2            = _mm_mul_ps(beta2,rsq21);
1984             rinv3            = _mm_mul_ps(rinvsq21,rinv21);
1985             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
1986             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
1987             felec            = _mm_mul_ps(qq21,felec);
1988
1989             fscal            = felec;
1990
1991             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1992
1993              /* Update vectorial force */
1994             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1995             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1996             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1997
1998             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1999             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
2000             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
2001
2002             /**************************
2003              * CALCULATE INTERACTIONS *
2004              **************************/
2005
2006             r22              = _mm_mul_ps(rsq22,rinv22);
2007             r22              = _mm_andnot_ps(dummy_mask,r22);
2008
2009             /* EWALD ELECTROSTATICS */
2010
2011             /* Analytical PME correction */
2012             zeta2            = _mm_mul_ps(beta2,rsq22);
2013             rinv3            = _mm_mul_ps(rinvsq22,rinv22);
2014             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2015             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2016             felec            = _mm_mul_ps(qq22,felec);
2017
2018             fscal            = felec;
2019
2020             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2021
2022              /* Update vectorial force */
2023             fix2             = _mm_macc_ps(dx22,fscal,fix2);
2024             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
2025             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
2026
2027             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
2028             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
2029             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
2030
2031             /**************************
2032              * CALCULATE INTERACTIONS *
2033              **************************/
2034
2035             r23              = _mm_mul_ps(rsq23,rinv23);
2036             r23              = _mm_andnot_ps(dummy_mask,r23);
2037
2038             /* EWALD ELECTROSTATICS */
2039
2040             /* Analytical PME correction */
2041             zeta2            = _mm_mul_ps(beta2,rsq23);
2042             rinv3            = _mm_mul_ps(rinvsq23,rinv23);
2043             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2044             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2045             felec            = _mm_mul_ps(qq23,felec);
2046
2047             fscal            = felec;
2048
2049             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2050
2051              /* Update vectorial force */
2052             fix2             = _mm_macc_ps(dx23,fscal,fix2);
2053             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
2054             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
2055
2056             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
2057             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
2058             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
2059
2060             /**************************
2061              * CALCULATE INTERACTIONS *
2062              **************************/
2063
2064             r31              = _mm_mul_ps(rsq31,rinv31);
2065             r31              = _mm_andnot_ps(dummy_mask,r31);
2066
2067             /* EWALD ELECTROSTATICS */
2068
2069             /* Analytical PME correction */
2070             zeta2            = _mm_mul_ps(beta2,rsq31);
2071             rinv3            = _mm_mul_ps(rinvsq31,rinv31);
2072             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2073             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2074             felec            = _mm_mul_ps(qq31,felec);
2075
2076             fscal            = felec;
2077
2078             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2079
2080              /* Update vectorial force */
2081             fix3             = _mm_macc_ps(dx31,fscal,fix3);
2082             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
2083             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
2084
2085             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
2086             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
2087             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
2088
2089             /**************************
2090              * CALCULATE INTERACTIONS *
2091              **************************/
2092
2093             r32              = _mm_mul_ps(rsq32,rinv32);
2094             r32              = _mm_andnot_ps(dummy_mask,r32);
2095
2096             /* EWALD ELECTROSTATICS */
2097
2098             /* Analytical PME correction */
2099             zeta2            = _mm_mul_ps(beta2,rsq32);
2100             rinv3            = _mm_mul_ps(rinvsq32,rinv32);
2101             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2102             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2103             felec            = _mm_mul_ps(qq32,felec);
2104
2105             fscal            = felec;
2106
2107             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2108
2109              /* Update vectorial force */
2110             fix3             = _mm_macc_ps(dx32,fscal,fix3);
2111             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
2112             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
2113
2114             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
2115             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
2116             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
2117
2118             /**************************
2119              * CALCULATE INTERACTIONS *
2120              **************************/
2121
2122             r33              = _mm_mul_ps(rsq33,rinv33);
2123             r33              = _mm_andnot_ps(dummy_mask,r33);
2124
2125             /* EWALD ELECTROSTATICS */
2126
2127             /* Analytical PME correction */
2128             zeta2            = _mm_mul_ps(beta2,rsq33);
2129             rinv3            = _mm_mul_ps(rinvsq33,rinv33);
2130             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
2131             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
2132             felec            = _mm_mul_ps(qq33,felec);
2133
2134             fscal            = felec;
2135
2136             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2137
2138              /* Update vectorial force */
2139             fix3             = _mm_macc_ps(dx33,fscal,fix3);
2140             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
2141             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
2142
2143             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
2144             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
2145             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
2146
2147             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2148             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2149             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2150             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2151
2152             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2153                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2154                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2155
2156             /* Inner loop uses 312 flops */
2157         }
2158
2159         /* End of innermost loop */
2160
2161         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2162                                               f+i_coord_offset,fshift+i_shift_offset);
2163
2164         /* Increment number of inner iterations */
2165         inneriter                  += j_index_end - j_index_start;
2166
2167         /* Outer loop uses 24 flops */
2168     }
2169
2170     /* Increment number of outer iterations */
2171     outeriter        += nri;
2172
2173     /* Update outer/inner flops */
2174
2175     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*312);
2176 }