src/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecCoul_VdwLJ_GeomW4W4_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_avx_128_fma_single
  38  * Electrostatics interaction: Coulomb
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_avx_128_fma_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  80     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  81     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  82     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  83     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  84     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  85     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  87     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  88     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  89     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  90     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  91     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  92     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  93     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  94     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  95     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 102     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 103     __m128           dummy_mask,cutoff_mask;
 104     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 105     __m128           one     = _mm_set1_ps(1.0);
 106     __m128           two     = _mm_set1_ps(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_ps(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     /* Setup water-specific parameters */
 125     inr              = nlist->iinr[0];
 126     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 127     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 128     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 129     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131     jq1              = _mm_set1_ps(charge[inr+1]);
 132     jq2              = _mm_set1_ps(charge[inr+2]);
 133     jq3              = _mm_set1_ps(charge[inr+3]);
 134     vdwjidx0A        = 2*vdwtype[inr+0];
 135     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 136     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 137     qq11             = _mm_mul_ps(iq1,jq1);
 138     qq12             = _mm_mul_ps(iq1,jq2);
 139     qq13             = _mm_mul_ps(iq1,jq3);
 140     qq21             = _mm_mul_ps(iq2,jq1);
 141     qq22             = _mm_mul_ps(iq2,jq2);
 142     qq23             = _mm_mul_ps(iq2,jq3);
 143     qq31             = _mm_mul_ps(iq3,jq1);
 144     qq32             = _mm_mul_ps(iq3,jq2);
 145     qq33             = _mm_mul_ps(iq3,jq3);
 146
 147     /* Avoid stupid compiler warnings */
 148     jnrA = jnrB = jnrC = jnrD = 0;
 149     j_coord_offsetA = 0;
 150     j_coord_offsetB = 0;
 151     j_coord_offsetC = 0;
 152     j_coord_offsetD = 0;
 153
 154     outeriter        = 0;
 155     inneriter        = 0;
 156
 157     for(iidx=0;iidx<4*DIM;iidx++)
 158     {
 159         scratch[iidx] = 0.0;
 160     }
 161
 162     /* Start outer loop over neighborlists */
 163     for(iidx=0; iidx<nri; iidx++)
 164     {
 165         /* Load shift vector for this list */
 166         i_shift_offset   = DIM*shiftidx[iidx];
 167
 168         /* Load limits for loop over neighbors */
 169         j_index_start    = jindex[iidx];
 170         j_index_end      = jindex[iidx+1];
 171
 172         /* Get outer coordinate index */
 173         inr              = iinr[iidx];
 174         i_coord_offset   = DIM*inr;
 175
 176         /* Load i particle coords and add shift vector */
 177         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 178                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 179
 180         fix0             = _mm_setzero_ps();
 181         fiy0             = _mm_setzero_ps();
 182         fiz0             = _mm_setzero_ps();
 183         fix1             = _mm_setzero_ps();
 184         fiy1             = _mm_setzero_ps();
 185         fiz1             = _mm_setzero_ps();
 186         fix2             = _mm_setzero_ps();
 187         fiy2             = _mm_setzero_ps();
 188         fiz2             = _mm_setzero_ps();
 189         fix3             = _mm_setzero_ps();
 190         fiy3             = _mm_setzero_ps();
 191         fiz3             = _mm_setzero_ps();
 192
 193         /* Reset potential sums */
 194         velecsum         = _mm_setzero_ps();
 195         vvdwsum          = _mm_setzero_ps();
 196
 197         /* Start inner kernel loop */
 198         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 199         {
 200
 201             /* Get j neighbor index, and coordinate index */
 202             jnrA             = jjnr[jidx];
 203             jnrB             = jjnr[jidx+1];
 204             jnrC             = jjnr[jidx+2];
 205             jnrD             = jjnr[jidx+3];
 206             j_coord_offsetA  = DIM*jnrA;
 207             j_coord_offsetB  = DIM*jnrB;
 208             j_coord_offsetC  = DIM*jnrC;
 209             j_coord_offsetD  = DIM*jnrD;
 210
 211             /* load j atom coordinates */
 212             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 213                                               x+j_coord_offsetC,x+j_coord_offsetD,
 214                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 215                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 216
 217             /* Calculate displacement vector */
 218             dx00             = _mm_sub_ps(ix0,jx0);
 219             dy00             = _mm_sub_ps(iy0,jy0);
 220             dz00             = _mm_sub_ps(iz0,jz0);
 221             dx11             = _mm_sub_ps(ix1,jx1);
 222             dy11             = _mm_sub_ps(iy1,jy1);
 223             dz11             = _mm_sub_ps(iz1,jz1);
 224             dx12             = _mm_sub_ps(ix1,jx2);
 225             dy12             = _mm_sub_ps(iy1,jy2);
 226             dz12             = _mm_sub_ps(iz1,jz2);
 227             dx13             = _mm_sub_ps(ix1,jx3);
 228             dy13             = _mm_sub_ps(iy1,jy3);
 229             dz13             = _mm_sub_ps(iz1,jz3);
 230             dx21             = _mm_sub_ps(ix2,jx1);
 231             dy21             = _mm_sub_ps(iy2,jy1);
 232             dz21             = _mm_sub_ps(iz2,jz1);
 233             dx22             = _mm_sub_ps(ix2,jx2);
 234             dy22             = _mm_sub_ps(iy2,jy2);
 235             dz22             = _mm_sub_ps(iz2,jz2);
 236             dx23             = _mm_sub_ps(ix2,jx3);
 237             dy23             = _mm_sub_ps(iy2,jy3);
 238             dz23             = _mm_sub_ps(iz2,jz3);
 239             dx31             = _mm_sub_ps(ix3,jx1);
 240             dy31             = _mm_sub_ps(iy3,jy1);
 241             dz31             = _mm_sub_ps(iz3,jz1);
 242             dx32             = _mm_sub_ps(ix3,jx2);
 243             dy32             = _mm_sub_ps(iy3,jy2);
 244             dz32             = _mm_sub_ps(iz3,jz2);
 245             dx33             = _mm_sub_ps(ix3,jx3);
 246             dy33             = _mm_sub_ps(iy3,jy3);
 247             dz33             = _mm_sub_ps(iz3,jz3);
 248
 249             /* Calculate squared distance and things based on it */
 250             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 251             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 252             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 253             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 254             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 255             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 256             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 257             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 258             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 259             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 260
 261             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 262             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 263             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 264             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 265             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 266             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 267             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 268             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 269             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 270
 271             rinvsq00         = gmx_mm_inv_ps(rsq00);
 272             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 273             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 274             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 275             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 276             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 277             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 278             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 279             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 280             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 281
 282             fjx0             = _mm_setzero_ps();
 283             fjy0             = _mm_setzero_ps();
 284             fjz0             = _mm_setzero_ps();
 285             fjx1             = _mm_setzero_ps();
 286             fjy1             = _mm_setzero_ps();
 287             fjz1             = _mm_setzero_ps();
 288             fjx2             = _mm_setzero_ps();
 289             fjy2             = _mm_setzero_ps();
 290             fjz2             = _mm_setzero_ps();
 291             fjx3             = _mm_setzero_ps();
 292             fjy3             = _mm_setzero_ps();
 293             fjz3             = _mm_setzero_ps();
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             /* LENNARD-JONES DISPERSION/REPULSION */
 300
 301             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 302             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 303             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 304             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 305             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 306
 307             /* Update potential sum for this i atom from the interaction with this j atom. */
 308             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 309
 310             fscal            = fvdw;
 311
 312              /* Update vectorial force */
 313             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 314             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 315             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 316
 317             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 318             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 319             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 320
 321             /**************************
 322              * CALCULATE INTERACTIONS *
 323              **************************/
 324
 325             /* COULOMB ELECTROSTATICS */
 326             velec            = _mm_mul_ps(qq11,rinv11);
 327             felec            = _mm_mul_ps(velec,rinvsq11);
 328
 329             /* Update potential sum for this i atom from the interaction with this j atom. */
 330             velecsum         = _mm_add_ps(velecsum,velec);
 331
 332             fscal            = felec;
 333
 334              /* Update vectorial force */
 335             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 336             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 337             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 338
 339             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 340             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 341             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             /* COULOMB ELECTROSTATICS */
 348             velec            = _mm_mul_ps(qq12,rinv12);
 349             felec            = _mm_mul_ps(velec,rinvsq12);
 350
 351             /* Update potential sum for this i atom from the interaction with this j atom. */
 352             velecsum         = _mm_add_ps(velecsum,velec);
 353
 354             fscal            = felec;
 355
 356              /* Update vectorial force */
 357             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 358             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 359             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 360
 361             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 362             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 363             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             /* COULOMB ELECTROSTATICS */
 370             velec            = _mm_mul_ps(qq13,rinv13);
 371             felec            = _mm_mul_ps(velec,rinvsq13);
 372
 373             /* Update potential sum for this i atom from the interaction with this j atom. */
 374             velecsum         = _mm_add_ps(velecsum,velec);
 375
 376             fscal            = felec;
 377
 378              /* Update vectorial force */
 379             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 380             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 381             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 382
 383             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 384             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 385             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 386
 387             /**************************
 388              * CALCULATE INTERACTIONS *
 389              **************************/
 390
 391             /* COULOMB ELECTROSTATICS */
 392             velec            = _mm_mul_ps(qq21,rinv21);
 393             felec            = _mm_mul_ps(velec,rinvsq21);
 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             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 402             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 403             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 404
 405             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 406             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 407             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             /* COULOMB ELECTROSTATICS */
 414             velec            = _mm_mul_ps(qq22,rinv22);
 415             felec            = _mm_mul_ps(velec,rinvsq22);
 416
 417             /* Update potential sum for this i atom from the interaction with this j atom. */
 418             velecsum         = _mm_add_ps(velecsum,velec);
 419
 420             fscal            = felec;
 421
 422              /* Update vectorial force */
 423             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 424             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 425             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 426
 427             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 428             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 429             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 430
 431             /**************************
 432              * CALCULATE INTERACTIONS *
 433              **************************/
 434
 435             /* COULOMB ELECTROSTATICS */
 436             velec            = _mm_mul_ps(qq23,rinv23);
 437             felec            = _mm_mul_ps(velec,rinvsq23);
 438
 439             /* Update potential sum for this i atom from the interaction with this j atom. */
 440             velecsum         = _mm_add_ps(velecsum,velec);
 441
 442             fscal            = felec;
 443
 444              /* Update vectorial force */
 445             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 446             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 447             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 448
 449             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 450             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 451             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             /* COULOMB ELECTROSTATICS */
 458             velec            = _mm_mul_ps(qq31,rinv31);
 459             felec            = _mm_mul_ps(velec,rinvsq31);
 460
 461             /* Update potential sum for this i atom from the interaction with this j atom. */
 462             velecsum         = _mm_add_ps(velecsum,velec);
 463
 464             fscal            = felec;
 465
 466              /* Update vectorial force */
 467             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 468             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 469             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 470
 471             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 472             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 473             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 474
 475             /**************************
 476              * CALCULATE INTERACTIONS *
 477              **************************/
 478
 479             /* COULOMB ELECTROSTATICS */
 480             velec            = _mm_mul_ps(qq32,rinv32);
 481             felec            = _mm_mul_ps(velec,rinvsq32);
 482
 483             /* Update potential sum for this i atom from the interaction with this j atom. */
 484             velecsum         = _mm_add_ps(velecsum,velec);
 485
 486             fscal            = felec;
 487
 488              /* Update vectorial force */
 489             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 490             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 491             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 492
 493             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 494             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 495             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             /* COULOMB ELECTROSTATICS */
 502             velec            = _mm_mul_ps(qq33,rinv33);
 503             felec            = _mm_mul_ps(velec,rinvsq33);
 504
 505             /* Update potential sum for this i atom from the interaction with this j atom. */
 506             velecsum         = _mm_add_ps(velecsum,velec);
 507
 508             fscal            = felec;
 509
 510              /* Update vectorial force */
 511             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 512             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 513             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 514
 515             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 516             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 517             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 518
 519             fjptrA             = f+j_coord_offsetA;
 520             fjptrB             = f+j_coord_offsetB;
 521             fjptrC             = f+j_coord_offsetC;
 522             fjptrD             = f+j_coord_offsetD;
 523
 524             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 525                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 526                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 527
 528             /* Inner loop uses 317 flops */
 529         }
 530
 531         if(jidx<j_index_end)
 532         {
 533
 534             /* Get j neighbor index, and coordinate index */
 535             jnrlistA         = jjnr[jidx];
 536             jnrlistB         = jjnr[jidx+1];
 537             jnrlistC         = jjnr[jidx+2];
 538             jnrlistD         = jjnr[jidx+3];
 539             /* Sign of each element will be negative for non-real atoms.
 540              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 541              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 542              */
 543             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 544             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 545             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 546             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 547             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 548             j_coord_offsetA  = DIM*jnrA;
 549             j_coord_offsetB  = DIM*jnrB;
 550             j_coord_offsetC  = DIM*jnrC;
 551             j_coord_offsetD  = DIM*jnrD;
 552
 553             /* load j atom coordinates */
 554             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 555                                               x+j_coord_offsetC,x+j_coord_offsetD,
 556                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 557                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 558
 559             /* Calculate displacement vector */
 560             dx00             = _mm_sub_ps(ix0,jx0);
 561             dy00             = _mm_sub_ps(iy0,jy0);
 562             dz00             = _mm_sub_ps(iz0,jz0);
 563             dx11             = _mm_sub_ps(ix1,jx1);
 564             dy11             = _mm_sub_ps(iy1,jy1);
 565             dz11             = _mm_sub_ps(iz1,jz1);
 566             dx12             = _mm_sub_ps(ix1,jx2);
 567             dy12             = _mm_sub_ps(iy1,jy2);
 568             dz12             = _mm_sub_ps(iz1,jz2);
 569             dx13             = _mm_sub_ps(ix1,jx3);
 570             dy13             = _mm_sub_ps(iy1,jy3);
 571             dz13             = _mm_sub_ps(iz1,jz3);
 572             dx21             = _mm_sub_ps(ix2,jx1);
 573             dy21             = _mm_sub_ps(iy2,jy1);
 574             dz21             = _mm_sub_ps(iz2,jz1);
 575             dx22             = _mm_sub_ps(ix2,jx2);
 576             dy22             = _mm_sub_ps(iy2,jy2);
 577             dz22             = _mm_sub_ps(iz2,jz2);
 578             dx23             = _mm_sub_ps(ix2,jx3);
 579             dy23             = _mm_sub_ps(iy2,jy3);
 580             dz23             = _mm_sub_ps(iz2,jz3);
 581             dx31             = _mm_sub_ps(ix3,jx1);
 582             dy31             = _mm_sub_ps(iy3,jy1);
 583             dz31             = _mm_sub_ps(iz3,jz1);
 584             dx32             = _mm_sub_ps(ix3,jx2);
 585             dy32             = _mm_sub_ps(iy3,jy2);
 586             dz32             = _mm_sub_ps(iz3,jz2);
 587             dx33             = _mm_sub_ps(ix3,jx3);
 588             dy33             = _mm_sub_ps(iy3,jy3);
 589             dz33             = _mm_sub_ps(iz3,jz3);
 590
 591             /* Calculate squared distance and things based on it */
 592             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 593             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 594             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 595             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 596             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 597             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 598             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 599             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 600             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 601             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 602
 603             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 604             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 605             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 606             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 607             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 608             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 609             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 610             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 611             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 612
 613             rinvsq00         = gmx_mm_inv_ps(rsq00);
 614             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 615             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 616             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 617             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 618             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 619             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 620             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 621             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 622             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 623
 624             fjx0             = _mm_setzero_ps();
 625             fjy0             = _mm_setzero_ps();
 626             fjz0             = _mm_setzero_ps();
 627             fjx1             = _mm_setzero_ps();
 628             fjy1             = _mm_setzero_ps();
 629             fjz1             = _mm_setzero_ps();
 630             fjx2             = _mm_setzero_ps();
 631             fjy2             = _mm_setzero_ps();
 632             fjz2             = _mm_setzero_ps();
 633             fjx3             = _mm_setzero_ps();
 634             fjy3             = _mm_setzero_ps();
 635             fjz3             = _mm_setzero_ps();
 636
 637             /**************************
 638              * CALCULATE INTERACTIONS *
 639              **************************/
 640
 641             /* LENNARD-JONES DISPERSION/REPULSION */
 642
 643             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 644             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 645             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 646             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 647             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 648
 649             /* Update potential sum for this i atom from the interaction with this j atom. */
 650             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 651             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 652
 653             fscal            = fvdw;
 654
 655             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 656
 657              /* Update vectorial force */
 658             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 659             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 660             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 661
 662             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 663             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 664             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 665
 666             /**************************
 667              * CALCULATE INTERACTIONS *
 668              **************************/
 669
 670             /* COULOMB ELECTROSTATICS */
 671             velec            = _mm_mul_ps(qq11,rinv11);
 672             felec            = _mm_mul_ps(velec,rinvsq11);
 673
 674             /* Update potential sum for this i atom from the interaction with this j atom. */
 675             velec            = _mm_andnot_ps(dummy_mask,velec);
 676             velecsum         = _mm_add_ps(velecsum,velec);
 677
 678             fscal            = felec;
 679
 680             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 681
 682              /* Update vectorial force */
 683             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 684             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 685             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 686
 687             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 688             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 689             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 690
 691             /**************************
 692              * CALCULATE INTERACTIONS *
 693              **************************/
 694
 695             /* COULOMB ELECTROSTATICS */
 696             velec            = _mm_mul_ps(qq12,rinv12);
 697             felec            = _mm_mul_ps(velec,rinvsq12);
 698
 699             /* Update potential sum for this i atom from the interaction with this j atom. */
 700             velec            = _mm_andnot_ps(dummy_mask,velec);
 701             velecsum         = _mm_add_ps(velecsum,velec);
 702
 703             fscal            = felec;
 704
 705             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 706
 707              /* Update vectorial force */
 708             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 709             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 710             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 711
 712             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 713             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 714             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 715
 716             /**************************
 717              * CALCULATE INTERACTIONS *
 718              **************************/
 719
 720             /* COULOMB ELECTROSTATICS */
 721             velec            = _mm_mul_ps(qq13,rinv13);
 722             felec            = _mm_mul_ps(velec,rinvsq13);
 723
 724             /* Update potential sum for this i atom from the interaction with this j atom. */
 725             velec            = _mm_andnot_ps(dummy_mask,velec);
 726             velecsum         = _mm_add_ps(velecsum,velec);
 727
 728             fscal            = felec;
 729
 730             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 731
 732              /* Update vectorial force */
 733             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 734             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 735             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 736
 737             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 738             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 739             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 740
 741             /**************************
 742              * CALCULATE INTERACTIONS *
 743              **************************/
 744
 745             /* COULOMB ELECTROSTATICS */
 746             velec            = _mm_mul_ps(qq21,rinv21);
 747             felec            = _mm_mul_ps(velec,rinvsq21);
 748
 749             /* Update potential sum for this i atom from the interaction with this j atom. */
 750             velec            = _mm_andnot_ps(dummy_mask,velec);
 751             velecsum         = _mm_add_ps(velecsum,velec);
 752
 753             fscal            = felec;
 754
 755             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 756
 757              /* Update vectorial force */
 758             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 759             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 760             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 761
 762             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 763             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 764             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 765
 766             /**************************
 767              * CALCULATE INTERACTIONS *
 768              **************************/
 769
 770             /* COULOMB ELECTROSTATICS */
 771             velec            = _mm_mul_ps(qq22,rinv22);
 772             felec            = _mm_mul_ps(velec,rinvsq22);
 773
 774             /* Update potential sum for this i atom from the interaction with this j atom. */
 775             velec            = _mm_andnot_ps(dummy_mask,velec);
 776             velecsum         = _mm_add_ps(velecsum,velec);
 777
 778             fscal            = felec;
 779
 780             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 781
 782              /* Update vectorial force */
 783             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 784             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 785             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 786
 787             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 788             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 789             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 790
 791             /**************************
 792              * CALCULATE INTERACTIONS *
 793              **************************/
 794
 795             /* COULOMB ELECTROSTATICS */
 796             velec            = _mm_mul_ps(qq23,rinv23);
 797             felec            = _mm_mul_ps(velec,rinvsq23);
 798
 799             /* Update potential sum for this i atom from the interaction with this j atom. */
 800             velec            = _mm_andnot_ps(dummy_mask,velec);
 801             velecsum         = _mm_add_ps(velecsum,velec);
 802
 803             fscal            = felec;
 804
 805             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 806
 807              /* Update vectorial force */
 808             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 809             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 810             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 811
 812             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 813             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 814             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 815
 816             /**************************
 817              * CALCULATE INTERACTIONS *
 818              **************************/
 819
 820             /* COULOMB ELECTROSTATICS */
 821             velec            = _mm_mul_ps(qq31,rinv31);
 822             felec            = _mm_mul_ps(velec,rinvsq31);
 823
 824             /* Update potential sum for this i atom from the interaction with this j atom. */
 825             velec            = _mm_andnot_ps(dummy_mask,velec);
 826             velecsum         = _mm_add_ps(velecsum,velec);
 827
 828             fscal            = felec;
 829
 830             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 831
 832              /* Update vectorial force */
 833             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 834             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 835             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 836
 837             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 838             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 839             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 840
 841             /**************************
 842              * CALCULATE INTERACTIONS *
 843              **************************/
 844
 845             /* COULOMB ELECTROSTATICS */
 846             velec            = _mm_mul_ps(qq32,rinv32);
 847             felec            = _mm_mul_ps(velec,rinvsq32);
 848
 849             /* Update potential sum for this i atom from the interaction with this j atom. */
 850             velec            = _mm_andnot_ps(dummy_mask,velec);
 851             velecsum         = _mm_add_ps(velecsum,velec);
 852
 853             fscal            = felec;
 854
 855             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 856
 857              /* Update vectorial force */
 858             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 859             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 860             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 861
 862             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 863             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 864             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             /* COULOMB ELECTROSTATICS */
 871             velec            = _mm_mul_ps(qq33,rinv33);
 872             felec            = _mm_mul_ps(velec,rinvsq33);
 873
 874             /* Update potential sum for this i atom from the interaction with this j atom. */
 875             velec            = _mm_andnot_ps(dummy_mask,velec);
 876             velecsum         = _mm_add_ps(velecsum,velec);
 877
 878             fscal            = felec;
 879
 880             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 881
 882              /* Update vectorial force */
 883             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 884             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 885             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 886
 887             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 888             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 889             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 890
 891             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 892             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 893             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 894             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 895
 896             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 897                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 898                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 899
 900             /* Inner loop uses 317 flops */
 901         }
 902
 903         /* End of innermost loop */
 904
 905         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 906                                               f+i_coord_offset,fshift+i_shift_offset);
 907
 908         ggid                        = gid[iidx];
 909         /* Update potential energies */
 910         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 911         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 912
 913         /* Increment number of inner iterations */
 914         inneriter                  += j_index_end - j_index_start;
 915
 916         /* Outer loop uses 26 flops */
 917     }
 918
 919     /* Increment number of outer iterations */
 920     outeriter        += nri;
 921
 922     /* Update outer/inner flops */
 923
 924     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*317);
 925 }
 926 /*
 927  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_128_fma_single
 928  * Electrostatics interaction: Coulomb
 929  * VdW interaction:            LennardJones
 930  * Geometry:                   Water4-Water4
 931  * Calculate force/pot:        Force
 932  */
 933 void
 934 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_128_fma_single
 935                     (t_nblist * gmx_restrict                nlist,
 936                      rvec * gmx_restrict                    xx,
 937                      rvec * gmx_restrict                    ff,
 938                      t_forcerec * gmx_restrict              fr,
 939                      t_mdatoms * gmx_restrict               mdatoms,
 940                      nb_kernel_data_t * gmx_restrict        kernel_data,
 941                      t_nrnb * gmx_restrict                  nrnb)
 942 {
 943     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 944      * just 0 for non-waters.
 945      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 946      * jnr indices corresponding to data put in the four positions in the SIMD register.
 947      */
 948     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 949     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 950     int              jnrA,jnrB,jnrC,jnrD;
 951     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 952     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 953     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 954     real             rcutoff_scalar;
 955     real             *shiftvec,*fshift,*x,*f;
 956     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 957     real             scratch[4*DIM];
 958     __m128           fscal,rcutoff,rcutoff2,jidxall;
 959     int              vdwioffset0;
 960     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 961     int              vdwioffset1;
 962     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 963     int              vdwioffset2;
 964     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 965     int              vdwioffset3;
 966     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 967     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 968     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 969     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
 970     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 971     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
 972     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 973     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 974     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 975     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 976     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 977     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 978     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 979     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 980     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 981     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 982     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 983     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 984     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 985     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 986     real             *charge;
 987     int              nvdwtype;
 988     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 989     int              *vdwtype;
 990     real             *vdwparam;
 991     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 992     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 993     __m128           dummy_mask,cutoff_mask;
 994     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 995     __m128           one     = _mm_set1_ps(1.0);
 996     __m128           two     = _mm_set1_ps(2.0);
 997     x                = xx[0];
 998     f                = ff[0];
 999
1000     nri              = nlist->nri;
1001     iinr             = nlist->iinr;
1002     jindex           = nlist->jindex;
1003     jjnr             = nlist->jjnr;
1004     shiftidx         = nlist->shift;
1005     gid              = nlist->gid;
1006     shiftvec         = fr->shift_vec[0];
1007     fshift           = fr->fshift[0];
1008     facel            = _mm_set1_ps(fr->epsfac);
1009     charge           = mdatoms->chargeA;
1010     nvdwtype         = fr->ntype;
1011     vdwparam         = fr->nbfp;
1012     vdwtype          = mdatoms->typeA;
1013
1014     /* Setup water-specific parameters */
1015     inr              = nlist->iinr[0];
1016     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1017     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1018     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1019     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1020
1021     jq1              = _mm_set1_ps(charge[inr+1]);
1022     jq2              = _mm_set1_ps(charge[inr+2]);
1023     jq3              = _mm_set1_ps(charge[inr+3]);
1024     vdwjidx0A        = 2*vdwtype[inr+0];
1025     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1026     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1027     qq11             = _mm_mul_ps(iq1,jq1);
1028     qq12             = _mm_mul_ps(iq1,jq2);
1029     qq13             = _mm_mul_ps(iq1,jq3);
1030     qq21             = _mm_mul_ps(iq2,jq1);
1031     qq22             = _mm_mul_ps(iq2,jq2);
1032     qq23             = _mm_mul_ps(iq2,jq3);
1033     qq31             = _mm_mul_ps(iq3,jq1);
1034     qq32             = _mm_mul_ps(iq3,jq2);
1035     qq33             = _mm_mul_ps(iq3,jq3);
1036
1037     /* Avoid stupid compiler warnings */
1038     jnrA = jnrB = jnrC = jnrD = 0;
1039     j_coord_offsetA = 0;
1040     j_coord_offsetB = 0;
1041     j_coord_offsetC = 0;
1042     j_coord_offsetD = 0;
1043
1044     outeriter        = 0;
1045     inneriter        = 0;
1046
1047     for(iidx=0;iidx<4*DIM;iidx++)
1048     {
1049         scratch[iidx] = 0.0;
1050     }
1051
1052     /* Start outer loop over neighborlists */
1053     for(iidx=0; iidx<nri; iidx++)
1054     {
1055         /* Load shift vector for this list */
1056         i_shift_offset   = DIM*shiftidx[iidx];
1057
1058         /* Load limits for loop over neighbors */
1059         j_index_start    = jindex[iidx];
1060         j_index_end      = jindex[iidx+1];
1061
1062         /* Get outer coordinate index */
1063         inr              = iinr[iidx];
1064         i_coord_offset   = DIM*inr;
1065
1066         /* Load i particle coords and add shift vector */
1067         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1068                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1069
1070         fix0             = _mm_setzero_ps();
1071         fiy0             = _mm_setzero_ps();
1072         fiz0             = _mm_setzero_ps();
1073         fix1             = _mm_setzero_ps();
1074         fiy1             = _mm_setzero_ps();
1075         fiz1             = _mm_setzero_ps();
1076         fix2             = _mm_setzero_ps();
1077         fiy2             = _mm_setzero_ps();
1078         fiz2             = _mm_setzero_ps();
1079         fix3             = _mm_setzero_ps();
1080         fiy3             = _mm_setzero_ps();
1081         fiz3             = _mm_setzero_ps();
1082
1083         /* Start inner kernel loop */
1084         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1085         {
1086
1087             /* Get j neighbor index, and coordinate index */
1088             jnrA             = jjnr[jidx];
1089             jnrB             = jjnr[jidx+1];
1090             jnrC             = jjnr[jidx+2];
1091             jnrD             = jjnr[jidx+3];
1092             j_coord_offsetA  = DIM*jnrA;
1093             j_coord_offsetB  = DIM*jnrB;
1094             j_coord_offsetC  = DIM*jnrC;
1095             j_coord_offsetD  = DIM*jnrD;
1096
1097             /* load j atom coordinates */
1098             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1099                                               x+j_coord_offsetC,x+j_coord_offsetD,
1100                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1101                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1102
1103             /* Calculate displacement vector */
1104             dx00             = _mm_sub_ps(ix0,jx0);
1105             dy00             = _mm_sub_ps(iy0,jy0);
1106             dz00             = _mm_sub_ps(iz0,jz0);
1107             dx11             = _mm_sub_ps(ix1,jx1);
1108             dy11             = _mm_sub_ps(iy1,jy1);
1109             dz11             = _mm_sub_ps(iz1,jz1);
1110             dx12             = _mm_sub_ps(ix1,jx2);
1111             dy12             = _mm_sub_ps(iy1,jy2);
1112             dz12             = _mm_sub_ps(iz1,jz2);
1113             dx13             = _mm_sub_ps(ix1,jx3);
1114             dy13             = _mm_sub_ps(iy1,jy3);
1115             dz13             = _mm_sub_ps(iz1,jz3);
1116             dx21             = _mm_sub_ps(ix2,jx1);
1117             dy21             = _mm_sub_ps(iy2,jy1);
1118             dz21             = _mm_sub_ps(iz2,jz1);
1119             dx22             = _mm_sub_ps(ix2,jx2);
1120             dy22             = _mm_sub_ps(iy2,jy2);
1121             dz22             = _mm_sub_ps(iz2,jz2);
1122             dx23             = _mm_sub_ps(ix2,jx3);
1123             dy23             = _mm_sub_ps(iy2,jy3);
1124             dz23             = _mm_sub_ps(iz2,jz3);
1125             dx31             = _mm_sub_ps(ix3,jx1);
1126             dy31             = _mm_sub_ps(iy3,jy1);
1127             dz31             = _mm_sub_ps(iz3,jz1);
1128             dx32             = _mm_sub_ps(ix3,jx2);
1129             dy32             = _mm_sub_ps(iy3,jy2);
1130             dz32             = _mm_sub_ps(iz3,jz2);
1131             dx33             = _mm_sub_ps(ix3,jx3);
1132             dy33             = _mm_sub_ps(iy3,jy3);
1133             dz33             = _mm_sub_ps(iz3,jz3);
1134
1135             /* Calculate squared distance and things based on it */
1136             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1137             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1138             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1139             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1140             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1141             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1142             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1143             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1144             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1145             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1146
1147             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1148             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1149             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1150             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1151             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1152             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1153             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1154             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1155             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1156
1157             rinvsq00         = gmx_mm_inv_ps(rsq00);
1158             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1159             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1160             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1161             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1162             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1163             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1164             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1165             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1166             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1167
1168             fjx0             = _mm_setzero_ps();
1169             fjy0             = _mm_setzero_ps();
1170             fjz0             = _mm_setzero_ps();
1171             fjx1             = _mm_setzero_ps();
1172             fjy1             = _mm_setzero_ps();
1173             fjz1             = _mm_setzero_ps();
1174             fjx2             = _mm_setzero_ps();
1175             fjy2             = _mm_setzero_ps();
1176             fjz2             = _mm_setzero_ps();
1177             fjx3             = _mm_setzero_ps();
1178             fjy3             = _mm_setzero_ps();
1179             fjz3             = _mm_setzero_ps();
1180
1181             /**************************
1182              * CALCULATE INTERACTIONS *
1183              **************************/
1184
1185             /* LENNARD-JONES DISPERSION/REPULSION */
1186
1187             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1188             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1189
1190             fscal            = fvdw;
1191
1192              /* Update vectorial force */
1193             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1194             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1195             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1196
1197             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1198             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1199             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1200
1201             /**************************
1202              * CALCULATE INTERACTIONS *
1203              **************************/
1204
1205             /* COULOMB ELECTROSTATICS */
1206             velec            = _mm_mul_ps(qq11,rinv11);
1207             felec            = _mm_mul_ps(velec,rinvsq11);
1208
1209             fscal            = felec;
1210
1211              /* Update vectorial force */
1212             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1213             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1214             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1215
1216             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1217             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1218             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1219
1220             /**************************
1221              * CALCULATE INTERACTIONS *
1222              **************************/
1223
1224             /* COULOMB ELECTROSTATICS */
1225             velec            = _mm_mul_ps(qq12,rinv12);
1226             felec            = _mm_mul_ps(velec,rinvsq12);
1227
1228             fscal            = felec;
1229
1230              /* Update vectorial force */
1231             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1232             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1233             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1234
1235             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1236             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1237             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1238
1239             /**************************
1240              * CALCULATE INTERACTIONS *
1241              **************************/
1242
1243             /* COULOMB ELECTROSTATICS */
1244             velec            = _mm_mul_ps(qq13,rinv13);
1245             felec            = _mm_mul_ps(velec,rinvsq13);
1246
1247             fscal            = felec;
1248
1249              /* Update vectorial force */
1250             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1251             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1252             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1253
1254             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1255             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1256             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1257
1258             /**************************
1259              * CALCULATE INTERACTIONS *
1260              **************************/
1261
1262             /* COULOMB ELECTROSTATICS */
1263             velec            = _mm_mul_ps(qq21,rinv21);
1264             felec            = _mm_mul_ps(velec,rinvsq21);
1265
1266             fscal            = felec;
1267
1268              /* Update vectorial force */
1269             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1270             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1271             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1272
1273             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1274             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1275             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1276
1277             /**************************
1278              * CALCULATE INTERACTIONS *
1279              **************************/
1280
1281             /* COULOMB ELECTROSTATICS */
1282             velec            = _mm_mul_ps(qq22,rinv22);
1283             felec            = _mm_mul_ps(velec,rinvsq22);
1284
1285             fscal            = felec;
1286
1287              /* Update vectorial force */
1288             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1289             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1290             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1291
1292             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1293             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1294             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1295
1296             /**************************
1297              * CALCULATE INTERACTIONS *
1298              **************************/
1299
1300             /* COULOMB ELECTROSTATICS */
1301             velec            = _mm_mul_ps(qq23,rinv23);
1302             felec            = _mm_mul_ps(velec,rinvsq23);
1303
1304             fscal            = felec;
1305
1306              /* Update vectorial force */
1307             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1308             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1309             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1310
1311             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1312             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1313             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1314
1315             /**************************
1316              * CALCULATE INTERACTIONS *
1317              **************************/
1318
1319             /* COULOMB ELECTROSTATICS */
1320             velec            = _mm_mul_ps(qq31,rinv31);
1321             felec            = _mm_mul_ps(velec,rinvsq31);
1322
1323             fscal            = felec;
1324
1325              /* Update vectorial force */
1326             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1327             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1328             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1329
1330             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1331             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1332             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1333
1334             /**************************
1335              * CALCULATE INTERACTIONS *
1336              **************************/
1337
1338             /* COULOMB ELECTROSTATICS */
1339             velec            = _mm_mul_ps(qq32,rinv32);
1340             felec            = _mm_mul_ps(velec,rinvsq32);
1341
1342             fscal            = felec;
1343
1344              /* Update vectorial force */
1345             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1346             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1347             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1348
1349             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1350             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1351             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1352
1353             /**************************
1354              * CALCULATE INTERACTIONS *
1355              **************************/
1356
1357             /* COULOMB ELECTROSTATICS */
1358             velec            = _mm_mul_ps(qq33,rinv33);
1359             felec            = _mm_mul_ps(velec,rinvsq33);
1360
1361             fscal            = felec;
1362
1363              /* Update vectorial force */
1364             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1365             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1366             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1367
1368             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1369             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1370             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1371
1372             fjptrA             = f+j_coord_offsetA;
1373             fjptrB             = f+j_coord_offsetB;
1374             fjptrC             = f+j_coord_offsetC;
1375             fjptrD             = f+j_coord_offsetD;
1376
1377             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1378                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1379                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1380
1381             /* Inner loop uses 303 flops */
1382         }
1383
1384         if(jidx<j_index_end)
1385         {
1386
1387             /* Get j neighbor index, and coordinate index */
1388             jnrlistA         = jjnr[jidx];
1389             jnrlistB         = jjnr[jidx+1];
1390             jnrlistC         = jjnr[jidx+2];
1391             jnrlistD         = jjnr[jidx+3];
1392             /* Sign of each element will be negative for non-real atoms.
1393              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1394              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1395              */
1396             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1397             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1398             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1399             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1400             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1401             j_coord_offsetA  = DIM*jnrA;
1402             j_coord_offsetB  = DIM*jnrB;
1403             j_coord_offsetC  = DIM*jnrC;
1404             j_coord_offsetD  = DIM*jnrD;
1405
1406             /* load j atom coordinates */
1407             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1408                                               x+j_coord_offsetC,x+j_coord_offsetD,
1409                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1410                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1411
1412             /* Calculate displacement vector */
1413             dx00             = _mm_sub_ps(ix0,jx0);
1414             dy00             = _mm_sub_ps(iy0,jy0);
1415             dz00             = _mm_sub_ps(iz0,jz0);
1416             dx11             = _mm_sub_ps(ix1,jx1);
1417             dy11             = _mm_sub_ps(iy1,jy1);
1418             dz11             = _mm_sub_ps(iz1,jz1);
1419             dx12             = _mm_sub_ps(ix1,jx2);
1420             dy12             = _mm_sub_ps(iy1,jy2);
1421             dz12             = _mm_sub_ps(iz1,jz2);
1422             dx13             = _mm_sub_ps(ix1,jx3);
1423             dy13             = _mm_sub_ps(iy1,jy3);
1424             dz13             = _mm_sub_ps(iz1,jz3);
1425             dx21             = _mm_sub_ps(ix2,jx1);
1426             dy21             = _mm_sub_ps(iy2,jy1);
1427             dz21             = _mm_sub_ps(iz2,jz1);
1428             dx22             = _mm_sub_ps(ix2,jx2);
1429             dy22             = _mm_sub_ps(iy2,jy2);
1430             dz22             = _mm_sub_ps(iz2,jz2);
1431             dx23             = _mm_sub_ps(ix2,jx3);
1432             dy23             = _mm_sub_ps(iy2,jy3);
1433             dz23             = _mm_sub_ps(iz2,jz3);
1434             dx31             = _mm_sub_ps(ix3,jx1);
1435             dy31             = _mm_sub_ps(iy3,jy1);
1436             dz31             = _mm_sub_ps(iz3,jz1);
1437             dx32             = _mm_sub_ps(ix3,jx2);
1438             dy32             = _mm_sub_ps(iy3,jy2);
1439             dz32             = _mm_sub_ps(iz3,jz2);
1440             dx33             = _mm_sub_ps(ix3,jx3);
1441             dy33             = _mm_sub_ps(iy3,jy3);
1442             dz33             = _mm_sub_ps(iz3,jz3);
1443
1444             /* Calculate squared distance and things based on it */
1445             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1446             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1447             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1448             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1449             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1450             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1451             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1452             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1453             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1454             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1455
1456             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1457             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1458             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1459             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1460             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1461             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1462             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1463             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1464             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1465
1466             rinvsq00         = gmx_mm_inv_ps(rsq00);
1467             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1468             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1469             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1470             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1471             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1472             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1473             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1474             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1475             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1476
1477             fjx0             = _mm_setzero_ps();
1478             fjy0             = _mm_setzero_ps();
1479             fjz0             = _mm_setzero_ps();
1480             fjx1             = _mm_setzero_ps();
1481             fjy1             = _mm_setzero_ps();
1482             fjz1             = _mm_setzero_ps();
1483             fjx2             = _mm_setzero_ps();
1484             fjy2             = _mm_setzero_ps();
1485             fjz2             = _mm_setzero_ps();
1486             fjx3             = _mm_setzero_ps();
1487             fjy3             = _mm_setzero_ps();
1488             fjz3             = _mm_setzero_ps();
1489
1490             /**************************
1491              * CALCULATE INTERACTIONS *
1492              **************************/
1493
1494             /* LENNARD-JONES DISPERSION/REPULSION */
1495
1496             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1497             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1498
1499             fscal            = fvdw;
1500
1501             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1502
1503              /* Update vectorial force */
1504             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1505             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1506             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1507
1508             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1509             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1510             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1511
1512             /**************************
1513              * CALCULATE INTERACTIONS *
1514              **************************/
1515
1516             /* COULOMB ELECTROSTATICS */
1517             velec            = _mm_mul_ps(qq11,rinv11);
1518             felec            = _mm_mul_ps(velec,rinvsq11);
1519
1520             fscal            = felec;
1521
1522             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1523
1524              /* Update vectorial force */
1525             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1526             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1527             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1528
1529             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1530             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1531             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1532
1533             /**************************
1534              * CALCULATE INTERACTIONS *
1535              **************************/
1536
1537             /* COULOMB ELECTROSTATICS */
1538             velec            = _mm_mul_ps(qq12,rinv12);
1539             felec            = _mm_mul_ps(velec,rinvsq12);
1540
1541             fscal            = felec;
1542
1543             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1544
1545              /* Update vectorial force */
1546             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1547             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1548             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1549
1550             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1551             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1552             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1553
1554             /**************************
1555              * CALCULATE INTERACTIONS *
1556              **************************/
1557
1558             /* COULOMB ELECTROSTATICS */
1559             velec            = _mm_mul_ps(qq13,rinv13);
1560             felec            = _mm_mul_ps(velec,rinvsq13);
1561
1562             fscal            = felec;
1563
1564             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1565
1566              /* Update vectorial force */
1567             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1568             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1569             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1570
1571             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1572             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1573             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1574
1575             /**************************
1576              * CALCULATE INTERACTIONS *
1577              **************************/
1578
1579             /* COULOMB ELECTROSTATICS */
1580             velec            = _mm_mul_ps(qq21,rinv21);
1581             felec            = _mm_mul_ps(velec,rinvsq21);
1582
1583             fscal            = felec;
1584
1585             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1586
1587              /* Update vectorial force */
1588             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1589             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1590             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1591
1592             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1593             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1594             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1595
1596             /**************************
1597              * CALCULATE INTERACTIONS *
1598              **************************/
1599
1600             /* COULOMB ELECTROSTATICS */
1601             velec            = _mm_mul_ps(qq22,rinv22);
1602             felec            = _mm_mul_ps(velec,rinvsq22);
1603
1604             fscal            = felec;
1605
1606             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1607
1608              /* Update vectorial force */
1609             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1610             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1611             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1612
1613             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1614             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1615             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1616
1617             /**************************
1618              * CALCULATE INTERACTIONS *
1619              **************************/
1620
1621             /* COULOMB ELECTROSTATICS */
1622             velec            = _mm_mul_ps(qq23,rinv23);
1623             felec            = _mm_mul_ps(velec,rinvsq23);
1624
1625             fscal            = felec;
1626
1627             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1628
1629              /* Update vectorial force */
1630             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1631             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1632             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1633
1634             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1635             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1636             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1637
1638             /**************************
1639              * CALCULATE INTERACTIONS *
1640              **************************/
1641
1642             /* COULOMB ELECTROSTATICS */
1643             velec            = _mm_mul_ps(qq31,rinv31);
1644             felec            = _mm_mul_ps(velec,rinvsq31);
1645
1646             fscal            = felec;
1647
1648             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1649
1650              /* Update vectorial force */
1651             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1652             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1653             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1654
1655             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1656             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1657             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1658
1659             /**************************
1660              * CALCULATE INTERACTIONS *
1661              **************************/
1662
1663             /* COULOMB ELECTROSTATICS */
1664             velec            = _mm_mul_ps(qq32,rinv32);
1665             felec            = _mm_mul_ps(velec,rinvsq32);
1666
1667             fscal            = felec;
1668
1669             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1670
1671              /* Update vectorial force */
1672             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1673             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1674             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1675
1676             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1677             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1678             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1679
1680             /**************************
1681              * CALCULATE INTERACTIONS *
1682              **************************/
1683
1684             /* COULOMB ELECTROSTATICS */
1685             velec            = _mm_mul_ps(qq33,rinv33);
1686             felec            = _mm_mul_ps(velec,rinvsq33);
1687
1688             fscal            = felec;
1689
1690             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1691
1692              /* Update vectorial force */
1693             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1694             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1695             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1696
1697             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1698             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1699             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1700
1701             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1702             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1703             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1704             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1705
1706             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1707                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1708                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1709
1710             /* Inner loop uses 303 flops */
1711         }
1712
1713         /* End of innermost loop */
1714
1715         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1716                                               f+i_coord_offset,fshift+i_shift_offset);
1717
1718         /* Increment number of inner iterations */
1719         inneriter                  += j_index_end - j_index_start;
1720
1721         /* Outer loop uses 24 flops */
1722     }
1723
1724     /* Increment number of outer iterations */
1725     outeriter        += nri;
1726
1727     /* Update outer/inner flops */
1728
1729     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
1730 }