src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRF_VdwLJ_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,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
  50 #include "kernelutil_x86_avx_128_fma_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_128_fma_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_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           dummy_mask,cutoff_mask;
 120     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 121     __m128           one     = _mm_set1_ps(1.0);
 122     __m128           two     = _mm_set1_ps(2.0);
 123     x                = xx[0];
 124     f                = ff[0];
 125
 126     nri              = nlist->nri;
 127     iinr             = nlist->iinr;
 128     jindex           = nlist->jindex;
 129     jjnr             = nlist->jjnr;
 130     shiftidx         = nlist->shift;
 131     gid              = nlist->gid;
 132     shiftvec         = fr->shift_vec[0];
 133     fshift           = fr->fshift[0];
 134     facel            = _mm_set1_ps(fr->epsfac);
 135     charge           = mdatoms->chargeA;
 136     krf              = _mm_set1_ps(fr->ic->k_rf);
 137     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 138     crf              = _mm_set1_ps(fr->ic->c_rf);
 139     nvdwtype         = fr->ntype;
 140     vdwparam         = fr->nbfp;
 141     vdwtype          = mdatoms->typeA;
 142
 143     /* Setup water-specific parameters */
 144     inr              = nlist->iinr[0];
 145     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 146     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 147     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 148     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150     jq1              = _mm_set1_ps(charge[inr+1]);
 151     jq2              = _mm_set1_ps(charge[inr+2]);
 152     jq3              = _mm_set1_ps(charge[inr+3]);
 153     vdwjidx0A        = 2*vdwtype[inr+0];
 154     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq11             = _mm_mul_ps(iq1,jq1);
 157     qq12             = _mm_mul_ps(iq1,jq2);
 158     qq13             = _mm_mul_ps(iq1,jq3);
 159     qq21             = _mm_mul_ps(iq2,jq1);
 160     qq22             = _mm_mul_ps(iq2,jq2);
 161     qq23             = _mm_mul_ps(iq2,jq3);
 162     qq31             = _mm_mul_ps(iq3,jq1);
 163     qq32             = _mm_mul_ps(iq3,jq2);
 164     qq33             = _mm_mul_ps(iq3,jq3);
 165
 166     /* Avoid stupid compiler warnings */
 167     jnrA = jnrB = jnrC = jnrD = 0;
 168     j_coord_offsetA = 0;
 169     j_coord_offsetB = 0;
 170     j_coord_offsetC = 0;
 171     j_coord_offsetD = 0;
 172
 173     outeriter        = 0;
 174     inneriter        = 0;
 175
 176     for(iidx=0;iidx<4*DIM;iidx++)
 177     {
 178         scratch[iidx] = 0.0;
 179     }
 180
 181     /* Start outer loop over neighborlists */
 182     for(iidx=0; iidx<nri; iidx++)
 183     {
 184         /* Load shift vector for this list */
 185         i_shift_offset   = DIM*shiftidx[iidx];
 186
 187         /* Load limits for loop over neighbors */
 188         j_index_start    = jindex[iidx];
 189         j_index_end      = jindex[iidx+1];
 190
 191         /* Get outer coordinate index */
 192         inr              = iinr[iidx];
 193         i_coord_offset   = DIM*inr;
 194
 195         /* Load i particle coords and add shift vector */
 196         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 197                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 198
 199         fix0             = _mm_setzero_ps();
 200         fiy0             = _mm_setzero_ps();
 201         fiz0             = _mm_setzero_ps();
 202         fix1             = _mm_setzero_ps();
 203         fiy1             = _mm_setzero_ps();
 204         fiz1             = _mm_setzero_ps();
 205         fix2             = _mm_setzero_ps();
 206         fiy2             = _mm_setzero_ps();
 207         fiz2             = _mm_setzero_ps();
 208         fix3             = _mm_setzero_ps();
 209         fiy3             = _mm_setzero_ps();
 210         fiz3             = _mm_setzero_ps();
 211
 212         /* Reset potential sums */
 213         velecsum         = _mm_setzero_ps();
 214         vvdwsum          = _mm_setzero_ps();
 215
 216         /* Start inner kernel loop */
 217         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 218         {
 219
 220             /* Get j neighbor index, and coordinate index */
 221             jnrA             = jjnr[jidx];
 222             jnrB             = jjnr[jidx+1];
 223             jnrC             = jjnr[jidx+2];
 224             jnrD             = jjnr[jidx+3];
 225             j_coord_offsetA  = DIM*jnrA;
 226             j_coord_offsetB  = DIM*jnrB;
 227             j_coord_offsetC  = DIM*jnrC;
 228             j_coord_offsetD  = DIM*jnrD;
 229
 230             /* load j atom coordinates */
 231             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 232                                               x+j_coord_offsetC,x+j_coord_offsetD,
 233                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 234                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 235
 236             /* Calculate displacement vector */
 237             dx00             = _mm_sub_ps(ix0,jx0);
 238             dy00             = _mm_sub_ps(iy0,jy0);
 239             dz00             = _mm_sub_ps(iz0,jz0);
 240             dx11             = _mm_sub_ps(ix1,jx1);
 241             dy11             = _mm_sub_ps(iy1,jy1);
 242             dz11             = _mm_sub_ps(iz1,jz1);
 243             dx12             = _mm_sub_ps(ix1,jx2);
 244             dy12             = _mm_sub_ps(iy1,jy2);
 245             dz12             = _mm_sub_ps(iz1,jz2);
 246             dx13             = _mm_sub_ps(ix1,jx3);
 247             dy13             = _mm_sub_ps(iy1,jy3);
 248             dz13             = _mm_sub_ps(iz1,jz3);
 249             dx21             = _mm_sub_ps(ix2,jx1);
 250             dy21             = _mm_sub_ps(iy2,jy1);
 251             dz21             = _mm_sub_ps(iz2,jz1);
 252             dx22             = _mm_sub_ps(ix2,jx2);
 253             dy22             = _mm_sub_ps(iy2,jy2);
 254             dz22             = _mm_sub_ps(iz2,jz2);
 255             dx23             = _mm_sub_ps(ix2,jx3);
 256             dy23             = _mm_sub_ps(iy2,jy3);
 257             dz23             = _mm_sub_ps(iz2,jz3);
 258             dx31             = _mm_sub_ps(ix3,jx1);
 259             dy31             = _mm_sub_ps(iy3,jy1);
 260             dz31             = _mm_sub_ps(iz3,jz1);
 261             dx32             = _mm_sub_ps(ix3,jx2);
 262             dy32             = _mm_sub_ps(iy3,jy2);
 263             dz32             = _mm_sub_ps(iz3,jz2);
 264             dx33             = _mm_sub_ps(ix3,jx3);
 265             dy33             = _mm_sub_ps(iy3,jy3);
 266             dz33             = _mm_sub_ps(iz3,jz3);
 267
 268             /* Calculate squared distance and things based on it */
 269             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 270             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 271             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 272             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 273             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 274             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 275             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 276             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 277             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 278             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 279
 280             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 281             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 282             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 283             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 284             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 285             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 286             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 287             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 288             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 289
 290             rinvsq00         = gmx_mm_inv_ps(rsq00);
 291             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 292             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 293             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 294             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 295             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 296             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 297             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 298             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 299             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 300
 301             fjx0             = _mm_setzero_ps();
 302             fjy0             = _mm_setzero_ps();
 303             fjz0             = _mm_setzero_ps();
 304             fjx1             = _mm_setzero_ps();
 305             fjy1             = _mm_setzero_ps();
 306             fjz1             = _mm_setzero_ps();
 307             fjx2             = _mm_setzero_ps();
 308             fjy2             = _mm_setzero_ps();
 309             fjz2             = _mm_setzero_ps();
 310             fjx3             = _mm_setzero_ps();
 311             fjy3             = _mm_setzero_ps();
 312             fjz3             = _mm_setzero_ps();
 313
 314             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             /* LENNARD-JONES DISPERSION/REPULSION */
 319
 320             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 321             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 322             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 323             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 324             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 325
 326             /* Update potential sum for this i atom from the interaction with this j atom. */
 327             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 328
 329             fscal            = fvdw;
 330
 331              /* Update vectorial force */
 332             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 333             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 334             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 335
 336             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 337             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 338             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 339
 340             /**************************
 341              * CALCULATE INTERACTIONS *
 342              **************************/
 343
 344             /* REACTION-FIELD ELECTROSTATICS */
 345             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 346             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velecsum         = _mm_add_ps(velecsum,velec);
 350
 351             fscal            = felec;
 352
 353              /* Update vectorial force */
 354             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 355             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 356             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 357
 358             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 359             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 360             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             /* REACTION-FIELD ELECTROSTATICS */
 367             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 368             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 369
 370             /* Update potential sum for this i atom from the interaction with this j atom. */
 371             velecsum         = _mm_add_ps(velecsum,velec);
 372
 373             fscal            = felec;
 374
 375              /* Update vectorial force */
 376             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 377             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 378             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 379
 380             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 381             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 382             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 383
 384             /**************************
 385              * CALCULATE INTERACTIONS *
 386              **************************/
 387
 388             /* REACTION-FIELD ELECTROSTATICS */
 389             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
 390             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
 391
 392             /* Update potential sum for this i atom from the interaction with this j atom. */
 393             velecsum         = _mm_add_ps(velecsum,velec);
 394
 395             fscal            = felec;
 396
 397              /* Update vectorial force */
 398             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 399             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 400             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 401
 402             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 403             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 404             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 405
 406             /**************************
 407              * CALCULATE INTERACTIONS *
 408              **************************/
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 412             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 413
 414             /* Update potential sum for this i atom from the interaction with this j atom. */
 415             velecsum         = _mm_add_ps(velecsum,velec);
 416
 417             fscal            = felec;
 418
 419              /* Update vectorial force */
 420             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 421             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 422             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 423
 424             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 425             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 426             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 427
 428             /**************************
 429              * CALCULATE INTERACTIONS *
 430              **************************/
 431
 432             /* REACTION-FIELD ELECTROSTATICS */
 433             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 434             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 435
 436             /* Update potential sum for this i atom from the interaction with this j atom. */
 437             velecsum         = _mm_add_ps(velecsum,velec);
 438
 439             fscal            = felec;
 440
 441              /* Update vectorial force */
 442             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 443             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 444             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 445
 446             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 447             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 448             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             /* REACTION-FIELD ELECTROSTATICS */
 455             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
 456             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
 457
 458             /* Update potential sum for this i atom from the interaction with this j atom. */
 459             velecsum         = _mm_add_ps(velecsum,velec);
 460
 461             fscal            = felec;
 462
 463              /* Update vectorial force */
 464             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 465             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 466             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 467
 468             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 469             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 470             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 471
 472             /**************************
 473              * CALCULATE INTERACTIONS *
 474              **************************/
 475
 476             /* REACTION-FIELD ELECTROSTATICS */
 477             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
 478             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
 479
 480             /* Update potential sum for this i atom from the interaction with this j atom. */
 481             velecsum         = _mm_add_ps(velecsum,velec);
 482
 483             fscal            = felec;
 484
 485              /* Update vectorial force */
 486             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 487             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 488             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 489
 490             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 491             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 492             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 493
 494             /**************************
 495              * CALCULATE INTERACTIONS *
 496              **************************/
 497
 498             /* REACTION-FIELD ELECTROSTATICS */
 499             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
 500             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
 501
 502             /* Update potential sum for this i atom from the interaction with this j atom. */
 503             velecsum         = _mm_add_ps(velecsum,velec);
 504
 505             fscal            = felec;
 506
 507              /* Update vectorial force */
 508             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 509             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 510             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 511
 512             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 513             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 514             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 515
 516             /**************************
 517              * CALCULATE INTERACTIONS *
 518              **************************/
 519
 520             /* REACTION-FIELD ELECTROSTATICS */
 521             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
 522             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
 523
 524             /* Update potential sum for this i atom from the interaction with this j atom. */
 525             velecsum         = _mm_add_ps(velecsum,velec);
 526
 527             fscal            = felec;
 528
 529              /* Update vectorial force */
 530             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 531             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 532             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 533
 534             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 535             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 536             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 537
 538             fjptrA             = f+j_coord_offsetA;
 539             fjptrB             = f+j_coord_offsetB;
 540             fjptrC             = f+j_coord_offsetC;
 541             fjptrD             = f+j_coord_offsetD;
 542
 543             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 544                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 545                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 546
 547             /* Inner loop uses 353 flops */
 548         }
 549
 550         if(jidx<j_index_end)
 551         {
 552
 553             /* Get j neighbor index, and coordinate index */
 554             jnrlistA         = jjnr[jidx];
 555             jnrlistB         = jjnr[jidx+1];
 556             jnrlistC         = jjnr[jidx+2];
 557             jnrlistD         = jjnr[jidx+3];
 558             /* Sign of each element will be negative for non-real atoms.
 559              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 560              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 561              */
 562             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 563             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 564             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 565             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 566             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 567             j_coord_offsetA  = DIM*jnrA;
 568             j_coord_offsetB  = DIM*jnrB;
 569             j_coord_offsetC  = DIM*jnrC;
 570             j_coord_offsetD  = DIM*jnrD;
 571
 572             /* load j atom coordinates */
 573             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 574                                               x+j_coord_offsetC,x+j_coord_offsetD,
 575                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 576                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 577
 578             /* Calculate displacement vector */
 579             dx00             = _mm_sub_ps(ix0,jx0);
 580             dy00             = _mm_sub_ps(iy0,jy0);
 581             dz00             = _mm_sub_ps(iz0,jz0);
 582             dx11             = _mm_sub_ps(ix1,jx1);
 583             dy11             = _mm_sub_ps(iy1,jy1);
 584             dz11             = _mm_sub_ps(iz1,jz1);
 585             dx12             = _mm_sub_ps(ix1,jx2);
 586             dy12             = _mm_sub_ps(iy1,jy2);
 587             dz12             = _mm_sub_ps(iz1,jz2);
 588             dx13             = _mm_sub_ps(ix1,jx3);
 589             dy13             = _mm_sub_ps(iy1,jy3);
 590             dz13             = _mm_sub_ps(iz1,jz3);
 591             dx21             = _mm_sub_ps(ix2,jx1);
 592             dy21             = _mm_sub_ps(iy2,jy1);
 593             dz21             = _mm_sub_ps(iz2,jz1);
 594             dx22             = _mm_sub_ps(ix2,jx2);
 595             dy22             = _mm_sub_ps(iy2,jy2);
 596             dz22             = _mm_sub_ps(iz2,jz2);
 597             dx23             = _mm_sub_ps(ix2,jx3);
 598             dy23             = _mm_sub_ps(iy2,jy3);
 599             dz23             = _mm_sub_ps(iz2,jz3);
 600             dx31             = _mm_sub_ps(ix3,jx1);
 601             dy31             = _mm_sub_ps(iy3,jy1);
 602             dz31             = _mm_sub_ps(iz3,jz1);
 603             dx32             = _mm_sub_ps(ix3,jx2);
 604             dy32             = _mm_sub_ps(iy3,jy2);
 605             dz32             = _mm_sub_ps(iz3,jz2);
 606             dx33             = _mm_sub_ps(ix3,jx3);
 607             dy33             = _mm_sub_ps(iy3,jy3);
 608             dz33             = _mm_sub_ps(iz3,jz3);
 609
 610             /* Calculate squared distance and things based on it */
 611             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 612             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 613             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 614             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 615             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 616             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 617             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 618             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 619             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 620             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 621
 622             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 623             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 624             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 625             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 626             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 627             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 628             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 629             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 630             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 631
 632             rinvsq00         = gmx_mm_inv_ps(rsq00);
 633             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 634             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 635             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 636             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 637             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 638             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 639             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 640             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 641             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 642
 643             fjx0             = _mm_setzero_ps();
 644             fjy0             = _mm_setzero_ps();
 645             fjz0             = _mm_setzero_ps();
 646             fjx1             = _mm_setzero_ps();
 647             fjy1             = _mm_setzero_ps();
 648             fjz1             = _mm_setzero_ps();
 649             fjx2             = _mm_setzero_ps();
 650             fjy2             = _mm_setzero_ps();
 651             fjz2             = _mm_setzero_ps();
 652             fjx3             = _mm_setzero_ps();
 653             fjy3             = _mm_setzero_ps();
 654             fjz3             = _mm_setzero_ps();
 655
 656             /**************************
 657              * CALCULATE INTERACTIONS *
 658              **************************/
 659
 660             /* LENNARD-JONES DISPERSION/REPULSION */
 661
 662             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 663             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 664             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 665             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 666             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 667
 668             /* Update potential sum for this i atom from the interaction with this j atom. */
 669             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 670             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 671
 672             fscal            = fvdw;
 673
 674             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 675
 676              /* Update vectorial force */
 677             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 678             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 679             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 680
 681             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 682             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 683             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 684
 685             /**************************
 686              * CALCULATE INTERACTIONS *
 687              **************************/
 688
 689             /* REACTION-FIELD ELECTROSTATICS */
 690             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 691             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 692
 693             /* Update potential sum for this i atom from the interaction with this j atom. */
 694             velec            = _mm_andnot_ps(dummy_mask,velec);
 695             velecsum         = _mm_add_ps(velecsum,velec);
 696
 697             fscal            = felec;
 698
 699             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 700
 701              /* Update vectorial force */
 702             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 703             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 704             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 705
 706             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 707             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 708             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 709
 710             /**************************
 711              * CALCULATE INTERACTIONS *
 712              **************************/
 713
 714             /* REACTION-FIELD ELECTROSTATICS */
 715             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 716             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 717
 718             /* Update potential sum for this i atom from the interaction with this j atom. */
 719             velec            = _mm_andnot_ps(dummy_mask,velec);
 720             velecsum         = _mm_add_ps(velecsum,velec);
 721
 722             fscal            = felec;
 723
 724             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 725
 726              /* Update vectorial force */
 727             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 728             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 729             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 730
 731             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 732             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 733             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 734
 735             /**************************
 736              * CALCULATE INTERACTIONS *
 737              **************************/
 738
 739             /* REACTION-FIELD ELECTROSTATICS */
 740             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
 741             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
 742
 743             /* Update potential sum for this i atom from the interaction with this j atom. */
 744             velec            = _mm_andnot_ps(dummy_mask,velec);
 745             velecsum         = _mm_add_ps(velecsum,velec);
 746
 747             fscal            = felec;
 748
 749             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 750
 751              /* Update vectorial force */
 752             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 753             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 754             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 755
 756             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 757             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 758             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 759
 760             /**************************
 761              * CALCULATE INTERACTIONS *
 762              **************************/
 763
 764             /* REACTION-FIELD ELECTROSTATICS */
 765             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 766             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 767
 768             /* Update potential sum for this i atom from the interaction with this j atom. */
 769             velec            = _mm_andnot_ps(dummy_mask,velec);
 770             velecsum         = _mm_add_ps(velecsum,velec);
 771
 772             fscal            = felec;
 773
 774             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 775
 776              /* Update vectorial force */
 777             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 778             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 779             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 780
 781             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 782             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 783             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 784
 785             /**************************
 786              * CALCULATE INTERACTIONS *
 787              **************************/
 788
 789             /* REACTION-FIELD ELECTROSTATICS */
 790             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 791             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 792
 793             /* Update potential sum for this i atom from the interaction with this j atom. */
 794             velec            = _mm_andnot_ps(dummy_mask,velec);
 795             velecsum         = _mm_add_ps(velecsum,velec);
 796
 797             fscal            = felec;
 798
 799             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 800
 801              /* Update vectorial force */
 802             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 803             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 804             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 805
 806             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 807             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 808             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 809
 810             /**************************
 811              * CALCULATE INTERACTIONS *
 812              **************************/
 813
 814             /* REACTION-FIELD ELECTROSTATICS */
 815             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
 816             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
 817
 818             /* Update potential sum for this i atom from the interaction with this j atom. */
 819             velec            = _mm_andnot_ps(dummy_mask,velec);
 820             velecsum         = _mm_add_ps(velecsum,velec);
 821
 822             fscal            = felec;
 823
 824             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 825
 826              /* Update vectorial force */
 827             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 828             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 829             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 830
 831             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 832             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 833             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 834
 835             /**************************
 836              * CALCULATE INTERACTIONS *
 837              **************************/
 838
 839             /* REACTION-FIELD ELECTROSTATICS */
 840             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
 841             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
 842
 843             /* Update potential sum for this i atom from the interaction with this j atom. */
 844             velec            = _mm_andnot_ps(dummy_mask,velec);
 845             velecsum         = _mm_add_ps(velecsum,velec);
 846
 847             fscal            = felec;
 848
 849             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 850
 851              /* Update vectorial force */
 852             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 853             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 854             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 855
 856             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 857             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 858             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 859
 860             /**************************
 861              * CALCULATE INTERACTIONS *
 862              **************************/
 863
 864             /* REACTION-FIELD ELECTROSTATICS */
 865             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
 866             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
 867
 868             /* Update potential sum for this i atom from the interaction with this j atom. */
 869             velec            = _mm_andnot_ps(dummy_mask,velec);
 870             velecsum         = _mm_add_ps(velecsum,velec);
 871
 872             fscal            = felec;
 873
 874             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 875
 876              /* Update vectorial force */
 877             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 878             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 879             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 880
 881             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 882             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 883             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 884
 885             /**************************
 886              * CALCULATE INTERACTIONS *
 887              **************************/
 888
 889             /* REACTION-FIELD ELECTROSTATICS */
 890             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
 891             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
 892
 893             /* Update potential sum for this i atom from the interaction with this j atom. */
 894             velec            = _mm_andnot_ps(dummy_mask,velec);
 895             velecsum         = _mm_add_ps(velecsum,velec);
 896
 897             fscal            = felec;
 898
 899             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 900
 901              /* Update vectorial force */
 902             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 903             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 904             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 905
 906             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 907             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 908             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 909
 910             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 911             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 912             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 913             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 914
 915             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 916                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 917                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 918
 919             /* Inner loop uses 353 flops */
 920         }
 921
 922         /* End of innermost loop */
 923
 924         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 925                                               f+i_coord_offset,fshift+i_shift_offset);
 926
 927         ggid                        = gid[iidx];
 928         /* Update potential energies */
 929         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 930         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 931
 932         /* Increment number of inner iterations */
 933         inneriter                  += j_index_end - j_index_start;
 934
 935         /* Outer loop uses 26 flops */
 936     }
 937
 938     /* Increment number of outer iterations */
 939     outeriter        += nri;
 940
 941     /* Update outer/inner flops */
 942
 943     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*353);
 944 }
 945 /*
 946  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_128_fma_single
 947  * Electrostatics interaction: ReactionField
 948  * VdW interaction:            LennardJones
 949  * Geometry:                   Water4-Water4
 950  * Calculate force/pot:        Force
 951  */
 952 void
 953 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_128_fma_single
 954                     (t_nblist                    * gmx_restrict       nlist,
 955                      rvec                        * gmx_restrict          xx,
 956                      rvec                        * gmx_restrict          ff,
 957                      t_forcerec                  * gmx_restrict          fr,
 958                      t_mdatoms                   * gmx_restrict     mdatoms,
 959                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 960                      t_nrnb                      * gmx_restrict        nrnb)
 961 {
 962     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 963      * just 0 for non-waters.
 964      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 965      * jnr indices corresponding to data put in the four positions in the SIMD register.
 966      */
 967     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 968     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 969     int              jnrA,jnrB,jnrC,jnrD;
 970     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 971     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 972     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 973     real             rcutoff_scalar;
 974     real             *shiftvec,*fshift,*x,*f;
 975     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 976     real             scratch[4*DIM];
 977     __m128           fscal,rcutoff,rcutoff2,jidxall;
 978     int              vdwioffset0;
 979     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 980     int              vdwioffset1;
 981     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 982     int              vdwioffset2;
 983     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 984     int              vdwioffset3;
 985     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 986     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 987     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 988     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
 989     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 990     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
 991     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 992     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 993     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 994     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 995     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 996     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 997     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 998     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 999     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1000     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1001     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1002     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1003     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1004     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1005     real             *charge;
1006     int              nvdwtype;
1007     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1008     int              *vdwtype;
1009     real             *vdwparam;
1010     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1011     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1012     __m128           dummy_mask,cutoff_mask;
1013     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1014     __m128           one     = _mm_set1_ps(1.0);
1015     __m128           two     = _mm_set1_ps(2.0);
1016     x                = xx[0];
1017     f                = ff[0];
1018
1019     nri              = nlist->nri;
1020     iinr             = nlist->iinr;
1021     jindex           = nlist->jindex;
1022     jjnr             = nlist->jjnr;
1023     shiftidx         = nlist->shift;
1024     gid              = nlist->gid;
1025     shiftvec         = fr->shift_vec[0];
1026     fshift           = fr->fshift[0];
1027     facel            = _mm_set1_ps(fr->epsfac);
1028     charge           = mdatoms->chargeA;
1029     krf              = _mm_set1_ps(fr->ic->k_rf);
1030     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1031     crf              = _mm_set1_ps(fr->ic->c_rf);
1032     nvdwtype         = fr->ntype;
1033     vdwparam         = fr->nbfp;
1034     vdwtype          = mdatoms->typeA;
1035
1036     /* Setup water-specific parameters */
1037     inr              = nlist->iinr[0];
1038     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1039     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1040     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1041     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1042
1043     jq1              = _mm_set1_ps(charge[inr+1]);
1044     jq2              = _mm_set1_ps(charge[inr+2]);
1045     jq3              = _mm_set1_ps(charge[inr+3]);
1046     vdwjidx0A        = 2*vdwtype[inr+0];
1047     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1048     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1049     qq11             = _mm_mul_ps(iq1,jq1);
1050     qq12             = _mm_mul_ps(iq1,jq2);
1051     qq13             = _mm_mul_ps(iq1,jq3);
1052     qq21             = _mm_mul_ps(iq2,jq1);
1053     qq22             = _mm_mul_ps(iq2,jq2);
1054     qq23             = _mm_mul_ps(iq2,jq3);
1055     qq31             = _mm_mul_ps(iq3,jq1);
1056     qq32             = _mm_mul_ps(iq3,jq2);
1057     qq33             = _mm_mul_ps(iq3,jq3);
1058
1059     /* Avoid stupid compiler warnings */
1060     jnrA = jnrB = jnrC = jnrD = 0;
1061     j_coord_offsetA = 0;
1062     j_coord_offsetB = 0;
1063     j_coord_offsetC = 0;
1064     j_coord_offsetD = 0;
1065
1066     outeriter        = 0;
1067     inneriter        = 0;
1068
1069     for(iidx=0;iidx<4*DIM;iidx++)
1070     {
1071         scratch[iidx] = 0.0;
1072     }
1073
1074     /* Start outer loop over neighborlists */
1075     for(iidx=0; iidx<nri; iidx++)
1076     {
1077         /* Load shift vector for this list */
1078         i_shift_offset   = DIM*shiftidx[iidx];
1079
1080         /* Load limits for loop over neighbors */
1081         j_index_start    = jindex[iidx];
1082         j_index_end      = jindex[iidx+1];
1083
1084         /* Get outer coordinate index */
1085         inr              = iinr[iidx];
1086         i_coord_offset   = DIM*inr;
1087
1088         /* Load i particle coords and add shift vector */
1089         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1090                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1091
1092         fix0             = _mm_setzero_ps();
1093         fiy0             = _mm_setzero_ps();
1094         fiz0             = _mm_setzero_ps();
1095         fix1             = _mm_setzero_ps();
1096         fiy1             = _mm_setzero_ps();
1097         fiz1             = _mm_setzero_ps();
1098         fix2             = _mm_setzero_ps();
1099         fiy2             = _mm_setzero_ps();
1100         fiz2             = _mm_setzero_ps();
1101         fix3             = _mm_setzero_ps();
1102         fiy3             = _mm_setzero_ps();
1103         fiz3             = _mm_setzero_ps();
1104
1105         /* Start inner kernel loop */
1106         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1107         {
1108
1109             /* Get j neighbor index, and coordinate index */
1110             jnrA             = jjnr[jidx];
1111             jnrB             = jjnr[jidx+1];
1112             jnrC             = jjnr[jidx+2];
1113             jnrD             = jjnr[jidx+3];
1114             j_coord_offsetA  = DIM*jnrA;
1115             j_coord_offsetB  = DIM*jnrB;
1116             j_coord_offsetC  = DIM*jnrC;
1117             j_coord_offsetD  = DIM*jnrD;
1118
1119             /* load j atom coordinates */
1120             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1121                                               x+j_coord_offsetC,x+j_coord_offsetD,
1122                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1123                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1124
1125             /* Calculate displacement vector */
1126             dx00             = _mm_sub_ps(ix0,jx0);
1127             dy00             = _mm_sub_ps(iy0,jy0);
1128             dz00             = _mm_sub_ps(iz0,jz0);
1129             dx11             = _mm_sub_ps(ix1,jx1);
1130             dy11             = _mm_sub_ps(iy1,jy1);
1131             dz11             = _mm_sub_ps(iz1,jz1);
1132             dx12             = _mm_sub_ps(ix1,jx2);
1133             dy12             = _mm_sub_ps(iy1,jy2);
1134             dz12             = _mm_sub_ps(iz1,jz2);
1135             dx13             = _mm_sub_ps(ix1,jx3);
1136             dy13             = _mm_sub_ps(iy1,jy3);
1137             dz13             = _mm_sub_ps(iz1,jz3);
1138             dx21             = _mm_sub_ps(ix2,jx1);
1139             dy21             = _mm_sub_ps(iy2,jy1);
1140             dz21             = _mm_sub_ps(iz2,jz1);
1141             dx22             = _mm_sub_ps(ix2,jx2);
1142             dy22             = _mm_sub_ps(iy2,jy2);
1143             dz22             = _mm_sub_ps(iz2,jz2);
1144             dx23             = _mm_sub_ps(ix2,jx3);
1145             dy23             = _mm_sub_ps(iy2,jy3);
1146             dz23             = _mm_sub_ps(iz2,jz3);
1147             dx31             = _mm_sub_ps(ix3,jx1);
1148             dy31             = _mm_sub_ps(iy3,jy1);
1149             dz31             = _mm_sub_ps(iz3,jz1);
1150             dx32             = _mm_sub_ps(ix3,jx2);
1151             dy32             = _mm_sub_ps(iy3,jy2);
1152             dz32             = _mm_sub_ps(iz3,jz2);
1153             dx33             = _mm_sub_ps(ix3,jx3);
1154             dy33             = _mm_sub_ps(iy3,jy3);
1155             dz33             = _mm_sub_ps(iz3,jz3);
1156
1157             /* Calculate squared distance and things based on it */
1158             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1159             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1160             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1161             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1162             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1163             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1164             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1165             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1166             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1167             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1168
1169             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1170             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1171             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1172             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1173             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1174             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1175             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1176             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1177             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1178
1179             rinvsq00         = gmx_mm_inv_ps(rsq00);
1180             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1181             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1182             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1183             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1184             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1185             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1186             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1187             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1188             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1189
1190             fjx0             = _mm_setzero_ps();
1191             fjy0             = _mm_setzero_ps();
1192             fjz0             = _mm_setzero_ps();
1193             fjx1             = _mm_setzero_ps();
1194             fjy1             = _mm_setzero_ps();
1195             fjz1             = _mm_setzero_ps();
1196             fjx2             = _mm_setzero_ps();
1197             fjy2             = _mm_setzero_ps();
1198             fjz2             = _mm_setzero_ps();
1199             fjx3             = _mm_setzero_ps();
1200             fjy3             = _mm_setzero_ps();
1201             fjz3             = _mm_setzero_ps();
1202
1203             /**************************
1204              * CALCULATE INTERACTIONS *
1205              **************************/
1206
1207             /* LENNARD-JONES DISPERSION/REPULSION */
1208
1209             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1210             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1211
1212             fscal            = fvdw;
1213
1214              /* Update vectorial force */
1215             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1216             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1217             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1218
1219             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1220             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1221             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1222
1223             /**************************
1224              * CALCULATE INTERACTIONS *
1225              **************************/
1226
1227             /* REACTION-FIELD ELECTROSTATICS */
1228             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1229
1230             fscal            = felec;
1231
1232              /* Update vectorial force */
1233             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1234             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1235             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1236
1237             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1238             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1239             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1240
1241             /**************************
1242              * CALCULATE INTERACTIONS *
1243              **************************/
1244
1245             /* REACTION-FIELD ELECTROSTATICS */
1246             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1247
1248             fscal            = felec;
1249
1250              /* Update vectorial force */
1251             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1252             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1253             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1254
1255             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1256             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1257             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1258
1259             /**************************
1260              * CALCULATE INTERACTIONS *
1261              **************************/
1262
1263             /* REACTION-FIELD ELECTROSTATICS */
1264             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1265
1266             fscal            = felec;
1267
1268              /* Update vectorial force */
1269             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1270             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1271             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1272
1273             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1274             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1275             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1276
1277             /**************************
1278              * CALCULATE INTERACTIONS *
1279              **************************/
1280
1281             /* REACTION-FIELD ELECTROSTATICS */
1282             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1283
1284             fscal            = felec;
1285
1286              /* Update vectorial force */
1287             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1288             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1289             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1290
1291             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1292             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1293             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1294
1295             /**************************
1296              * CALCULATE INTERACTIONS *
1297              **************************/
1298
1299             /* REACTION-FIELD ELECTROSTATICS */
1300             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1301
1302             fscal            = felec;
1303
1304              /* Update vectorial force */
1305             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1306             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1307             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1308
1309             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1310             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1311             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1312
1313             /**************************
1314              * CALCULATE INTERACTIONS *
1315              **************************/
1316
1317             /* REACTION-FIELD ELECTROSTATICS */
1318             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1319
1320             fscal            = felec;
1321
1322              /* Update vectorial force */
1323             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1324             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1325             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1326
1327             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1328             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1329             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1330
1331             /**************************
1332              * CALCULATE INTERACTIONS *
1333              **************************/
1334
1335             /* REACTION-FIELD ELECTROSTATICS */
1336             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1337
1338             fscal            = felec;
1339
1340              /* Update vectorial force */
1341             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1342             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1343             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1344
1345             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1346             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1347             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1348
1349             /**************************
1350              * CALCULATE INTERACTIONS *
1351              **************************/
1352
1353             /* REACTION-FIELD ELECTROSTATICS */
1354             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1355
1356             fscal            = felec;
1357
1358              /* Update vectorial force */
1359             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1360             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1361             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1362
1363             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1364             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1365             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1366
1367             /**************************
1368              * CALCULATE INTERACTIONS *
1369              **************************/
1370
1371             /* REACTION-FIELD ELECTROSTATICS */
1372             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1373
1374             fscal            = felec;
1375
1376              /* Update vectorial force */
1377             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1378             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1379             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1380
1381             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1382             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1383             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1384
1385             fjptrA             = f+j_coord_offsetA;
1386             fjptrB             = f+j_coord_offsetB;
1387             fjptrC             = f+j_coord_offsetC;
1388             fjptrD             = f+j_coord_offsetD;
1389
1390             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1391                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1392                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1393
1394             /* Inner loop uses 303 flops */
1395         }
1396
1397         if(jidx<j_index_end)
1398         {
1399
1400             /* Get j neighbor index, and coordinate index */
1401             jnrlistA         = jjnr[jidx];
1402             jnrlistB         = jjnr[jidx+1];
1403             jnrlistC         = jjnr[jidx+2];
1404             jnrlistD         = jjnr[jidx+3];
1405             /* Sign of each element will be negative for non-real atoms.
1406              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1407              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1408              */
1409             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1410             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1411             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1412             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1413             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1414             j_coord_offsetA  = DIM*jnrA;
1415             j_coord_offsetB  = DIM*jnrB;
1416             j_coord_offsetC  = DIM*jnrC;
1417             j_coord_offsetD  = DIM*jnrD;
1418
1419             /* load j atom coordinates */
1420             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1421                                               x+j_coord_offsetC,x+j_coord_offsetD,
1422                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1423                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1424
1425             /* Calculate displacement vector */
1426             dx00             = _mm_sub_ps(ix0,jx0);
1427             dy00             = _mm_sub_ps(iy0,jy0);
1428             dz00             = _mm_sub_ps(iz0,jz0);
1429             dx11             = _mm_sub_ps(ix1,jx1);
1430             dy11             = _mm_sub_ps(iy1,jy1);
1431             dz11             = _mm_sub_ps(iz1,jz1);
1432             dx12             = _mm_sub_ps(ix1,jx2);
1433             dy12             = _mm_sub_ps(iy1,jy2);
1434             dz12             = _mm_sub_ps(iz1,jz2);
1435             dx13             = _mm_sub_ps(ix1,jx3);
1436             dy13             = _mm_sub_ps(iy1,jy3);
1437             dz13             = _mm_sub_ps(iz1,jz3);
1438             dx21             = _mm_sub_ps(ix2,jx1);
1439             dy21             = _mm_sub_ps(iy2,jy1);
1440             dz21             = _mm_sub_ps(iz2,jz1);
1441             dx22             = _mm_sub_ps(ix2,jx2);
1442             dy22             = _mm_sub_ps(iy2,jy2);
1443             dz22             = _mm_sub_ps(iz2,jz2);
1444             dx23             = _mm_sub_ps(ix2,jx3);
1445             dy23             = _mm_sub_ps(iy2,jy3);
1446             dz23             = _mm_sub_ps(iz2,jz3);
1447             dx31             = _mm_sub_ps(ix3,jx1);
1448             dy31             = _mm_sub_ps(iy3,jy1);
1449             dz31             = _mm_sub_ps(iz3,jz1);
1450             dx32             = _mm_sub_ps(ix3,jx2);
1451             dy32             = _mm_sub_ps(iy3,jy2);
1452             dz32             = _mm_sub_ps(iz3,jz2);
1453             dx33             = _mm_sub_ps(ix3,jx3);
1454             dy33             = _mm_sub_ps(iy3,jy3);
1455             dz33             = _mm_sub_ps(iz3,jz3);
1456
1457             /* Calculate squared distance and things based on it */
1458             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1459             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1460             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1461             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1462             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1463             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1464             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1465             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1466             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1467             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1468
1469             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1470             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1471             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1472             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1473             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1474             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1475             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1476             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1477             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1478
1479             rinvsq00         = gmx_mm_inv_ps(rsq00);
1480             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1481             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1482             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1483             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1484             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1485             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1486             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1487             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1488             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1489
1490             fjx0             = _mm_setzero_ps();
1491             fjy0             = _mm_setzero_ps();
1492             fjz0             = _mm_setzero_ps();
1493             fjx1             = _mm_setzero_ps();
1494             fjy1             = _mm_setzero_ps();
1495             fjz1             = _mm_setzero_ps();
1496             fjx2             = _mm_setzero_ps();
1497             fjy2             = _mm_setzero_ps();
1498             fjz2             = _mm_setzero_ps();
1499             fjx3             = _mm_setzero_ps();
1500             fjy3             = _mm_setzero_ps();
1501             fjz3             = _mm_setzero_ps();
1502
1503             /**************************
1504              * CALCULATE INTERACTIONS *
1505              **************************/
1506
1507             /* LENNARD-JONES DISPERSION/REPULSION */
1508
1509             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1510             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1511
1512             fscal            = fvdw;
1513
1514             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1515
1516              /* Update vectorial force */
1517             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1518             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1519             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1520
1521             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1522             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1523             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1524
1525             /**************************
1526              * CALCULATE INTERACTIONS *
1527              **************************/
1528
1529             /* REACTION-FIELD ELECTROSTATICS */
1530             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1531
1532             fscal            = felec;
1533
1534             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1535
1536              /* Update vectorial force */
1537             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1538             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1539             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1540
1541             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1542             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1543             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1544
1545             /**************************
1546              * CALCULATE INTERACTIONS *
1547              **************************/
1548
1549             /* REACTION-FIELD ELECTROSTATICS */
1550             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1551
1552             fscal            = felec;
1553
1554             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1555
1556              /* Update vectorial force */
1557             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1558             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1559             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1560
1561             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1562             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1563             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1564
1565             /**************************
1566              * CALCULATE INTERACTIONS *
1567              **************************/
1568
1569             /* REACTION-FIELD ELECTROSTATICS */
1570             felec            = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1571
1572             fscal            = felec;
1573
1574             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1575
1576              /* Update vectorial force */
1577             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1578             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1579             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1580
1581             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1582             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1583             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1584
1585             /**************************
1586              * CALCULATE INTERACTIONS *
1587              **************************/
1588
1589             /* REACTION-FIELD ELECTROSTATICS */
1590             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1591
1592             fscal            = felec;
1593
1594             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1595
1596              /* Update vectorial force */
1597             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1598             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1599             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1600
1601             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1602             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1603             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1604
1605             /**************************
1606              * CALCULATE INTERACTIONS *
1607              **************************/
1608
1609             /* REACTION-FIELD ELECTROSTATICS */
1610             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1611
1612             fscal            = felec;
1613
1614             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1615
1616              /* Update vectorial force */
1617             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1618             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1619             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1620
1621             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1622             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1623             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1624
1625             /**************************
1626              * CALCULATE INTERACTIONS *
1627              **************************/
1628
1629             /* REACTION-FIELD ELECTROSTATICS */
1630             felec            = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1631
1632             fscal            = felec;
1633
1634             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1635
1636              /* Update vectorial force */
1637             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1638             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1639             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1640
1641             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1642             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1643             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1644
1645             /**************************
1646              * CALCULATE INTERACTIONS *
1647              **************************/
1648
1649             /* REACTION-FIELD ELECTROSTATICS */
1650             felec            = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1651
1652             fscal            = felec;
1653
1654             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1655
1656              /* Update vectorial force */
1657             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1658             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1659             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1660
1661             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1662             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1663             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1664
1665             /**************************
1666              * CALCULATE INTERACTIONS *
1667              **************************/
1668
1669             /* REACTION-FIELD ELECTROSTATICS */
1670             felec            = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1671
1672             fscal            = felec;
1673
1674             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1675
1676              /* Update vectorial force */
1677             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1678             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1679             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1680
1681             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1682             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1683             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1684
1685             /**************************
1686              * CALCULATE INTERACTIONS *
1687              **************************/
1688
1689             /* REACTION-FIELD ELECTROSTATICS */
1690             felec            = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1691
1692             fscal            = felec;
1693
1694             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1695
1696              /* Update vectorial force */
1697             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1698             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1699             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1700
1701             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1702             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1703             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1704
1705             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1706             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1707             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1708             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1709
1710             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1711                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1712                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1713
1714             /* Inner loop uses 303 flops */
1715         }
1716
1717         /* End of innermost loop */
1718
1719         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1720                                               f+i_coord_offset,fshift+i_shift_offset);
1721
1722         /* Increment number of inner iterations */
1723         inneriter                  += j_index_end - j_index_start;
1724
1725         /* Outer loop uses 24 flops */
1726     }
1727
1728     /* Increment number of outer iterations */
1729     outeriter        += nri;
1730
1731     /* Update outer/inner flops */
1732
1733     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
1734 }