src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecCoul_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_ElecCoul_VdwLJ_GeomW4W4_VF_avx_128_fma_single
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_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     nvdwtype         = fr->ntype;
 137     vdwparam         = fr->nbfp;
 138     vdwtype          = mdatoms->typeA;
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 143     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 144     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 145     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 146
 147     jq1              = _mm_set1_ps(charge[inr+1]);
 148     jq2              = _mm_set1_ps(charge[inr+2]);
 149     jq3              = _mm_set1_ps(charge[inr+3]);
 150     vdwjidx0A        = 2*vdwtype[inr+0];
 151     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 152     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 153     qq11             = _mm_mul_ps(iq1,jq1);
 154     qq12             = _mm_mul_ps(iq1,jq2);
 155     qq13             = _mm_mul_ps(iq1,jq3);
 156     qq21             = _mm_mul_ps(iq2,jq1);
 157     qq22             = _mm_mul_ps(iq2,jq2);
 158     qq23             = _mm_mul_ps(iq2,jq3);
 159     qq31             = _mm_mul_ps(iq3,jq1);
 160     qq32             = _mm_mul_ps(iq3,jq2);
 161     qq33             = _mm_mul_ps(iq3,jq3);
 162
 163     /* Avoid stupid compiler warnings */
 164     jnrA = jnrB = jnrC = jnrD = 0;
 165     j_coord_offsetA = 0;
 166     j_coord_offsetB = 0;
 167     j_coord_offsetC = 0;
 168     j_coord_offsetD = 0;
 169
 170     outeriter        = 0;
 171     inneriter        = 0;
 172
 173     for(iidx=0;iidx<4*DIM;iidx++)
 174     {
 175         scratch[iidx] = 0.0;
 176     }
 177
 178     /* Start outer loop over neighborlists */
 179     for(iidx=0; iidx<nri; iidx++)
 180     {
 181         /* Load shift vector for this list */
 182         i_shift_offset   = DIM*shiftidx[iidx];
 183
 184         /* Load limits for loop over neighbors */
 185         j_index_start    = jindex[iidx];
 186         j_index_end      = jindex[iidx+1];
 187
 188         /* Get outer coordinate index */
 189         inr              = iinr[iidx];
 190         i_coord_offset   = DIM*inr;
 191
 192         /* Load i particle coords and add shift vector */
 193         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 194                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 195
 196         fix0             = _mm_setzero_ps();
 197         fiy0             = _mm_setzero_ps();
 198         fiz0             = _mm_setzero_ps();
 199         fix1             = _mm_setzero_ps();
 200         fiy1             = _mm_setzero_ps();
 201         fiz1             = _mm_setzero_ps();
 202         fix2             = _mm_setzero_ps();
 203         fiy2             = _mm_setzero_ps();
 204         fiz2             = _mm_setzero_ps();
 205         fix3             = _mm_setzero_ps();
 206         fiy3             = _mm_setzero_ps();
 207         fiz3             = _mm_setzero_ps();
 208
 209         /* Reset potential sums */
 210         velecsum         = _mm_setzero_ps();
 211         vvdwsum          = _mm_setzero_ps();
 212
 213         /* Start inner kernel loop */
 214         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 215         {
 216
 217             /* Get j neighbor index, and coordinate index */
 218             jnrA             = jjnr[jidx];
 219             jnrB             = jjnr[jidx+1];
 220             jnrC             = jjnr[jidx+2];
 221             jnrD             = jjnr[jidx+3];
 222             j_coord_offsetA  = DIM*jnrA;
 223             j_coord_offsetB  = DIM*jnrB;
 224             j_coord_offsetC  = DIM*jnrC;
 225             j_coord_offsetD  = DIM*jnrD;
 226
 227             /* load j atom coordinates */
 228             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 229                                               x+j_coord_offsetC,x+j_coord_offsetD,
 230                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 231                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 232
 233             /* Calculate displacement vector */
 234             dx00             = _mm_sub_ps(ix0,jx0);
 235             dy00             = _mm_sub_ps(iy0,jy0);
 236             dz00             = _mm_sub_ps(iz0,jz0);
 237             dx11             = _mm_sub_ps(ix1,jx1);
 238             dy11             = _mm_sub_ps(iy1,jy1);
 239             dz11             = _mm_sub_ps(iz1,jz1);
 240             dx12             = _mm_sub_ps(ix1,jx2);
 241             dy12             = _mm_sub_ps(iy1,jy2);
 242             dz12             = _mm_sub_ps(iz1,jz2);
 243             dx13             = _mm_sub_ps(ix1,jx3);
 244             dy13             = _mm_sub_ps(iy1,jy3);
 245             dz13             = _mm_sub_ps(iz1,jz3);
 246             dx21             = _mm_sub_ps(ix2,jx1);
 247             dy21             = _mm_sub_ps(iy2,jy1);
 248             dz21             = _mm_sub_ps(iz2,jz1);
 249             dx22             = _mm_sub_ps(ix2,jx2);
 250             dy22             = _mm_sub_ps(iy2,jy2);
 251             dz22             = _mm_sub_ps(iz2,jz2);
 252             dx23             = _mm_sub_ps(ix2,jx3);
 253             dy23             = _mm_sub_ps(iy2,jy3);
 254             dz23             = _mm_sub_ps(iz2,jz3);
 255             dx31             = _mm_sub_ps(ix3,jx1);
 256             dy31             = _mm_sub_ps(iy3,jy1);
 257             dz31             = _mm_sub_ps(iz3,jz1);
 258             dx32             = _mm_sub_ps(ix3,jx2);
 259             dy32             = _mm_sub_ps(iy3,jy2);
 260             dz32             = _mm_sub_ps(iz3,jz2);
 261             dx33             = _mm_sub_ps(ix3,jx3);
 262             dy33             = _mm_sub_ps(iy3,jy3);
 263             dz33             = _mm_sub_ps(iz3,jz3);
 264
 265             /* Calculate squared distance and things based on it */
 266             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 267             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 268             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 269             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 270             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 271             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 272             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 273             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 274             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 275             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 276
 277             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 278             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 279             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 280             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 281             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 282             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 283             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 284             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 285             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 286
 287             rinvsq00         = gmx_mm_inv_ps(rsq00);
 288             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 289             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 290             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 291             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 292             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 293             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 294             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 295             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 296             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 297
 298             fjx0             = _mm_setzero_ps();
 299             fjy0             = _mm_setzero_ps();
 300             fjz0             = _mm_setzero_ps();
 301             fjx1             = _mm_setzero_ps();
 302             fjy1             = _mm_setzero_ps();
 303             fjz1             = _mm_setzero_ps();
 304             fjx2             = _mm_setzero_ps();
 305             fjy2             = _mm_setzero_ps();
 306             fjz2             = _mm_setzero_ps();
 307             fjx3             = _mm_setzero_ps();
 308             fjy3             = _mm_setzero_ps();
 309             fjz3             = _mm_setzero_ps();
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             /* LENNARD-JONES DISPERSION/REPULSION */
 316
 317             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 318             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 319             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 320             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 321             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 322
 323             /* Update potential sum for this i atom from the interaction with this j atom. */
 324             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 325
 326             fscal            = fvdw;
 327
 328              /* Update vectorial force */
 329             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 330             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 331             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 332
 333             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 334             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 335             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 336
 337             /**************************
 338              * CALCULATE INTERACTIONS *
 339              **************************/
 340
 341             /* COULOMB ELECTROSTATICS */
 342             velec            = _mm_mul_ps(qq11,rinv11);
 343             felec            = _mm_mul_ps(velec,rinvsq11);
 344
 345             /* Update potential sum for this i atom from the interaction with this j atom. */
 346             velecsum         = _mm_add_ps(velecsum,velec);
 347
 348             fscal            = felec;
 349
 350              /* Update vectorial force */
 351             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 352             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 353             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 354
 355             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 356             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 357             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 358
 359             /**************************
 360              * CALCULATE INTERACTIONS *
 361              **************************/
 362
 363             /* COULOMB ELECTROSTATICS */
 364             velec            = _mm_mul_ps(qq12,rinv12);
 365             felec            = _mm_mul_ps(velec,rinvsq12);
 366
 367             /* Update potential sum for this i atom from the interaction with this j atom. */
 368             velecsum         = _mm_add_ps(velecsum,velec);
 369
 370             fscal            = felec;
 371
 372              /* Update vectorial force */
 373             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 374             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 375             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 376
 377             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 378             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 379             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             /* COULOMB ELECTROSTATICS */
 386             velec            = _mm_mul_ps(qq13,rinv13);
 387             felec            = _mm_mul_ps(velec,rinvsq13);
 388
 389             /* Update potential sum for this i atom from the interaction with this j atom. */
 390             velecsum         = _mm_add_ps(velecsum,velec);
 391
 392             fscal            = felec;
 393
 394              /* Update vectorial force */
 395             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 396             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 397             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 398
 399             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 400             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 401             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 402
 403             /**************************
 404              * CALCULATE INTERACTIONS *
 405              **************************/
 406
 407             /* COULOMB ELECTROSTATICS */
 408             velec            = _mm_mul_ps(qq21,rinv21);
 409             felec            = _mm_mul_ps(velec,rinvsq21);
 410
 411             /* Update potential sum for this i atom from the interaction with this j atom. */
 412             velecsum         = _mm_add_ps(velecsum,velec);
 413
 414             fscal            = felec;
 415
 416              /* Update vectorial force */
 417             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 418             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 419             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 420
 421             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 422             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 423             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 424
 425             /**************************
 426              * CALCULATE INTERACTIONS *
 427              **************************/
 428
 429             /* COULOMB ELECTROSTATICS */
 430             velec            = _mm_mul_ps(qq22,rinv22);
 431             felec            = _mm_mul_ps(velec,rinvsq22);
 432
 433             /* Update potential sum for this i atom from the interaction with this j atom. */
 434             velecsum         = _mm_add_ps(velecsum,velec);
 435
 436             fscal            = felec;
 437
 438              /* Update vectorial force */
 439             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 440             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 441             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 442
 443             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 444             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 445             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 446
 447             /**************************
 448              * CALCULATE INTERACTIONS *
 449              **************************/
 450
 451             /* COULOMB ELECTROSTATICS */
 452             velec            = _mm_mul_ps(qq23,rinv23);
 453             felec            = _mm_mul_ps(velec,rinvsq23);
 454
 455             /* Update potential sum for this i atom from the interaction with this j atom. */
 456             velecsum         = _mm_add_ps(velecsum,velec);
 457
 458             fscal            = felec;
 459
 460              /* Update vectorial force */
 461             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 462             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 463             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 464
 465             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 466             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 467             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 468
 469             /**************************
 470              * CALCULATE INTERACTIONS *
 471              **************************/
 472
 473             /* COULOMB ELECTROSTATICS */
 474             velec            = _mm_mul_ps(qq31,rinv31);
 475             felec            = _mm_mul_ps(velec,rinvsq31);
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velecsum         = _mm_add_ps(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482              /* Update vectorial force */
 483             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 484             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 485             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 486
 487             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 488             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 489             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             /* COULOMB ELECTROSTATICS */
 496             velec            = _mm_mul_ps(qq32,rinv32);
 497             felec            = _mm_mul_ps(velec,rinvsq32);
 498
 499             /* Update potential sum for this i atom from the interaction with this j atom. */
 500             velecsum         = _mm_add_ps(velecsum,velec);
 501
 502             fscal            = felec;
 503
 504              /* Update vectorial force */
 505             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 506             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 507             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 508
 509             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 510             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 511             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 512
 513             /**************************
 514              * CALCULATE INTERACTIONS *
 515              **************************/
 516
 517             /* COULOMB ELECTROSTATICS */
 518             velec            = _mm_mul_ps(qq33,rinv33);
 519             felec            = _mm_mul_ps(velec,rinvsq33);
 520
 521             /* Update potential sum for this i atom from the interaction with this j atom. */
 522             velecsum         = _mm_add_ps(velecsum,velec);
 523
 524             fscal            = felec;
 525
 526              /* Update vectorial force */
 527             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 528             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 529             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 530
 531             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 532             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 533             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 534
 535             fjptrA             = f+j_coord_offsetA;
 536             fjptrB             = f+j_coord_offsetB;
 537             fjptrC             = f+j_coord_offsetC;
 538             fjptrD             = f+j_coord_offsetD;
 539
 540             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 541                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 542                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 543
 544             /* Inner loop uses 317 flops */
 545         }
 546
 547         if(jidx<j_index_end)
 548         {
 549
 550             /* Get j neighbor index, and coordinate index */
 551             jnrlistA         = jjnr[jidx];
 552             jnrlistB         = jjnr[jidx+1];
 553             jnrlistC         = jjnr[jidx+2];
 554             jnrlistD         = jjnr[jidx+3];
 555             /* Sign of each element will be negative for non-real atoms.
 556              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 557              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 558              */
 559             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 560             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 561             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 562             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 563             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 564             j_coord_offsetA  = DIM*jnrA;
 565             j_coord_offsetB  = DIM*jnrB;
 566             j_coord_offsetC  = DIM*jnrC;
 567             j_coord_offsetD  = DIM*jnrD;
 568
 569             /* load j atom coordinates */
 570             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 571                                               x+j_coord_offsetC,x+j_coord_offsetD,
 572                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 573                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 574
 575             /* Calculate displacement vector */
 576             dx00             = _mm_sub_ps(ix0,jx0);
 577             dy00             = _mm_sub_ps(iy0,jy0);
 578             dz00             = _mm_sub_ps(iz0,jz0);
 579             dx11             = _mm_sub_ps(ix1,jx1);
 580             dy11             = _mm_sub_ps(iy1,jy1);
 581             dz11             = _mm_sub_ps(iz1,jz1);
 582             dx12             = _mm_sub_ps(ix1,jx2);
 583             dy12             = _mm_sub_ps(iy1,jy2);
 584             dz12             = _mm_sub_ps(iz1,jz2);
 585             dx13             = _mm_sub_ps(ix1,jx3);
 586             dy13             = _mm_sub_ps(iy1,jy3);
 587             dz13             = _mm_sub_ps(iz1,jz3);
 588             dx21             = _mm_sub_ps(ix2,jx1);
 589             dy21             = _mm_sub_ps(iy2,jy1);
 590             dz21             = _mm_sub_ps(iz2,jz1);
 591             dx22             = _mm_sub_ps(ix2,jx2);
 592             dy22             = _mm_sub_ps(iy2,jy2);
 593             dz22             = _mm_sub_ps(iz2,jz2);
 594             dx23             = _mm_sub_ps(ix2,jx3);
 595             dy23             = _mm_sub_ps(iy2,jy3);
 596             dz23             = _mm_sub_ps(iz2,jz3);
 597             dx31             = _mm_sub_ps(ix3,jx1);
 598             dy31             = _mm_sub_ps(iy3,jy1);
 599             dz31             = _mm_sub_ps(iz3,jz1);
 600             dx32             = _mm_sub_ps(ix3,jx2);
 601             dy32             = _mm_sub_ps(iy3,jy2);
 602             dz32             = _mm_sub_ps(iz3,jz2);
 603             dx33             = _mm_sub_ps(ix3,jx3);
 604             dy33             = _mm_sub_ps(iy3,jy3);
 605             dz33             = _mm_sub_ps(iz3,jz3);
 606
 607             /* Calculate squared distance and things based on it */
 608             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 609             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 610             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 611             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 612             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 613             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 614             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 615             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 616             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 617             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 618
 619             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 620             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 621             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 622             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 623             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 624             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 625             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 626             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 627             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 628
 629             rinvsq00         = gmx_mm_inv_ps(rsq00);
 630             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 631             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 632             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 633             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 634             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 635             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 636             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 637             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 638             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 639
 640             fjx0             = _mm_setzero_ps();
 641             fjy0             = _mm_setzero_ps();
 642             fjz0             = _mm_setzero_ps();
 643             fjx1             = _mm_setzero_ps();
 644             fjy1             = _mm_setzero_ps();
 645             fjz1             = _mm_setzero_ps();
 646             fjx2             = _mm_setzero_ps();
 647             fjy2             = _mm_setzero_ps();
 648             fjz2             = _mm_setzero_ps();
 649             fjx3             = _mm_setzero_ps();
 650             fjy3             = _mm_setzero_ps();
 651             fjz3             = _mm_setzero_ps();
 652
 653             /**************************
 654              * CALCULATE INTERACTIONS *
 655              **************************/
 656
 657             /* LENNARD-JONES DISPERSION/REPULSION */
 658
 659             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 660             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 661             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 662             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 663             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 664
 665             /* Update potential sum for this i atom from the interaction with this j atom. */
 666             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 667             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 668
 669             fscal            = fvdw;
 670
 671             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 672
 673              /* Update vectorial force */
 674             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 675             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 676             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 677
 678             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 679             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 680             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 681
 682             /**************************
 683              * CALCULATE INTERACTIONS *
 684              **************************/
 685
 686             /* COULOMB ELECTROSTATICS */
 687             velec            = _mm_mul_ps(qq11,rinv11);
 688             felec            = _mm_mul_ps(velec,rinvsq11);
 689
 690             /* Update potential sum for this i atom from the interaction with this j atom. */
 691             velec            = _mm_andnot_ps(dummy_mask,velec);
 692             velecsum         = _mm_add_ps(velecsum,velec);
 693
 694             fscal            = felec;
 695
 696             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 697
 698              /* Update vectorial force */
 699             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 700             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 701             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 702
 703             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 704             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 705             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 706
 707             /**************************
 708              * CALCULATE INTERACTIONS *
 709              **************************/
 710
 711             /* COULOMB ELECTROSTATICS */
 712             velec            = _mm_mul_ps(qq12,rinv12);
 713             felec            = _mm_mul_ps(velec,rinvsq12);
 714
 715             /* Update potential sum for this i atom from the interaction with this j atom. */
 716             velec            = _mm_andnot_ps(dummy_mask,velec);
 717             velecsum         = _mm_add_ps(velecsum,velec);
 718
 719             fscal            = felec;
 720
 721             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 722
 723              /* Update vectorial force */
 724             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 725             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 726             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 727
 728             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 729             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 730             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 731
 732             /**************************
 733              * CALCULATE INTERACTIONS *
 734              **************************/
 735
 736             /* COULOMB ELECTROSTATICS */
 737             velec            = _mm_mul_ps(qq13,rinv13);
 738             felec            = _mm_mul_ps(velec,rinvsq13);
 739
 740             /* Update potential sum for this i atom from the interaction with this j atom. */
 741             velec            = _mm_andnot_ps(dummy_mask,velec);
 742             velecsum         = _mm_add_ps(velecsum,velec);
 743
 744             fscal            = felec;
 745
 746             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 747
 748              /* Update vectorial force */
 749             fix1             = _mm_macc_ps(dx13,fscal,fix1);
 750             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
 751             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
 752
 753             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
 754             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
 755             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             /* COULOMB ELECTROSTATICS */
 762             velec            = _mm_mul_ps(qq21,rinv21);
 763             felec            = _mm_mul_ps(velec,rinvsq21);
 764
 765             /* Update potential sum for this i atom from the interaction with this j atom. */
 766             velec            = _mm_andnot_ps(dummy_mask,velec);
 767             velecsum         = _mm_add_ps(velecsum,velec);
 768
 769             fscal            = felec;
 770
 771             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 772
 773              /* Update vectorial force */
 774             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 775             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 776             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 777
 778             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 779             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 780             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 781
 782             /**************************
 783              * CALCULATE INTERACTIONS *
 784              **************************/
 785
 786             /* COULOMB ELECTROSTATICS */
 787             velec            = _mm_mul_ps(qq22,rinv22);
 788             felec            = _mm_mul_ps(velec,rinvsq22);
 789
 790             /* Update potential sum for this i atom from the interaction with this j atom. */
 791             velec            = _mm_andnot_ps(dummy_mask,velec);
 792             velecsum         = _mm_add_ps(velecsum,velec);
 793
 794             fscal            = felec;
 795
 796             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 797
 798              /* Update vectorial force */
 799             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 800             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 801             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 802
 803             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 804             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 805             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 806
 807             /**************************
 808              * CALCULATE INTERACTIONS *
 809              **************************/
 810
 811             /* COULOMB ELECTROSTATICS */
 812             velec            = _mm_mul_ps(qq23,rinv23);
 813             felec            = _mm_mul_ps(velec,rinvsq23);
 814
 815             /* Update potential sum for this i atom from the interaction with this j atom. */
 816             velec            = _mm_andnot_ps(dummy_mask,velec);
 817             velecsum         = _mm_add_ps(velecsum,velec);
 818
 819             fscal            = felec;
 820
 821             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 822
 823              /* Update vectorial force */
 824             fix2             = _mm_macc_ps(dx23,fscal,fix2);
 825             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
 826             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
 827
 828             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
 829             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
 830             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
 831
 832             /**************************
 833              * CALCULATE INTERACTIONS *
 834              **************************/
 835
 836             /* COULOMB ELECTROSTATICS */
 837             velec            = _mm_mul_ps(qq31,rinv31);
 838             felec            = _mm_mul_ps(velec,rinvsq31);
 839
 840             /* Update potential sum for this i atom from the interaction with this j atom. */
 841             velec            = _mm_andnot_ps(dummy_mask,velec);
 842             velecsum         = _mm_add_ps(velecsum,velec);
 843
 844             fscal            = felec;
 845
 846             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 847
 848              /* Update vectorial force */
 849             fix3             = _mm_macc_ps(dx31,fscal,fix3);
 850             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
 851             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
 852
 853             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
 854             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
 855             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
 856
 857             /**************************
 858              * CALCULATE INTERACTIONS *
 859              **************************/
 860
 861             /* COULOMB ELECTROSTATICS */
 862             velec            = _mm_mul_ps(qq32,rinv32);
 863             felec            = _mm_mul_ps(velec,rinvsq32);
 864
 865             /* Update potential sum for this i atom from the interaction with this j atom. */
 866             velec            = _mm_andnot_ps(dummy_mask,velec);
 867             velecsum         = _mm_add_ps(velecsum,velec);
 868
 869             fscal            = felec;
 870
 871             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 872
 873              /* Update vectorial force */
 874             fix3             = _mm_macc_ps(dx32,fscal,fix3);
 875             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
 876             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
 877
 878             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
 879             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
 880             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
 881
 882             /**************************
 883              * CALCULATE INTERACTIONS *
 884              **************************/
 885
 886             /* COULOMB ELECTROSTATICS */
 887             velec            = _mm_mul_ps(qq33,rinv33);
 888             felec            = _mm_mul_ps(velec,rinvsq33);
 889
 890             /* Update potential sum for this i atom from the interaction with this j atom. */
 891             velec            = _mm_andnot_ps(dummy_mask,velec);
 892             velecsum         = _mm_add_ps(velecsum,velec);
 893
 894             fscal            = felec;
 895
 896             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 897
 898              /* Update vectorial force */
 899             fix3             = _mm_macc_ps(dx33,fscal,fix3);
 900             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
 901             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
 902
 903             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
 904             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
 905             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
 906
 907             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 908             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 909             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 910             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 911
 912             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 913                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 914                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 915
 916             /* Inner loop uses 317 flops */
 917         }
 918
 919         /* End of innermost loop */
 920
 921         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 922                                               f+i_coord_offset,fshift+i_shift_offset);
 923
 924         ggid                        = gid[iidx];
 925         /* Update potential energies */
 926         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 927         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 928
 929         /* Increment number of inner iterations */
 930         inneriter                  += j_index_end - j_index_start;
 931
 932         /* Outer loop uses 26 flops */
 933     }
 934
 935     /* Increment number of outer iterations */
 936     outeriter        += nri;
 937
 938     /* Update outer/inner flops */
 939
 940     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*317);
 941 }
 942 /*
 943  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_128_fma_single
 944  * Electrostatics interaction: Coulomb
 945  * VdW interaction:            LennardJones
 946  * Geometry:                   Water4-Water4
 947  * Calculate force/pot:        Force
 948  */
 949 void
 950 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_128_fma_single
 951                     (t_nblist                    * gmx_restrict       nlist,
 952                      rvec                        * gmx_restrict          xx,
 953                      rvec                        * gmx_restrict          ff,
 954                      t_forcerec                  * gmx_restrict          fr,
 955                      t_mdatoms                   * gmx_restrict     mdatoms,
 956                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 957                      t_nrnb                      * gmx_restrict        nrnb)
 958 {
 959     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 960      * just 0 for non-waters.
 961      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 962      * jnr indices corresponding to data put in the four positions in the SIMD register.
 963      */
 964     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 965     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 966     int              jnrA,jnrB,jnrC,jnrD;
 967     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 968     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 969     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 970     real             rcutoff_scalar;
 971     real             *shiftvec,*fshift,*x,*f;
 972     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 973     real             scratch[4*DIM];
 974     __m128           fscal,rcutoff,rcutoff2,jidxall;
 975     int              vdwioffset0;
 976     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 977     int              vdwioffset1;
 978     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 979     int              vdwioffset2;
 980     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 981     int              vdwioffset3;
 982     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 983     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 984     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 985     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
 986     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 987     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
 988     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 989     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 990     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 991     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 992     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 993     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 994     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 995     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 996     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 997     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 998     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 999     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1000     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1001     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1002     real             *charge;
1003     int              nvdwtype;
1004     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1005     int              *vdwtype;
1006     real             *vdwparam;
1007     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1008     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1009     __m128           dummy_mask,cutoff_mask;
1010     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1011     __m128           one     = _mm_set1_ps(1.0);
1012     __m128           two     = _mm_set1_ps(2.0);
1013     x                = xx[0];
1014     f                = ff[0];
1015
1016     nri              = nlist->nri;
1017     iinr             = nlist->iinr;
1018     jindex           = nlist->jindex;
1019     jjnr             = nlist->jjnr;
1020     shiftidx         = nlist->shift;
1021     gid              = nlist->gid;
1022     shiftvec         = fr->shift_vec[0];
1023     fshift           = fr->fshift[0];
1024     facel            = _mm_set1_ps(fr->epsfac);
1025     charge           = mdatoms->chargeA;
1026     nvdwtype         = fr->ntype;
1027     vdwparam         = fr->nbfp;
1028     vdwtype          = mdatoms->typeA;
1029
1030     /* Setup water-specific parameters */
1031     inr              = nlist->iinr[0];
1032     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1033     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1034     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1035     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1036
1037     jq1              = _mm_set1_ps(charge[inr+1]);
1038     jq2              = _mm_set1_ps(charge[inr+2]);
1039     jq3              = _mm_set1_ps(charge[inr+3]);
1040     vdwjidx0A        = 2*vdwtype[inr+0];
1041     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1042     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1043     qq11             = _mm_mul_ps(iq1,jq1);
1044     qq12             = _mm_mul_ps(iq1,jq2);
1045     qq13             = _mm_mul_ps(iq1,jq3);
1046     qq21             = _mm_mul_ps(iq2,jq1);
1047     qq22             = _mm_mul_ps(iq2,jq2);
1048     qq23             = _mm_mul_ps(iq2,jq3);
1049     qq31             = _mm_mul_ps(iq3,jq1);
1050     qq32             = _mm_mul_ps(iq3,jq2);
1051     qq33             = _mm_mul_ps(iq3,jq3);
1052
1053     /* Avoid stupid compiler warnings */
1054     jnrA = jnrB = jnrC = jnrD = 0;
1055     j_coord_offsetA = 0;
1056     j_coord_offsetB = 0;
1057     j_coord_offsetC = 0;
1058     j_coord_offsetD = 0;
1059
1060     outeriter        = 0;
1061     inneriter        = 0;
1062
1063     for(iidx=0;iidx<4*DIM;iidx++)
1064     {
1065         scratch[iidx] = 0.0;
1066     }
1067
1068     /* Start outer loop over neighborlists */
1069     for(iidx=0; iidx<nri; iidx++)
1070     {
1071         /* Load shift vector for this list */
1072         i_shift_offset   = DIM*shiftidx[iidx];
1073
1074         /* Load limits for loop over neighbors */
1075         j_index_start    = jindex[iidx];
1076         j_index_end      = jindex[iidx+1];
1077
1078         /* Get outer coordinate index */
1079         inr              = iinr[iidx];
1080         i_coord_offset   = DIM*inr;
1081
1082         /* Load i particle coords and add shift vector */
1083         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1084                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1085
1086         fix0             = _mm_setzero_ps();
1087         fiy0             = _mm_setzero_ps();
1088         fiz0             = _mm_setzero_ps();
1089         fix1             = _mm_setzero_ps();
1090         fiy1             = _mm_setzero_ps();
1091         fiz1             = _mm_setzero_ps();
1092         fix2             = _mm_setzero_ps();
1093         fiy2             = _mm_setzero_ps();
1094         fiz2             = _mm_setzero_ps();
1095         fix3             = _mm_setzero_ps();
1096         fiy3             = _mm_setzero_ps();
1097         fiz3             = _mm_setzero_ps();
1098
1099         /* Start inner kernel loop */
1100         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1101         {
1102
1103             /* Get j neighbor index, and coordinate index */
1104             jnrA             = jjnr[jidx];
1105             jnrB             = jjnr[jidx+1];
1106             jnrC             = jjnr[jidx+2];
1107             jnrD             = jjnr[jidx+3];
1108             j_coord_offsetA  = DIM*jnrA;
1109             j_coord_offsetB  = DIM*jnrB;
1110             j_coord_offsetC  = DIM*jnrC;
1111             j_coord_offsetD  = DIM*jnrD;
1112
1113             /* load j atom coordinates */
1114             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1115                                               x+j_coord_offsetC,x+j_coord_offsetD,
1116                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1117                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1118
1119             /* Calculate displacement vector */
1120             dx00             = _mm_sub_ps(ix0,jx0);
1121             dy00             = _mm_sub_ps(iy0,jy0);
1122             dz00             = _mm_sub_ps(iz0,jz0);
1123             dx11             = _mm_sub_ps(ix1,jx1);
1124             dy11             = _mm_sub_ps(iy1,jy1);
1125             dz11             = _mm_sub_ps(iz1,jz1);
1126             dx12             = _mm_sub_ps(ix1,jx2);
1127             dy12             = _mm_sub_ps(iy1,jy2);
1128             dz12             = _mm_sub_ps(iz1,jz2);
1129             dx13             = _mm_sub_ps(ix1,jx3);
1130             dy13             = _mm_sub_ps(iy1,jy3);
1131             dz13             = _mm_sub_ps(iz1,jz3);
1132             dx21             = _mm_sub_ps(ix2,jx1);
1133             dy21             = _mm_sub_ps(iy2,jy1);
1134             dz21             = _mm_sub_ps(iz2,jz1);
1135             dx22             = _mm_sub_ps(ix2,jx2);
1136             dy22             = _mm_sub_ps(iy2,jy2);
1137             dz22             = _mm_sub_ps(iz2,jz2);
1138             dx23             = _mm_sub_ps(ix2,jx3);
1139             dy23             = _mm_sub_ps(iy2,jy3);
1140             dz23             = _mm_sub_ps(iz2,jz3);
1141             dx31             = _mm_sub_ps(ix3,jx1);
1142             dy31             = _mm_sub_ps(iy3,jy1);
1143             dz31             = _mm_sub_ps(iz3,jz1);
1144             dx32             = _mm_sub_ps(ix3,jx2);
1145             dy32             = _mm_sub_ps(iy3,jy2);
1146             dz32             = _mm_sub_ps(iz3,jz2);
1147             dx33             = _mm_sub_ps(ix3,jx3);
1148             dy33             = _mm_sub_ps(iy3,jy3);
1149             dz33             = _mm_sub_ps(iz3,jz3);
1150
1151             /* Calculate squared distance and things based on it */
1152             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1153             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1154             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1155             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1156             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1157             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1158             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1159             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1160             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1161             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1162
1163             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1164             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1165             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1166             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1167             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1168             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1169             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1170             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1171             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1172
1173             rinvsq00         = gmx_mm_inv_ps(rsq00);
1174             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1175             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1176             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1177             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1178             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1179             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1180             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1181             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1182             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1183
1184             fjx0             = _mm_setzero_ps();
1185             fjy0             = _mm_setzero_ps();
1186             fjz0             = _mm_setzero_ps();
1187             fjx1             = _mm_setzero_ps();
1188             fjy1             = _mm_setzero_ps();
1189             fjz1             = _mm_setzero_ps();
1190             fjx2             = _mm_setzero_ps();
1191             fjy2             = _mm_setzero_ps();
1192             fjz2             = _mm_setzero_ps();
1193             fjx3             = _mm_setzero_ps();
1194             fjy3             = _mm_setzero_ps();
1195             fjz3             = _mm_setzero_ps();
1196
1197             /**************************
1198              * CALCULATE INTERACTIONS *
1199              **************************/
1200
1201             /* LENNARD-JONES DISPERSION/REPULSION */
1202
1203             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1204             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1205
1206             fscal            = fvdw;
1207
1208              /* Update vectorial force */
1209             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1210             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1211             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1212
1213             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1214             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1215             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1216
1217             /**************************
1218              * CALCULATE INTERACTIONS *
1219              **************************/
1220
1221             /* COULOMB ELECTROSTATICS */
1222             velec            = _mm_mul_ps(qq11,rinv11);
1223             felec            = _mm_mul_ps(velec,rinvsq11);
1224
1225             fscal            = felec;
1226
1227              /* Update vectorial force */
1228             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1229             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1230             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1231
1232             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1233             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1234             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1235
1236             /**************************
1237              * CALCULATE INTERACTIONS *
1238              **************************/
1239
1240             /* COULOMB ELECTROSTATICS */
1241             velec            = _mm_mul_ps(qq12,rinv12);
1242             felec            = _mm_mul_ps(velec,rinvsq12);
1243
1244             fscal            = felec;
1245
1246              /* Update vectorial force */
1247             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1248             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1249             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1250
1251             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1252             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1253             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1254
1255             /**************************
1256              * CALCULATE INTERACTIONS *
1257              **************************/
1258
1259             /* COULOMB ELECTROSTATICS */
1260             velec            = _mm_mul_ps(qq13,rinv13);
1261             felec            = _mm_mul_ps(velec,rinvsq13);
1262
1263             fscal            = felec;
1264
1265              /* Update vectorial force */
1266             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1267             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1268             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1269
1270             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1271             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1272             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1273
1274             /**************************
1275              * CALCULATE INTERACTIONS *
1276              **************************/
1277
1278             /* COULOMB ELECTROSTATICS */
1279             velec            = _mm_mul_ps(qq21,rinv21);
1280             felec            = _mm_mul_ps(velec,rinvsq21);
1281
1282             fscal            = felec;
1283
1284              /* Update vectorial force */
1285             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1286             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1287             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1288
1289             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1290             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1291             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1292
1293             /**************************
1294              * CALCULATE INTERACTIONS *
1295              **************************/
1296
1297             /* COULOMB ELECTROSTATICS */
1298             velec            = _mm_mul_ps(qq22,rinv22);
1299             felec            = _mm_mul_ps(velec,rinvsq22);
1300
1301             fscal            = felec;
1302
1303              /* Update vectorial force */
1304             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1305             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1306             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1307
1308             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1309             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1310             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1311
1312             /**************************
1313              * CALCULATE INTERACTIONS *
1314              **************************/
1315
1316             /* COULOMB ELECTROSTATICS */
1317             velec            = _mm_mul_ps(qq23,rinv23);
1318             felec            = _mm_mul_ps(velec,rinvsq23);
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             /* COULOMB ELECTROSTATICS */
1336             velec            = _mm_mul_ps(qq31,rinv31);
1337             felec            = _mm_mul_ps(velec,rinvsq31);
1338
1339             fscal            = felec;
1340
1341              /* Update vectorial force */
1342             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1343             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1344             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1345
1346             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1347             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1348             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1349
1350             /**************************
1351              * CALCULATE INTERACTIONS *
1352              **************************/
1353
1354             /* COULOMB ELECTROSTATICS */
1355             velec            = _mm_mul_ps(qq32,rinv32);
1356             felec            = _mm_mul_ps(velec,rinvsq32);
1357
1358             fscal            = felec;
1359
1360              /* Update vectorial force */
1361             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1362             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1363             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1364
1365             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1366             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1367             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1368
1369             /**************************
1370              * CALCULATE INTERACTIONS *
1371              **************************/
1372
1373             /* COULOMB ELECTROSTATICS */
1374             velec            = _mm_mul_ps(qq33,rinv33);
1375             felec            = _mm_mul_ps(velec,rinvsq33);
1376
1377             fscal            = felec;
1378
1379              /* Update vectorial force */
1380             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1381             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1382             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1383
1384             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1385             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1386             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1387
1388             fjptrA             = f+j_coord_offsetA;
1389             fjptrB             = f+j_coord_offsetB;
1390             fjptrC             = f+j_coord_offsetC;
1391             fjptrD             = f+j_coord_offsetD;
1392
1393             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1394                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1395                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1396
1397             /* Inner loop uses 303 flops */
1398         }
1399
1400         if(jidx<j_index_end)
1401         {
1402
1403             /* Get j neighbor index, and coordinate index */
1404             jnrlistA         = jjnr[jidx];
1405             jnrlistB         = jjnr[jidx+1];
1406             jnrlistC         = jjnr[jidx+2];
1407             jnrlistD         = jjnr[jidx+3];
1408             /* Sign of each element will be negative for non-real atoms.
1409              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1410              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1411              */
1412             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1413             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1414             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1415             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1416             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1417             j_coord_offsetA  = DIM*jnrA;
1418             j_coord_offsetB  = DIM*jnrB;
1419             j_coord_offsetC  = DIM*jnrC;
1420             j_coord_offsetD  = DIM*jnrD;
1421
1422             /* load j atom coordinates */
1423             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1424                                               x+j_coord_offsetC,x+j_coord_offsetD,
1425                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1426                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1427
1428             /* Calculate displacement vector */
1429             dx00             = _mm_sub_ps(ix0,jx0);
1430             dy00             = _mm_sub_ps(iy0,jy0);
1431             dz00             = _mm_sub_ps(iz0,jz0);
1432             dx11             = _mm_sub_ps(ix1,jx1);
1433             dy11             = _mm_sub_ps(iy1,jy1);
1434             dz11             = _mm_sub_ps(iz1,jz1);
1435             dx12             = _mm_sub_ps(ix1,jx2);
1436             dy12             = _mm_sub_ps(iy1,jy2);
1437             dz12             = _mm_sub_ps(iz1,jz2);
1438             dx13             = _mm_sub_ps(ix1,jx3);
1439             dy13             = _mm_sub_ps(iy1,jy3);
1440             dz13             = _mm_sub_ps(iz1,jz3);
1441             dx21             = _mm_sub_ps(ix2,jx1);
1442             dy21             = _mm_sub_ps(iy2,jy1);
1443             dz21             = _mm_sub_ps(iz2,jz1);
1444             dx22             = _mm_sub_ps(ix2,jx2);
1445             dy22             = _mm_sub_ps(iy2,jy2);
1446             dz22             = _mm_sub_ps(iz2,jz2);
1447             dx23             = _mm_sub_ps(ix2,jx3);
1448             dy23             = _mm_sub_ps(iy2,jy3);
1449             dz23             = _mm_sub_ps(iz2,jz3);
1450             dx31             = _mm_sub_ps(ix3,jx1);
1451             dy31             = _mm_sub_ps(iy3,jy1);
1452             dz31             = _mm_sub_ps(iz3,jz1);
1453             dx32             = _mm_sub_ps(ix3,jx2);
1454             dy32             = _mm_sub_ps(iy3,jy2);
1455             dz32             = _mm_sub_ps(iz3,jz2);
1456             dx33             = _mm_sub_ps(ix3,jx3);
1457             dy33             = _mm_sub_ps(iy3,jy3);
1458             dz33             = _mm_sub_ps(iz3,jz3);
1459
1460             /* Calculate squared distance and things based on it */
1461             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1462             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1463             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1464             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1465             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1466             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1467             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1468             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1469             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1470             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1471
1472             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1473             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1474             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1475             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1476             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1477             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1478             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1479             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1480             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1481
1482             rinvsq00         = gmx_mm_inv_ps(rsq00);
1483             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1484             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1485             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1486             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1487             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1488             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1489             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1490             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1491             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1492
1493             fjx0             = _mm_setzero_ps();
1494             fjy0             = _mm_setzero_ps();
1495             fjz0             = _mm_setzero_ps();
1496             fjx1             = _mm_setzero_ps();
1497             fjy1             = _mm_setzero_ps();
1498             fjz1             = _mm_setzero_ps();
1499             fjx2             = _mm_setzero_ps();
1500             fjy2             = _mm_setzero_ps();
1501             fjz2             = _mm_setzero_ps();
1502             fjx3             = _mm_setzero_ps();
1503             fjy3             = _mm_setzero_ps();
1504             fjz3             = _mm_setzero_ps();
1505
1506             /**************************
1507              * CALCULATE INTERACTIONS *
1508              **************************/
1509
1510             /* LENNARD-JONES DISPERSION/REPULSION */
1511
1512             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1513             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1514
1515             fscal            = fvdw;
1516
1517             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1518
1519              /* Update vectorial force */
1520             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1521             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1522             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1523
1524             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1525             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1526             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1527
1528             /**************************
1529              * CALCULATE INTERACTIONS *
1530              **************************/
1531
1532             /* COULOMB ELECTROSTATICS */
1533             velec            = _mm_mul_ps(qq11,rinv11);
1534             felec            = _mm_mul_ps(velec,rinvsq11);
1535
1536             fscal            = felec;
1537
1538             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1539
1540              /* Update vectorial force */
1541             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1542             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1543             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1544
1545             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1546             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1547             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1548
1549             /**************************
1550              * CALCULATE INTERACTIONS *
1551              **************************/
1552
1553             /* COULOMB ELECTROSTATICS */
1554             velec            = _mm_mul_ps(qq12,rinv12);
1555             felec            = _mm_mul_ps(velec,rinvsq12);
1556
1557             fscal            = felec;
1558
1559             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1560
1561              /* Update vectorial force */
1562             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1563             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1564             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1565
1566             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1567             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1568             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1569
1570             /**************************
1571              * CALCULATE INTERACTIONS *
1572              **************************/
1573
1574             /* COULOMB ELECTROSTATICS */
1575             velec            = _mm_mul_ps(qq13,rinv13);
1576             felec            = _mm_mul_ps(velec,rinvsq13);
1577
1578             fscal            = felec;
1579
1580             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1581
1582              /* Update vectorial force */
1583             fix1             = _mm_macc_ps(dx13,fscal,fix1);
1584             fiy1             = _mm_macc_ps(dy13,fscal,fiy1);
1585             fiz1             = _mm_macc_ps(dz13,fscal,fiz1);
1586
1587             fjx3             = _mm_macc_ps(dx13,fscal,fjx3);
1588             fjy3             = _mm_macc_ps(dy13,fscal,fjy3);
1589             fjz3             = _mm_macc_ps(dz13,fscal,fjz3);
1590
1591             /**************************
1592              * CALCULATE INTERACTIONS *
1593              **************************/
1594
1595             /* COULOMB ELECTROSTATICS */
1596             velec            = _mm_mul_ps(qq21,rinv21);
1597             felec            = _mm_mul_ps(velec,rinvsq21);
1598
1599             fscal            = felec;
1600
1601             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1602
1603              /* Update vectorial force */
1604             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1605             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1606             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1607
1608             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1609             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1610             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             /* COULOMB ELECTROSTATICS */
1617             velec            = _mm_mul_ps(qq22,rinv22);
1618             felec            = _mm_mul_ps(velec,rinvsq22);
1619
1620             fscal            = felec;
1621
1622             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1623
1624              /* Update vectorial force */
1625             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1626             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1627             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1628
1629             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1630             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1631             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1632
1633             /**************************
1634              * CALCULATE INTERACTIONS *
1635              **************************/
1636
1637             /* COULOMB ELECTROSTATICS */
1638             velec            = _mm_mul_ps(qq23,rinv23);
1639             felec            = _mm_mul_ps(velec,rinvsq23);
1640
1641             fscal            = felec;
1642
1643             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1644
1645              /* Update vectorial force */
1646             fix2             = _mm_macc_ps(dx23,fscal,fix2);
1647             fiy2             = _mm_macc_ps(dy23,fscal,fiy2);
1648             fiz2             = _mm_macc_ps(dz23,fscal,fiz2);
1649
1650             fjx3             = _mm_macc_ps(dx23,fscal,fjx3);
1651             fjy3             = _mm_macc_ps(dy23,fscal,fjy3);
1652             fjz3             = _mm_macc_ps(dz23,fscal,fjz3);
1653
1654             /**************************
1655              * CALCULATE INTERACTIONS *
1656              **************************/
1657
1658             /* COULOMB ELECTROSTATICS */
1659             velec            = _mm_mul_ps(qq31,rinv31);
1660             felec            = _mm_mul_ps(velec,rinvsq31);
1661
1662             fscal            = felec;
1663
1664             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1665
1666              /* Update vectorial force */
1667             fix3             = _mm_macc_ps(dx31,fscal,fix3);
1668             fiy3             = _mm_macc_ps(dy31,fscal,fiy3);
1669             fiz3             = _mm_macc_ps(dz31,fscal,fiz3);
1670
1671             fjx1             = _mm_macc_ps(dx31,fscal,fjx1);
1672             fjy1             = _mm_macc_ps(dy31,fscal,fjy1);
1673             fjz1             = _mm_macc_ps(dz31,fscal,fjz1);
1674
1675             /**************************
1676              * CALCULATE INTERACTIONS *
1677              **************************/
1678
1679             /* COULOMB ELECTROSTATICS */
1680             velec            = _mm_mul_ps(qq32,rinv32);
1681             felec            = _mm_mul_ps(velec,rinvsq32);
1682
1683             fscal            = felec;
1684
1685             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1686
1687              /* Update vectorial force */
1688             fix3             = _mm_macc_ps(dx32,fscal,fix3);
1689             fiy3             = _mm_macc_ps(dy32,fscal,fiy3);
1690             fiz3             = _mm_macc_ps(dz32,fscal,fiz3);
1691
1692             fjx2             = _mm_macc_ps(dx32,fscal,fjx2);
1693             fjy2             = _mm_macc_ps(dy32,fscal,fjy2);
1694             fjz2             = _mm_macc_ps(dz32,fscal,fjz2);
1695
1696             /**************************
1697              * CALCULATE INTERACTIONS *
1698              **************************/
1699
1700             /* COULOMB ELECTROSTATICS */
1701             velec            = _mm_mul_ps(qq33,rinv33);
1702             felec            = _mm_mul_ps(velec,rinvsq33);
1703
1704             fscal            = felec;
1705
1706             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1707
1708              /* Update vectorial force */
1709             fix3             = _mm_macc_ps(dx33,fscal,fix3);
1710             fiy3             = _mm_macc_ps(dy33,fscal,fiy3);
1711             fiz3             = _mm_macc_ps(dz33,fscal,fiz3);
1712
1713             fjx3             = _mm_macc_ps(dx33,fscal,fjx3);
1714             fjy3             = _mm_macc_ps(dy33,fscal,fjy3);
1715             fjz3             = _mm_macc_ps(dz33,fscal,fjz3);
1716
1717             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1718             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1719             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1720             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1721
1722             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1723                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1724                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1725
1726             /* Inner loop uses 303 flops */
1727         }
1728
1729         /* End of innermost loop */
1730
1731         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1732                                               f+i_coord_offset,fshift+i_shift_offset);
1733
1734         /* Increment number of inner iterations */
1735         inneriter                  += j_index_end - j_index_start;
1736
1737         /* Outer loop uses 24 flops */
1738     }
1739
1740     /* Increment number of outer iterations */
1741     outeriter        += nri;
1742
1743     /* Update outer/inner flops */
1744
1745     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
1746 }