src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRF_VdwCSTab_GeomW3W3_avx_128_fma_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_avx_128_fma_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  91     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  93     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     int              nvdwtype;
 106     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 107     int              *vdwtype;
 108     real             *vdwparam;
 109     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 110     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 111     __m128i          vfitab;
 112     __m128i          ifour       = _mm_set1_epi32(4);
 113     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 114     real             *vftab;
 115     __m128           dummy_mask,cutoff_mask;
 116     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 117     __m128           one     = _mm_set1_ps(1.0);
 118     __m128           two     = _mm_set1_ps(2.0);
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = _mm_set1_ps(fr->ic->epsfac);
 131     charge           = mdatoms->chargeA;
 132     krf              = _mm_set1_ps(fr->ic->k_rf);
 133     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 134     crf              = _mm_set1_ps(fr->ic->c_rf);
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     vftab            = kernel_data->table_vdw->data;
 140     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 141
 142     /* Setup water-specific parameters */
 143     inr              = nlist->iinr[0];
 144     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+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     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 148
 149     jq0              = _mm_set1_ps(charge[inr+0]);
 150     jq1              = _mm_set1_ps(charge[inr+1]);
 151     jq2              = _mm_set1_ps(charge[inr+2]);
 152     vdwjidx0A        = 2*vdwtype[inr+0];
 153     qq00             = _mm_mul_ps(iq0,jq0);
 154     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq01             = _mm_mul_ps(iq0,jq1);
 157     qq02             = _mm_mul_ps(iq0,jq2);
 158     qq10             = _mm_mul_ps(iq1,jq0);
 159     qq11             = _mm_mul_ps(iq1,jq1);
 160     qq12             = _mm_mul_ps(iq1,jq2);
 161     qq20             = _mm_mul_ps(iq2,jq0);
 162     qq21             = _mm_mul_ps(iq2,jq1);
 163     qq22             = _mm_mul_ps(iq2,jq2);
 164
 165     /* Avoid stupid compiler warnings */
 166     jnrA = jnrB = jnrC = jnrD = 0;
 167     j_coord_offsetA = 0;
 168     j_coord_offsetB = 0;
 169     j_coord_offsetC = 0;
 170     j_coord_offsetD = 0;
 171
 172     outeriter        = 0;
 173     inneriter        = 0;
 174
 175     for(iidx=0;iidx<4*DIM;iidx++)
 176     {
 177         scratch[iidx] = 0.0;
 178     }
 179
 180     /* Start outer loop over neighborlists */
 181     for(iidx=0; iidx<nri; iidx++)
 182     {
 183         /* Load shift vector for this list */
 184         i_shift_offset   = DIM*shiftidx[iidx];
 185
 186         /* Load limits for loop over neighbors */
 187         j_index_start    = jindex[iidx];
 188         j_index_end      = jindex[iidx+1];
 189
 190         /* Get outer coordinate index */
 191         inr              = iinr[iidx];
 192         i_coord_offset   = DIM*inr;
 193
 194         /* Load i particle coords and add shift vector */
 195         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 196                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 197
 198         fix0             = _mm_setzero_ps();
 199         fiy0             = _mm_setzero_ps();
 200         fiz0             = _mm_setzero_ps();
 201         fix1             = _mm_setzero_ps();
 202         fiy1             = _mm_setzero_ps();
 203         fiz1             = _mm_setzero_ps();
 204         fix2             = _mm_setzero_ps();
 205         fiy2             = _mm_setzero_ps();
 206         fiz2             = _mm_setzero_ps();
 207
 208         /* Reset potential sums */
 209         velecsum         = _mm_setzero_ps();
 210         vvdwsum          = _mm_setzero_ps();
 211
 212         /* Start inner kernel loop */
 213         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 214         {
 215
 216             /* Get j neighbor index, and coordinate index */
 217             jnrA             = jjnr[jidx];
 218             jnrB             = jjnr[jidx+1];
 219             jnrC             = jjnr[jidx+2];
 220             jnrD             = jjnr[jidx+3];
 221             j_coord_offsetA  = DIM*jnrA;
 222             j_coord_offsetB  = DIM*jnrB;
 223             j_coord_offsetC  = DIM*jnrC;
 224             j_coord_offsetD  = DIM*jnrD;
 225
 226             /* load j atom coordinates */
 227             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 228                                               x+j_coord_offsetC,x+j_coord_offsetD,
 229                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 230
 231             /* Calculate displacement vector */
 232             dx00             = _mm_sub_ps(ix0,jx0);
 233             dy00             = _mm_sub_ps(iy0,jy0);
 234             dz00             = _mm_sub_ps(iz0,jz0);
 235             dx01             = _mm_sub_ps(ix0,jx1);
 236             dy01             = _mm_sub_ps(iy0,jy1);
 237             dz01             = _mm_sub_ps(iz0,jz1);
 238             dx02             = _mm_sub_ps(ix0,jx2);
 239             dy02             = _mm_sub_ps(iy0,jy2);
 240             dz02             = _mm_sub_ps(iz0,jz2);
 241             dx10             = _mm_sub_ps(ix1,jx0);
 242             dy10             = _mm_sub_ps(iy1,jy0);
 243             dz10             = _mm_sub_ps(iz1,jz0);
 244             dx11             = _mm_sub_ps(ix1,jx1);
 245             dy11             = _mm_sub_ps(iy1,jy1);
 246             dz11             = _mm_sub_ps(iz1,jz1);
 247             dx12             = _mm_sub_ps(ix1,jx2);
 248             dy12             = _mm_sub_ps(iy1,jy2);
 249             dz12             = _mm_sub_ps(iz1,jz2);
 250             dx20             = _mm_sub_ps(ix2,jx0);
 251             dy20             = _mm_sub_ps(iy2,jy0);
 252             dz20             = _mm_sub_ps(iz2,jz0);
 253             dx21             = _mm_sub_ps(ix2,jx1);
 254             dy21             = _mm_sub_ps(iy2,jy1);
 255             dz21             = _mm_sub_ps(iz2,jz1);
 256             dx22             = _mm_sub_ps(ix2,jx2);
 257             dy22             = _mm_sub_ps(iy2,jy2);
 258             dz22             = _mm_sub_ps(iz2,jz2);
 259
 260             /* Calculate squared distance and things based on it */
 261             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 262             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 263             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 264             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 265             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 266             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 267             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 268             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 269             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 270
 271             rinv00           = avx128fma_invsqrt_f(rsq00);
 272             rinv01           = avx128fma_invsqrt_f(rsq01);
 273             rinv02           = avx128fma_invsqrt_f(rsq02);
 274             rinv10           = avx128fma_invsqrt_f(rsq10);
 275             rinv11           = avx128fma_invsqrt_f(rsq11);
 276             rinv12           = avx128fma_invsqrt_f(rsq12);
 277             rinv20           = avx128fma_invsqrt_f(rsq20);
 278             rinv21           = avx128fma_invsqrt_f(rsq21);
 279             rinv22           = avx128fma_invsqrt_f(rsq22);
 280
 281             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 282             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 283             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 284             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 285             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 286             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 287             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 288             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 289             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 290
 291             fjx0             = _mm_setzero_ps();
 292             fjy0             = _mm_setzero_ps();
 293             fjz0             = _mm_setzero_ps();
 294             fjx1             = _mm_setzero_ps();
 295             fjy1             = _mm_setzero_ps();
 296             fjz1             = _mm_setzero_ps();
 297             fjx2             = _mm_setzero_ps();
 298             fjy2             = _mm_setzero_ps();
 299             fjz2             = _mm_setzero_ps();
 300
 301             /**************************
 302              * CALCULATE INTERACTIONS *
 303              **************************/
 304
 305             r00              = _mm_mul_ps(rsq00,rinv00);
 306
 307             /* Calculate table index by multiplying r with table scale and truncate to integer */
 308             rt               = _mm_mul_ps(r00,vftabscale);
 309             vfitab           = _mm_cvttps_epi32(rt);
 310 #ifdef __XOP__
 311             vfeps            = _mm_frcz_ps(rt);
 312 #else
 313             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 314 #endif
 315             twovfeps         = _mm_add_ps(vfeps,vfeps);
 316             vfitab           = _mm_slli_epi32(vfitab,3);
 317
 318             /* REACTION-FIELD ELECTROSTATICS */
 319             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 320             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 321
 322             /* CUBIC SPLINE TABLE DISPERSION */
 323             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 324             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 325             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 326             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 327             _MM_TRANSPOSE4_PS(Y,F,G,H);
 328             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 329             VV               = _mm_macc_ps(vfeps,Fp,Y);
 330             vvdw6            = _mm_mul_ps(c6_00,VV);
 331             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 332             fvdw6            = _mm_mul_ps(c6_00,FF);
 333
 334             /* CUBIC SPLINE TABLE REPULSION */
 335             vfitab           = _mm_add_epi32(vfitab,ifour);
 336             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 337             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 338             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 339             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 340             _MM_TRANSPOSE4_PS(Y,F,G,H);
 341             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 342             VV               = _mm_macc_ps(vfeps,Fp,Y);
 343             vvdw12           = _mm_mul_ps(c12_00,VV);
 344             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 345             fvdw12           = _mm_mul_ps(c12_00,FF);
 346             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 347             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velecsum         = _mm_add_ps(velecsum,velec);
 351             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 352
 353             fscal            = _mm_add_ps(felec,fvdw);
 354
 355              /* Update vectorial force */
 356             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 357             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 358             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 359
 360             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 361             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 362             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 363
 364             /**************************
 365              * CALCULATE INTERACTIONS *
 366              **************************/
 367
 368             /* REACTION-FIELD ELECTROSTATICS */
 369             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 370             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 371
 372             /* Update potential sum for this i atom from the interaction with this j atom. */
 373             velecsum         = _mm_add_ps(velecsum,velec);
 374
 375             fscal            = felec;
 376
 377              /* Update vectorial force */
 378             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 379             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 380             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 381
 382             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 383             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 384             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             /* REACTION-FIELD ELECTROSTATICS */
 391             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 392             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 393
 394             /* Update potential sum for this i atom from the interaction with this j atom. */
 395             velecsum         = _mm_add_ps(velecsum,velec);
 396
 397             fscal            = felec;
 398
 399              /* Update vectorial force */
 400             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 401             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 402             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 403
 404             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 405             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 406             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 407
 408             /**************************
 409              * CALCULATE INTERACTIONS *
 410              **************************/
 411
 412             /* REACTION-FIELD ELECTROSTATICS */
 413             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 414             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velecsum         = _mm_add_ps(velecsum,velec);
 418
 419             fscal            = felec;
 420
 421              /* Update vectorial force */
 422             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 423             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 424             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 425
 426             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 427             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 428             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 429
 430             /**************************
 431              * CALCULATE INTERACTIONS *
 432              **************************/
 433
 434             /* REACTION-FIELD ELECTROSTATICS */
 435             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 436             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 437
 438             /* Update potential sum for this i atom from the interaction with this j atom. */
 439             velecsum         = _mm_add_ps(velecsum,velec);
 440
 441             fscal            = felec;
 442
 443              /* Update vectorial force */
 444             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 445             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 446             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 447
 448             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 449             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 450             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 451
 452             /**************************
 453              * CALCULATE INTERACTIONS *
 454              **************************/
 455
 456             /* REACTION-FIELD ELECTROSTATICS */
 457             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 458             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 459
 460             /* Update potential sum for this i atom from the interaction with this j atom. */
 461             velecsum         = _mm_add_ps(velecsum,velec);
 462
 463             fscal            = felec;
 464
 465              /* Update vectorial force */
 466             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 467             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 468             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 469
 470             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 471             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 472             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 473
 474             /**************************
 475              * CALCULATE INTERACTIONS *
 476              **************************/
 477
 478             /* REACTION-FIELD ELECTROSTATICS */
 479             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 480             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 481
 482             /* Update potential sum for this i atom from the interaction with this j atom. */
 483             velecsum         = _mm_add_ps(velecsum,velec);
 484
 485             fscal            = felec;
 486
 487              /* Update vectorial force */
 488             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 489             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 490             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 491
 492             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 493             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 494             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             /* REACTION-FIELD ELECTROSTATICS */
 501             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 502             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 503
 504             /* Update potential sum for this i atom from the interaction with this j atom. */
 505             velecsum         = _mm_add_ps(velecsum,velec);
 506
 507             fscal            = felec;
 508
 509              /* Update vectorial force */
 510             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 511             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 512             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 513
 514             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 515             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 516             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 517
 518             /**************************
 519              * CALCULATE INTERACTIONS *
 520              **************************/
 521
 522             /* REACTION-FIELD ELECTROSTATICS */
 523             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 524             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 525
 526             /* Update potential sum for this i atom from the interaction with this j atom. */
 527             velecsum         = _mm_add_ps(velecsum,velec);
 528
 529             fscal            = felec;
 530
 531              /* Update vectorial force */
 532             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 533             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 534             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 535
 536             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 537             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 538             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 539
 540             fjptrA             = f+j_coord_offsetA;
 541             fjptrB             = f+j_coord_offsetB;
 542             fjptrC             = f+j_coord_offsetC;
 543             fjptrD             = f+j_coord_offsetD;
 544
 545             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 546                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 547
 548             /* Inner loop uses 350 flops */
 549         }
 550
 551         if(jidx<j_index_end)
 552         {
 553
 554             /* Get j neighbor index, and coordinate index */
 555             jnrlistA         = jjnr[jidx];
 556             jnrlistB         = jjnr[jidx+1];
 557             jnrlistC         = jjnr[jidx+2];
 558             jnrlistD         = jjnr[jidx+3];
 559             /* Sign of each element will be negative for non-real atoms.
 560              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 561              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 562              */
 563             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 564             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 565             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 566             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 567             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 568             j_coord_offsetA  = DIM*jnrA;
 569             j_coord_offsetB  = DIM*jnrB;
 570             j_coord_offsetC  = DIM*jnrC;
 571             j_coord_offsetD  = DIM*jnrD;
 572
 573             /* load j atom coordinates */
 574             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 575                                               x+j_coord_offsetC,x+j_coord_offsetD,
 576                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 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             dx01             = _mm_sub_ps(ix0,jx1);
 583             dy01             = _mm_sub_ps(iy0,jy1);
 584             dz01             = _mm_sub_ps(iz0,jz1);
 585             dx02             = _mm_sub_ps(ix0,jx2);
 586             dy02             = _mm_sub_ps(iy0,jy2);
 587             dz02             = _mm_sub_ps(iz0,jz2);
 588             dx10             = _mm_sub_ps(ix1,jx0);
 589             dy10             = _mm_sub_ps(iy1,jy0);
 590             dz10             = _mm_sub_ps(iz1,jz0);
 591             dx11             = _mm_sub_ps(ix1,jx1);
 592             dy11             = _mm_sub_ps(iy1,jy1);
 593             dz11             = _mm_sub_ps(iz1,jz1);
 594             dx12             = _mm_sub_ps(ix1,jx2);
 595             dy12             = _mm_sub_ps(iy1,jy2);
 596             dz12             = _mm_sub_ps(iz1,jz2);
 597             dx20             = _mm_sub_ps(ix2,jx0);
 598             dy20             = _mm_sub_ps(iy2,jy0);
 599             dz20             = _mm_sub_ps(iz2,jz0);
 600             dx21             = _mm_sub_ps(ix2,jx1);
 601             dy21             = _mm_sub_ps(iy2,jy1);
 602             dz21             = _mm_sub_ps(iz2,jz1);
 603             dx22             = _mm_sub_ps(ix2,jx2);
 604             dy22             = _mm_sub_ps(iy2,jy2);
 605             dz22             = _mm_sub_ps(iz2,jz2);
 606
 607             /* Calculate squared distance and things based on it */
 608             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 609             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 610             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 611             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 612             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 613             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 614             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 615             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 616             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 617
 618             rinv00           = avx128fma_invsqrt_f(rsq00);
 619             rinv01           = avx128fma_invsqrt_f(rsq01);
 620             rinv02           = avx128fma_invsqrt_f(rsq02);
 621             rinv10           = avx128fma_invsqrt_f(rsq10);
 622             rinv11           = avx128fma_invsqrt_f(rsq11);
 623             rinv12           = avx128fma_invsqrt_f(rsq12);
 624             rinv20           = avx128fma_invsqrt_f(rsq20);
 625             rinv21           = avx128fma_invsqrt_f(rsq21);
 626             rinv22           = avx128fma_invsqrt_f(rsq22);
 627
 628             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 629             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 630             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 631             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 632             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 633             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 634             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 635             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 636             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 637
 638             fjx0             = _mm_setzero_ps();
 639             fjy0             = _mm_setzero_ps();
 640             fjz0             = _mm_setzero_ps();
 641             fjx1             = _mm_setzero_ps();
 642             fjy1             = _mm_setzero_ps();
 643             fjz1             = _mm_setzero_ps();
 644             fjx2             = _mm_setzero_ps();
 645             fjy2             = _mm_setzero_ps();
 646             fjz2             = _mm_setzero_ps();
 647
 648             /**************************
 649              * CALCULATE INTERACTIONS *
 650              **************************/
 651
 652             r00              = _mm_mul_ps(rsq00,rinv00);
 653             r00              = _mm_andnot_ps(dummy_mask,r00);
 654
 655             /* Calculate table index by multiplying r with table scale and truncate to integer */
 656             rt               = _mm_mul_ps(r00,vftabscale);
 657             vfitab           = _mm_cvttps_epi32(rt);
 658 #ifdef __XOP__
 659             vfeps            = _mm_frcz_ps(rt);
 660 #else
 661             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 662 #endif
 663             twovfeps         = _mm_add_ps(vfeps,vfeps);
 664             vfitab           = _mm_slli_epi32(vfitab,3);
 665
 666             /* REACTION-FIELD ELECTROSTATICS */
 667             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 668             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 669
 670             /* CUBIC SPLINE TABLE DISPERSION */
 671             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 672             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 673             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 674             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 675             _MM_TRANSPOSE4_PS(Y,F,G,H);
 676             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 677             VV               = _mm_macc_ps(vfeps,Fp,Y);
 678             vvdw6            = _mm_mul_ps(c6_00,VV);
 679             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 680             fvdw6            = _mm_mul_ps(c6_00,FF);
 681
 682             /* CUBIC SPLINE TABLE REPULSION */
 683             vfitab           = _mm_add_epi32(vfitab,ifour);
 684             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 685             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 686             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 687             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 688             _MM_TRANSPOSE4_PS(Y,F,G,H);
 689             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 690             VV               = _mm_macc_ps(vfeps,Fp,Y);
 691             vvdw12           = _mm_mul_ps(c12_00,VV);
 692             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 693             fvdw12           = _mm_mul_ps(c12_00,FF);
 694             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 695             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 696
 697             /* Update potential sum for this i atom from the interaction with this j atom. */
 698             velec            = _mm_andnot_ps(dummy_mask,velec);
 699             velecsum         = _mm_add_ps(velecsum,velec);
 700             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 701             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 702
 703             fscal            = _mm_add_ps(felec,fvdw);
 704
 705             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 706
 707              /* Update vectorial force */
 708             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 709             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 710             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 711
 712             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 713             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 714             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 715
 716             /**************************
 717              * CALCULATE INTERACTIONS *
 718              **************************/
 719
 720             /* REACTION-FIELD ELECTROSTATICS */
 721             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 722             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 723
 724             /* Update potential sum for this i atom from the interaction with this j atom. */
 725             velec            = _mm_andnot_ps(dummy_mask,velec);
 726             velecsum         = _mm_add_ps(velecsum,velec);
 727
 728             fscal            = felec;
 729
 730             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 731
 732              /* Update vectorial force */
 733             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 734             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 735             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 736
 737             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 738             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 739             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 740
 741             /**************************
 742              * CALCULATE INTERACTIONS *
 743              **************************/
 744
 745             /* REACTION-FIELD ELECTROSTATICS */
 746             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 747             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 748
 749             /* Update potential sum for this i atom from the interaction with this j atom. */
 750             velec            = _mm_andnot_ps(dummy_mask,velec);
 751             velecsum         = _mm_add_ps(velecsum,velec);
 752
 753             fscal            = felec;
 754
 755             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 756
 757              /* Update vectorial force */
 758             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 759             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 760             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 761
 762             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 763             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 764             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 765
 766             /**************************
 767              * CALCULATE INTERACTIONS *
 768              **************************/
 769
 770             /* REACTION-FIELD ELECTROSTATICS */
 771             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 772             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 773
 774             /* Update potential sum for this i atom from the interaction with this j atom. */
 775             velec            = _mm_andnot_ps(dummy_mask,velec);
 776             velecsum         = _mm_add_ps(velecsum,velec);
 777
 778             fscal            = felec;
 779
 780             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 781
 782              /* Update vectorial force */
 783             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 784             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 785             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 786
 787             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 788             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 789             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 790
 791             /**************************
 792              * CALCULATE INTERACTIONS *
 793              **************************/
 794
 795             /* REACTION-FIELD ELECTROSTATICS */
 796             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 797             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 798
 799             /* Update potential sum for this i atom from the interaction with this j atom. */
 800             velec            = _mm_andnot_ps(dummy_mask,velec);
 801             velecsum         = _mm_add_ps(velecsum,velec);
 802
 803             fscal            = felec;
 804
 805             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 806
 807              /* Update vectorial force */
 808             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 809             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 810             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 811
 812             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 813             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 814             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 815
 816             /**************************
 817              * CALCULATE INTERACTIONS *
 818              **************************/
 819
 820             /* REACTION-FIELD ELECTROSTATICS */
 821             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 822             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 823
 824             /* Update potential sum for this i atom from the interaction with this j atom. */
 825             velec            = _mm_andnot_ps(dummy_mask,velec);
 826             velecsum         = _mm_add_ps(velecsum,velec);
 827
 828             fscal            = felec;
 829
 830             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 831
 832              /* Update vectorial force */
 833             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 834             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 835             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 836
 837             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 838             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 839             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 840
 841             /**************************
 842              * CALCULATE INTERACTIONS *
 843              **************************/
 844
 845             /* REACTION-FIELD ELECTROSTATICS */
 846             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 847             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 848
 849             /* Update potential sum for this i atom from the interaction with this j atom. */
 850             velec            = _mm_andnot_ps(dummy_mask,velec);
 851             velecsum         = _mm_add_ps(velecsum,velec);
 852
 853             fscal            = felec;
 854
 855             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 856
 857              /* Update vectorial force */
 858             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 859             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 860             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 861
 862             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 863             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 864             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 865
 866             /**************************
 867              * CALCULATE INTERACTIONS *
 868              **************************/
 869
 870             /* REACTION-FIELD ELECTROSTATICS */
 871             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 872             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 873
 874             /* Update potential sum for this i atom from the interaction with this j atom. */
 875             velec            = _mm_andnot_ps(dummy_mask,velec);
 876             velecsum         = _mm_add_ps(velecsum,velec);
 877
 878             fscal            = felec;
 879
 880             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 881
 882              /* Update vectorial force */
 883             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 884             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 885             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 886
 887             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 888             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 889             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 890
 891             /**************************
 892              * CALCULATE INTERACTIONS *
 893              **************************/
 894
 895             /* REACTION-FIELD ELECTROSTATICS */
 896             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 897             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 898
 899             /* Update potential sum for this i atom from the interaction with this j atom. */
 900             velec            = _mm_andnot_ps(dummy_mask,velec);
 901             velecsum         = _mm_add_ps(velecsum,velec);
 902
 903             fscal            = felec;
 904
 905             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 906
 907              /* Update vectorial force */
 908             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 909             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 910             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 911
 912             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 913             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 914             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 915
 916             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 917             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 918             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 919             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 920
 921             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 922                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 923
 924             /* Inner loop uses 351 flops */
 925         }
 926
 927         /* End of innermost loop */
 928
 929         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 930                                               f+i_coord_offset,fshift+i_shift_offset);
 931
 932         ggid                        = gid[iidx];
 933         /* Update potential energies */
 934         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 935         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 936
 937         /* Increment number of inner iterations */
 938         inneriter                  += j_index_end - j_index_start;
 939
 940         /* Outer loop uses 20 flops */
 941     }
 942
 943     /* Increment number of outer iterations */
 944     outeriter        += nri;
 945
 946     /* Update outer/inner flops */
 947
 948     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*351);
 949 }
 950 /*
 951  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_avx_128_fma_single
 952  * Electrostatics interaction: ReactionField
 953  * VdW interaction:            CubicSplineTable
 954  * Geometry:                   Water3-Water3
 955  * Calculate force/pot:        Force
 956  */
 957 void
 958 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_avx_128_fma_single
 959                     (t_nblist                    * gmx_restrict       nlist,
 960                      rvec                        * gmx_restrict          xx,
 961                      rvec                        * gmx_restrict          ff,
 962                      struct t_forcerec           * gmx_restrict          fr,
 963                      t_mdatoms                   * gmx_restrict     mdatoms,
 964                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 965                      t_nrnb                      * gmx_restrict        nrnb)
 966 {
 967     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 968      * just 0 for non-waters.
 969      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 970      * jnr indices corresponding to data put in the four positions in the SIMD register.
 971      */
 972     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 973     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 974     int              jnrA,jnrB,jnrC,jnrD;
 975     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 976     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 977     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 978     real             rcutoff_scalar;
 979     real             *shiftvec,*fshift,*x,*f;
 980     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 981     real             scratch[4*DIM];
 982     __m128           fscal,rcutoff,rcutoff2,jidxall;
 983     int              vdwioffset0;
 984     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 985     int              vdwioffset1;
 986     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 987     int              vdwioffset2;
 988     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 989     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 990     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 991     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
 992     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 993     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
 994     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 995     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 996     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 997     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 998     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 999     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1000     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1001     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1002     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1003     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
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     __m128i          vfitab;
1013     __m128i          ifour       = _mm_set1_epi32(4);
1014     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1015     real             *vftab;
1016     __m128           dummy_mask,cutoff_mask;
1017     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1018     __m128           one     = _mm_set1_ps(1.0);
1019     __m128           two     = _mm_set1_ps(2.0);
1020     x                = xx[0];
1021     f                = ff[0];
1022
1023     nri              = nlist->nri;
1024     iinr             = nlist->iinr;
1025     jindex           = nlist->jindex;
1026     jjnr             = nlist->jjnr;
1027     shiftidx         = nlist->shift;
1028     gid              = nlist->gid;
1029     shiftvec         = fr->shift_vec[0];
1030     fshift           = fr->fshift[0];
1031     facel            = _mm_set1_ps(fr->ic->epsfac);
1032     charge           = mdatoms->chargeA;
1033     krf              = _mm_set1_ps(fr->ic->k_rf);
1034     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1035     crf              = _mm_set1_ps(fr->ic->c_rf);
1036     nvdwtype         = fr->ntype;
1037     vdwparam         = fr->nbfp;
1038     vdwtype          = mdatoms->typeA;
1039
1040     vftab            = kernel_data->table_vdw->data;
1041     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1042
1043     /* Setup water-specific parameters */
1044     inr              = nlist->iinr[0];
1045     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1046     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1047     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1048     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1049
1050     jq0              = _mm_set1_ps(charge[inr+0]);
1051     jq1              = _mm_set1_ps(charge[inr+1]);
1052     jq2              = _mm_set1_ps(charge[inr+2]);
1053     vdwjidx0A        = 2*vdwtype[inr+0];
1054     qq00             = _mm_mul_ps(iq0,jq0);
1055     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1056     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1057     qq01             = _mm_mul_ps(iq0,jq1);
1058     qq02             = _mm_mul_ps(iq0,jq2);
1059     qq10             = _mm_mul_ps(iq1,jq0);
1060     qq11             = _mm_mul_ps(iq1,jq1);
1061     qq12             = _mm_mul_ps(iq1,jq2);
1062     qq20             = _mm_mul_ps(iq2,jq0);
1063     qq21             = _mm_mul_ps(iq2,jq1);
1064     qq22             = _mm_mul_ps(iq2,jq2);
1065
1066     /* Avoid stupid compiler warnings */
1067     jnrA = jnrB = jnrC = jnrD = 0;
1068     j_coord_offsetA = 0;
1069     j_coord_offsetB = 0;
1070     j_coord_offsetC = 0;
1071     j_coord_offsetD = 0;
1072
1073     outeriter        = 0;
1074     inneriter        = 0;
1075
1076     for(iidx=0;iidx<4*DIM;iidx++)
1077     {
1078         scratch[iidx] = 0.0;
1079     }
1080
1081     /* Start outer loop over neighborlists */
1082     for(iidx=0; iidx<nri; iidx++)
1083     {
1084         /* Load shift vector for this list */
1085         i_shift_offset   = DIM*shiftidx[iidx];
1086
1087         /* Load limits for loop over neighbors */
1088         j_index_start    = jindex[iidx];
1089         j_index_end      = jindex[iidx+1];
1090
1091         /* Get outer coordinate index */
1092         inr              = iinr[iidx];
1093         i_coord_offset   = DIM*inr;
1094
1095         /* Load i particle coords and add shift vector */
1096         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1097                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1098
1099         fix0             = _mm_setzero_ps();
1100         fiy0             = _mm_setzero_ps();
1101         fiz0             = _mm_setzero_ps();
1102         fix1             = _mm_setzero_ps();
1103         fiy1             = _mm_setzero_ps();
1104         fiz1             = _mm_setzero_ps();
1105         fix2             = _mm_setzero_ps();
1106         fiy2             = _mm_setzero_ps();
1107         fiz2             = _mm_setzero_ps();
1108
1109         /* Start inner kernel loop */
1110         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1111         {
1112
1113             /* Get j neighbor index, and coordinate index */
1114             jnrA             = jjnr[jidx];
1115             jnrB             = jjnr[jidx+1];
1116             jnrC             = jjnr[jidx+2];
1117             jnrD             = jjnr[jidx+3];
1118             j_coord_offsetA  = DIM*jnrA;
1119             j_coord_offsetB  = DIM*jnrB;
1120             j_coord_offsetC  = DIM*jnrC;
1121             j_coord_offsetD  = DIM*jnrD;
1122
1123             /* load j atom coordinates */
1124             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1125                                               x+j_coord_offsetC,x+j_coord_offsetD,
1126                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1127
1128             /* Calculate displacement vector */
1129             dx00             = _mm_sub_ps(ix0,jx0);
1130             dy00             = _mm_sub_ps(iy0,jy0);
1131             dz00             = _mm_sub_ps(iz0,jz0);
1132             dx01             = _mm_sub_ps(ix0,jx1);
1133             dy01             = _mm_sub_ps(iy0,jy1);
1134             dz01             = _mm_sub_ps(iz0,jz1);
1135             dx02             = _mm_sub_ps(ix0,jx2);
1136             dy02             = _mm_sub_ps(iy0,jy2);
1137             dz02             = _mm_sub_ps(iz0,jz2);
1138             dx10             = _mm_sub_ps(ix1,jx0);
1139             dy10             = _mm_sub_ps(iy1,jy0);
1140             dz10             = _mm_sub_ps(iz1,jz0);
1141             dx11             = _mm_sub_ps(ix1,jx1);
1142             dy11             = _mm_sub_ps(iy1,jy1);
1143             dz11             = _mm_sub_ps(iz1,jz1);
1144             dx12             = _mm_sub_ps(ix1,jx2);
1145             dy12             = _mm_sub_ps(iy1,jy2);
1146             dz12             = _mm_sub_ps(iz1,jz2);
1147             dx20             = _mm_sub_ps(ix2,jx0);
1148             dy20             = _mm_sub_ps(iy2,jy0);
1149             dz20             = _mm_sub_ps(iz2,jz0);
1150             dx21             = _mm_sub_ps(ix2,jx1);
1151             dy21             = _mm_sub_ps(iy2,jy1);
1152             dz21             = _mm_sub_ps(iz2,jz1);
1153             dx22             = _mm_sub_ps(ix2,jx2);
1154             dy22             = _mm_sub_ps(iy2,jy2);
1155             dz22             = _mm_sub_ps(iz2,jz2);
1156
1157             /* Calculate squared distance and things based on it */
1158             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1159             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1160             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1161             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1162             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1163             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1164             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1165             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1166             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1167
1168             rinv00           = avx128fma_invsqrt_f(rsq00);
1169             rinv01           = avx128fma_invsqrt_f(rsq01);
1170             rinv02           = avx128fma_invsqrt_f(rsq02);
1171             rinv10           = avx128fma_invsqrt_f(rsq10);
1172             rinv11           = avx128fma_invsqrt_f(rsq11);
1173             rinv12           = avx128fma_invsqrt_f(rsq12);
1174             rinv20           = avx128fma_invsqrt_f(rsq20);
1175             rinv21           = avx128fma_invsqrt_f(rsq21);
1176             rinv22           = avx128fma_invsqrt_f(rsq22);
1177
1178             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1179             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1180             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1181             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1182             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1183             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1184             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1185             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1186             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1187
1188             fjx0             = _mm_setzero_ps();
1189             fjy0             = _mm_setzero_ps();
1190             fjz0             = _mm_setzero_ps();
1191             fjx1             = _mm_setzero_ps();
1192             fjy1             = _mm_setzero_ps();
1193             fjz1             = _mm_setzero_ps();
1194             fjx2             = _mm_setzero_ps();
1195             fjy2             = _mm_setzero_ps();
1196             fjz2             = _mm_setzero_ps();
1197
1198             /**************************
1199              * CALCULATE INTERACTIONS *
1200              **************************/
1201
1202             r00              = _mm_mul_ps(rsq00,rinv00);
1203
1204             /* Calculate table index by multiplying r with table scale and truncate to integer */
1205             rt               = _mm_mul_ps(r00,vftabscale);
1206             vfitab           = _mm_cvttps_epi32(rt);
1207 #ifdef __XOP__
1208             vfeps            = _mm_frcz_ps(rt);
1209 #else
1210             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1211 #endif
1212             twovfeps         = _mm_add_ps(vfeps,vfeps);
1213             vfitab           = _mm_slli_epi32(vfitab,3);
1214
1215             /* REACTION-FIELD ELECTROSTATICS */
1216             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1217
1218             /* CUBIC SPLINE TABLE DISPERSION */
1219             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1220             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1221             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1222             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1223             _MM_TRANSPOSE4_PS(Y,F,G,H);
1224             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1225             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1226             fvdw6            = _mm_mul_ps(c6_00,FF);
1227
1228             /* CUBIC SPLINE TABLE REPULSION */
1229             vfitab           = _mm_add_epi32(vfitab,ifour);
1230             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1231             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1232             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1233             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1234             _MM_TRANSPOSE4_PS(Y,F,G,H);
1235             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1236             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1237             fvdw12           = _mm_mul_ps(c12_00,FF);
1238             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1239
1240             fscal            = _mm_add_ps(felec,fvdw);
1241
1242              /* Update vectorial force */
1243             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1244             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1245             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1246
1247             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1248             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1249             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1250
1251             /**************************
1252              * CALCULATE INTERACTIONS *
1253              **************************/
1254
1255             /* REACTION-FIELD ELECTROSTATICS */
1256             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1257
1258             fscal            = felec;
1259
1260              /* Update vectorial force */
1261             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1262             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1263             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1264
1265             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1266             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1267             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1268
1269             /**************************
1270              * CALCULATE INTERACTIONS *
1271              **************************/
1272
1273             /* REACTION-FIELD ELECTROSTATICS */
1274             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1275
1276             fscal            = felec;
1277
1278              /* Update vectorial force */
1279             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1280             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1281             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1282
1283             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1284             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1285             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1286
1287             /**************************
1288              * CALCULATE INTERACTIONS *
1289              **************************/
1290
1291             /* REACTION-FIELD ELECTROSTATICS */
1292             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1293
1294             fscal            = felec;
1295
1296              /* Update vectorial force */
1297             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1298             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1299             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1300
1301             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1302             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1303             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1304
1305             /**************************
1306              * CALCULATE INTERACTIONS *
1307              **************************/
1308
1309             /* REACTION-FIELD ELECTROSTATICS */
1310             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1311
1312             fscal            = felec;
1313
1314              /* Update vectorial force */
1315             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1316             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1317             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1318
1319             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1320             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1321             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1322
1323             /**************************
1324              * CALCULATE INTERACTIONS *
1325              **************************/
1326
1327             /* REACTION-FIELD ELECTROSTATICS */
1328             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1329
1330             fscal            = felec;
1331
1332              /* Update vectorial force */
1333             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1334             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1335             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1336
1337             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1338             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1339             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1340
1341             /**************************
1342              * CALCULATE INTERACTIONS *
1343              **************************/
1344
1345             /* REACTION-FIELD ELECTROSTATICS */
1346             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1347
1348             fscal            = felec;
1349
1350              /* Update vectorial force */
1351             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1352             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1353             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1354
1355             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1356             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1357             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1358
1359             /**************************
1360              * CALCULATE INTERACTIONS *
1361              **************************/
1362
1363             /* REACTION-FIELD ELECTROSTATICS */
1364             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1365
1366             fscal            = felec;
1367
1368              /* Update vectorial force */
1369             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1370             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1371             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1372
1373             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1374             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1375             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1376
1377             /**************************
1378              * CALCULATE INTERACTIONS *
1379              **************************/
1380
1381             /* REACTION-FIELD ELECTROSTATICS */
1382             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1383
1384             fscal            = felec;
1385
1386              /* Update vectorial force */
1387             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1388             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1389             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1390
1391             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1392             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1393             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1394
1395             fjptrA             = f+j_coord_offsetA;
1396             fjptrB             = f+j_coord_offsetB;
1397             fjptrC             = f+j_coord_offsetC;
1398             fjptrD             = f+j_coord_offsetD;
1399
1400             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1401                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1402
1403             /* Inner loop uses 297 flops */
1404         }
1405
1406         if(jidx<j_index_end)
1407         {
1408
1409             /* Get j neighbor index, and coordinate index */
1410             jnrlistA         = jjnr[jidx];
1411             jnrlistB         = jjnr[jidx+1];
1412             jnrlistC         = jjnr[jidx+2];
1413             jnrlistD         = jjnr[jidx+3];
1414             /* Sign of each element will be negative for non-real atoms.
1415              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1416              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1417              */
1418             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1419             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1420             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1421             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1422             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1423             j_coord_offsetA  = DIM*jnrA;
1424             j_coord_offsetB  = DIM*jnrB;
1425             j_coord_offsetC  = DIM*jnrC;
1426             j_coord_offsetD  = DIM*jnrD;
1427
1428             /* load j atom coordinates */
1429             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1430                                               x+j_coord_offsetC,x+j_coord_offsetD,
1431                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1432
1433             /* Calculate displacement vector */
1434             dx00             = _mm_sub_ps(ix0,jx0);
1435             dy00             = _mm_sub_ps(iy0,jy0);
1436             dz00             = _mm_sub_ps(iz0,jz0);
1437             dx01             = _mm_sub_ps(ix0,jx1);
1438             dy01             = _mm_sub_ps(iy0,jy1);
1439             dz01             = _mm_sub_ps(iz0,jz1);
1440             dx02             = _mm_sub_ps(ix0,jx2);
1441             dy02             = _mm_sub_ps(iy0,jy2);
1442             dz02             = _mm_sub_ps(iz0,jz2);
1443             dx10             = _mm_sub_ps(ix1,jx0);
1444             dy10             = _mm_sub_ps(iy1,jy0);
1445             dz10             = _mm_sub_ps(iz1,jz0);
1446             dx11             = _mm_sub_ps(ix1,jx1);
1447             dy11             = _mm_sub_ps(iy1,jy1);
1448             dz11             = _mm_sub_ps(iz1,jz1);
1449             dx12             = _mm_sub_ps(ix1,jx2);
1450             dy12             = _mm_sub_ps(iy1,jy2);
1451             dz12             = _mm_sub_ps(iz1,jz2);
1452             dx20             = _mm_sub_ps(ix2,jx0);
1453             dy20             = _mm_sub_ps(iy2,jy0);
1454             dz20             = _mm_sub_ps(iz2,jz0);
1455             dx21             = _mm_sub_ps(ix2,jx1);
1456             dy21             = _mm_sub_ps(iy2,jy1);
1457             dz21             = _mm_sub_ps(iz2,jz1);
1458             dx22             = _mm_sub_ps(ix2,jx2);
1459             dy22             = _mm_sub_ps(iy2,jy2);
1460             dz22             = _mm_sub_ps(iz2,jz2);
1461
1462             /* Calculate squared distance and things based on it */
1463             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1464             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1465             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1466             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1467             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1468             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1469             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1470             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1471             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1472
1473             rinv00           = avx128fma_invsqrt_f(rsq00);
1474             rinv01           = avx128fma_invsqrt_f(rsq01);
1475             rinv02           = avx128fma_invsqrt_f(rsq02);
1476             rinv10           = avx128fma_invsqrt_f(rsq10);
1477             rinv11           = avx128fma_invsqrt_f(rsq11);
1478             rinv12           = avx128fma_invsqrt_f(rsq12);
1479             rinv20           = avx128fma_invsqrt_f(rsq20);
1480             rinv21           = avx128fma_invsqrt_f(rsq21);
1481             rinv22           = avx128fma_invsqrt_f(rsq22);
1482
1483             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1484             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1485             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1486             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1487             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1488             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1489             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1490             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1491             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
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
1503             /**************************
1504              * CALCULATE INTERACTIONS *
1505              **************************/
1506
1507             r00              = _mm_mul_ps(rsq00,rinv00);
1508             r00              = _mm_andnot_ps(dummy_mask,r00);
1509
1510             /* Calculate table index by multiplying r with table scale and truncate to integer */
1511             rt               = _mm_mul_ps(r00,vftabscale);
1512             vfitab           = _mm_cvttps_epi32(rt);
1513 #ifdef __XOP__
1514             vfeps            = _mm_frcz_ps(rt);
1515 #else
1516             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1517 #endif
1518             twovfeps         = _mm_add_ps(vfeps,vfeps);
1519             vfitab           = _mm_slli_epi32(vfitab,3);
1520
1521             /* REACTION-FIELD ELECTROSTATICS */
1522             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1523
1524             /* CUBIC SPLINE TABLE DISPERSION */
1525             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1526             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1527             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1528             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1529             _MM_TRANSPOSE4_PS(Y,F,G,H);
1530             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1531             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1532             fvdw6            = _mm_mul_ps(c6_00,FF);
1533
1534             /* CUBIC SPLINE TABLE REPULSION */
1535             vfitab           = _mm_add_epi32(vfitab,ifour);
1536             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1537             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1538             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1539             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1540             _MM_TRANSPOSE4_PS(Y,F,G,H);
1541             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1542             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1543             fvdw12           = _mm_mul_ps(c12_00,FF);
1544             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1545
1546             fscal            = _mm_add_ps(felec,fvdw);
1547
1548             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1549
1550              /* Update vectorial force */
1551             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1552             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1553             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1554
1555             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1556             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1557             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1558
1559             /**************************
1560              * CALCULATE INTERACTIONS *
1561              **************************/
1562
1563             /* REACTION-FIELD ELECTROSTATICS */
1564             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1565
1566             fscal            = felec;
1567
1568             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1569
1570              /* Update vectorial force */
1571             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1572             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1573             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1574
1575             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1576             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1577             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1578
1579             /**************************
1580              * CALCULATE INTERACTIONS *
1581              **************************/
1582
1583             /* REACTION-FIELD ELECTROSTATICS */
1584             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1585
1586             fscal            = felec;
1587
1588             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1589
1590              /* Update vectorial force */
1591             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1592             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1593             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1594
1595             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1596             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1597             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1598
1599             /**************************
1600              * CALCULATE INTERACTIONS *
1601              **************************/
1602
1603             /* REACTION-FIELD ELECTROSTATICS */
1604             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1605
1606             fscal            = felec;
1607
1608             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1609
1610              /* Update vectorial force */
1611             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1612             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1613             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1614
1615             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1616             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1617             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1618
1619             /**************************
1620              * CALCULATE INTERACTIONS *
1621              **************************/
1622
1623             /* REACTION-FIELD ELECTROSTATICS */
1624             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1625
1626             fscal            = felec;
1627
1628             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1629
1630              /* Update vectorial force */
1631             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1632             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1633             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1634
1635             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1636             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1637             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1638
1639             /**************************
1640              * CALCULATE INTERACTIONS *
1641              **************************/
1642
1643             /* REACTION-FIELD ELECTROSTATICS */
1644             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1645
1646             fscal            = felec;
1647
1648             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1649
1650              /* Update vectorial force */
1651             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1652             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1653             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1654
1655             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1656             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1657             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1658
1659             /**************************
1660              * CALCULATE INTERACTIONS *
1661              **************************/
1662
1663             /* REACTION-FIELD ELECTROSTATICS */
1664             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1665
1666             fscal            = felec;
1667
1668             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1669
1670              /* Update vectorial force */
1671             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1672             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1673             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1674
1675             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1676             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1677             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1678
1679             /**************************
1680              * CALCULATE INTERACTIONS *
1681              **************************/
1682
1683             /* REACTION-FIELD ELECTROSTATICS */
1684             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1685
1686             fscal            = felec;
1687
1688             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1689
1690              /* Update vectorial force */
1691             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1692             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1693             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1694
1695             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1696             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1697             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1698
1699             /**************************
1700              * CALCULATE INTERACTIONS *
1701              **************************/
1702
1703             /* REACTION-FIELD ELECTROSTATICS */
1704             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1705
1706             fscal            = felec;
1707
1708             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1709
1710              /* Update vectorial force */
1711             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1712             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1713             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1714
1715             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1716             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1717             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1718
1719             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1720             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1721             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1722             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1723
1724             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1725                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1726
1727             /* Inner loop uses 298 flops */
1728         }
1729
1730         /* End of innermost loop */
1731
1732         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1733                                               f+i_coord_offset,fshift+i_shift_offset);
1734
1735         /* Increment number of inner iterations */
1736         inneriter                  += j_index_end - j_index_start;
1737
1738         /* Outer loop uses 18 flops */
1739     }
1740
1741     /* Increment number of outer iterations */
1742     outeriter        += nri;
1743
1744     /* Update outer/inner flops */
1745
1746     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*298);
1747 }