src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
  38  * Electrostatics interaction: CubicSplineTable
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_VF_avx_128_fma_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  72     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  73     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  74     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  75     real             *charge;
  76     int              nvdwtype;
  77     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  78     int              *vdwtype;
  79     real             *vdwparam;
  80     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  81     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  82     __m128i          vfitab;
  83     __m128i          ifour       = _mm_set1_epi32(4);
  84     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
  85     real             *vftab;
  86     __m128           dummy_mask,cutoff_mask;
  87     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  88     __m128           one     = _mm_set1_ps(1.0);
  89     __m128           two     = _mm_set1_ps(2.0);
  90     x                = xx[0];
  91     f                = ff[0];
  92
  93     nri              = nlist->nri;
  94     iinr             = nlist->iinr;
  95     jindex           = nlist->jindex;
  96     jjnr             = nlist->jjnr;
  97     shiftidx         = nlist->shift;
  98     gid              = nlist->gid;
  99     shiftvec         = fr->shift_vec[0];
 100     fshift           = fr->fshift[0];
 101     facel            = _mm_set1_ps(fr->epsfac);
 102     charge           = mdatoms->chargeA;
 103     nvdwtype         = fr->ntype;
 104     vdwparam         = fr->nbfp;
 105     vdwtype          = mdatoms->typeA;
 106
 107     vftab            = kernel_data->table_elec_vdw->data;
 108     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
 109
 110     /* Avoid stupid compiler warnings */
 111     jnrA = jnrB = jnrC = jnrD = 0;
 112     j_coord_offsetA = 0;
 113     j_coord_offsetB = 0;
 114     j_coord_offsetC = 0;
 115     j_coord_offsetD = 0;
 116
 117     outeriter        = 0;
 118     inneriter        = 0;
 119
 120     for(iidx=0;iidx<4*DIM;iidx++)
 121     {
 122         scratch[iidx] = 0.0;
 123     }
 124
 125     /* Start outer loop over neighborlists */
 126     for(iidx=0; iidx<nri; iidx++)
 127     {
 128         /* Load shift vector for this list */
 129         i_shift_offset   = DIM*shiftidx[iidx];
 130
 131         /* Load limits for loop over neighbors */
 132         j_index_start    = jindex[iidx];
 133         j_index_end      = jindex[iidx+1];
 134
 135         /* Get outer coordinate index */
 136         inr              = iinr[iidx];
 137         i_coord_offset   = DIM*inr;
 138
 139         /* Load i particle coords and add shift vector */
 140         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 141
 142         fix0             = _mm_setzero_ps();
 143         fiy0             = _mm_setzero_ps();
 144         fiz0             = _mm_setzero_ps();
 145
 146         /* Load parameters for i particles */
 147         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 148         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150         /* Reset potential sums */
 151         velecsum         = _mm_setzero_ps();
 152         vvdwsum          = _mm_setzero_ps();
 153
 154         /* Start inner kernel loop */
 155         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 156         {
 157
 158             /* Get j neighbor index, and coordinate index */
 159             jnrA             = jjnr[jidx];
 160             jnrB             = jjnr[jidx+1];
 161             jnrC             = jjnr[jidx+2];
 162             jnrD             = jjnr[jidx+3];
 163             j_coord_offsetA  = DIM*jnrA;
 164             j_coord_offsetB  = DIM*jnrB;
 165             j_coord_offsetC  = DIM*jnrC;
 166             j_coord_offsetD  = DIM*jnrD;
 167
 168             /* load j atom coordinates */
 169             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 170                                               x+j_coord_offsetC,x+j_coord_offsetD,
 171                                               &jx0,&jy0,&jz0);
 172
 173             /* Calculate displacement vector */
 174             dx00             = _mm_sub_ps(ix0,jx0);
 175             dy00             = _mm_sub_ps(iy0,jy0);
 176             dz00             = _mm_sub_ps(iz0,jz0);
 177
 178             /* Calculate squared distance and things based on it */
 179             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 180
 181             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 182
 183             /* Load parameters for j particles */
 184             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 185                                                               charge+jnrC+0,charge+jnrD+0);
 186             vdwjidx0A        = 2*vdwtype[jnrA+0];
 187             vdwjidx0B        = 2*vdwtype[jnrB+0];
 188             vdwjidx0C        = 2*vdwtype[jnrC+0];
 189             vdwjidx0D        = 2*vdwtype[jnrD+0];
 190
 191             /**************************
 192              * CALCULATE INTERACTIONS *
 193              **************************/
 194
 195             r00              = _mm_mul_ps(rsq00,rinv00);
 196
 197             /* Compute parameters for interactions between i and j atoms */
 198             qq00             = _mm_mul_ps(iq0,jq0);
 199             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 200                                          vdwparam+vdwioffset0+vdwjidx0B,
 201                                          vdwparam+vdwioffset0+vdwjidx0C,
 202                                          vdwparam+vdwioffset0+vdwjidx0D,
 203                                          &c6_00,&c12_00);
 204
 205             /* Calculate table index by multiplying r with table scale and truncate to integer */
 206             rt               = _mm_mul_ps(r00,vftabscale);
 207             vfitab           = _mm_cvttps_epi32(rt);
 208 #ifdef __XOP__
 209             vfeps            = _mm_frcz_ps(rt);
 210 #else
 211             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 212 #endif
 213             twovfeps         = _mm_add_ps(vfeps,vfeps);
 214             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 215
 216             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 217             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 218             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 219             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 220             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 221             _MM_TRANSPOSE4_PS(Y,F,G,H);
 222             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 223             VV               = _mm_macc_ps(vfeps,Fp,Y);
 224             velec            = _mm_mul_ps(qq00,VV);
 225             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 226             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 227
 228             /* CUBIC SPLINE TABLE DISPERSION */
 229             vfitab           = _mm_add_epi32(vfitab,ifour);
 230             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 231             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 232             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 233             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 234             _MM_TRANSPOSE4_PS(Y,F,G,H);
 235             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 236             VV               = _mm_macc_ps(vfeps,Fp,Y);
 237             vvdw6            = _mm_mul_ps(c6_00,VV);
 238             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 239             fvdw6            = _mm_mul_ps(c6_00,FF);
 240
 241             /* CUBIC SPLINE TABLE REPULSION */
 242             vfitab           = _mm_add_epi32(vfitab,ifour);
 243             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 244             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 245             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 246             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 247             _MM_TRANSPOSE4_PS(Y,F,G,H);
 248             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 249             VV               = _mm_macc_ps(vfeps,Fp,Y);
 250             vvdw12           = _mm_mul_ps(c12_00,VV);
 251             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 252             fvdw12           = _mm_mul_ps(c12_00,FF);
 253             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 254             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 255
 256             /* Update potential sum for this i atom from the interaction with this j atom. */
 257             velecsum         = _mm_add_ps(velecsum,velec);
 258             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 259
 260             fscal            = _mm_add_ps(felec,fvdw);
 261
 262              /* Update vectorial force */
 263             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 264             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 265             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 266
 267             fjptrA             = f+j_coord_offsetA;
 268             fjptrB             = f+j_coord_offsetB;
 269             fjptrC             = f+j_coord_offsetC;
 270             fjptrD             = f+j_coord_offsetD;
 271             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 272                                                    _mm_mul_ps(dx00,fscal),
 273                                                    _mm_mul_ps(dy00,fscal),
 274                                                    _mm_mul_ps(dz00,fscal));
 275
 276             /* Inner loop uses 76 flops */
 277         }
 278
 279         if(jidx<j_index_end)
 280         {
 281
 282             /* Get j neighbor index, and coordinate index */
 283             jnrlistA         = jjnr[jidx];
 284             jnrlistB         = jjnr[jidx+1];
 285             jnrlistC         = jjnr[jidx+2];
 286             jnrlistD         = jjnr[jidx+3];
 287             /* Sign of each element will be negative for non-real atoms.
 288              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 289              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 290              */
 291             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 292             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 293             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 294             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 295             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 296             j_coord_offsetA  = DIM*jnrA;
 297             j_coord_offsetB  = DIM*jnrB;
 298             j_coord_offsetC  = DIM*jnrC;
 299             j_coord_offsetD  = DIM*jnrD;
 300
 301             /* load j atom coordinates */
 302             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 303                                               x+j_coord_offsetC,x+j_coord_offsetD,
 304                                               &jx0,&jy0,&jz0);
 305
 306             /* Calculate displacement vector */
 307             dx00             = _mm_sub_ps(ix0,jx0);
 308             dy00             = _mm_sub_ps(iy0,jy0);
 309             dz00             = _mm_sub_ps(iz0,jz0);
 310
 311             /* Calculate squared distance and things based on it */
 312             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 313
 314             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 315
 316             /* Load parameters for j particles */
 317             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 318                                                               charge+jnrC+0,charge+jnrD+0);
 319             vdwjidx0A        = 2*vdwtype[jnrA+0];
 320             vdwjidx0B        = 2*vdwtype[jnrB+0];
 321             vdwjidx0C        = 2*vdwtype[jnrC+0];
 322             vdwjidx0D        = 2*vdwtype[jnrD+0];
 323
 324             /**************************
 325              * CALCULATE INTERACTIONS *
 326              **************************/
 327
 328             r00              = _mm_mul_ps(rsq00,rinv00);
 329             r00              = _mm_andnot_ps(dummy_mask,r00);
 330
 331             /* Compute parameters for interactions between i and j atoms */
 332             qq00             = _mm_mul_ps(iq0,jq0);
 333             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 334                                          vdwparam+vdwioffset0+vdwjidx0B,
 335                                          vdwparam+vdwioffset0+vdwjidx0C,
 336                                          vdwparam+vdwioffset0+vdwjidx0D,
 337                                          &c6_00,&c12_00);
 338
 339             /* Calculate table index by multiplying r with table scale and truncate to integer */
 340             rt               = _mm_mul_ps(r00,vftabscale);
 341             vfitab           = _mm_cvttps_epi32(rt);
 342 #ifdef __XOP__
 343             vfeps            = _mm_frcz_ps(rt);
 344 #else
 345             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 346 #endif
 347             twovfeps         = _mm_add_ps(vfeps,vfeps);
 348             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 349
 350             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 351             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 352             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 353             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 354             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 355             _MM_TRANSPOSE4_PS(Y,F,G,H);
 356             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 357             VV               = _mm_macc_ps(vfeps,Fp,Y);
 358             velec            = _mm_mul_ps(qq00,VV);
 359             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 360             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 361
 362             /* CUBIC SPLINE TABLE DISPERSION */
 363             vfitab           = _mm_add_epi32(vfitab,ifour);
 364             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 365             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 366             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 367             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 368             _MM_TRANSPOSE4_PS(Y,F,G,H);
 369             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 370             VV               = _mm_macc_ps(vfeps,Fp,Y);
 371             vvdw6            = _mm_mul_ps(c6_00,VV);
 372             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 373             fvdw6            = _mm_mul_ps(c6_00,FF);
 374
 375             /* CUBIC SPLINE TABLE REPULSION */
 376             vfitab           = _mm_add_epi32(vfitab,ifour);
 377             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 378             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 379             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 380             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 381             _MM_TRANSPOSE4_PS(Y,F,G,H);
 382             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 383             VV               = _mm_macc_ps(vfeps,Fp,Y);
 384             vvdw12           = _mm_mul_ps(c12_00,VV);
 385             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 386             fvdw12           = _mm_mul_ps(c12_00,FF);
 387             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 388             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velec            = _mm_andnot_ps(dummy_mask,velec);
 392             velecsum         = _mm_add_ps(velecsum,velec);
 393             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 394             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 395
 396             fscal            = _mm_add_ps(felec,fvdw);
 397
 398             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 399
 400              /* Update vectorial force */
 401             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 402             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 403             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 404
 405             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 406             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 407             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 408             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 409             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 410                                                    _mm_mul_ps(dx00,fscal),
 411                                                    _mm_mul_ps(dy00,fscal),
 412                                                    _mm_mul_ps(dz00,fscal));
 413
 414             /* Inner loop uses 77 flops */
 415         }
 416
 417         /* End of innermost loop */
 418
 419         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 420                                               f+i_coord_offset,fshift+i_shift_offset);
 421
 422         ggid                        = gid[iidx];
 423         /* Update potential energies */
 424         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 425         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 426
 427         /* Increment number of inner iterations */
 428         inneriter                  += j_index_end - j_index_start;
 429
 430         /* Outer loop uses 9 flops */
 431     }
 432
 433     /* Increment number of outer iterations */
 434     outeriter        += nri;
 435
 436     /* Update outer/inner flops */
 437
 438     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*77);
 439 }
 440 /*
 441  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_avx_128_fma_single
 442  * Electrostatics interaction: CubicSplineTable
 443  * VdW interaction:            CubicSplineTable
 444  * Geometry:                   Particle-Particle
 445  * Calculate force/pot:        Force
 446  */
 447 void
 448 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_avx_128_fma_single
 449                     (t_nblist * gmx_restrict                nlist,
 450                      rvec * gmx_restrict                    xx,
 451                      rvec * gmx_restrict                    ff,
 452                      t_forcerec * gmx_restrict              fr,
 453                      t_mdatoms * gmx_restrict               mdatoms,
 454                      nb_kernel_data_t * gmx_restrict        kernel_data,
 455                      t_nrnb * gmx_restrict                  nrnb)
 456 {
 457     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 458      * just 0 for non-waters.
 459      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 460      * jnr indices corresponding to data put in the four positions in the SIMD register.
 461      */
 462     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 463     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 464     int              jnrA,jnrB,jnrC,jnrD;
 465     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 466     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 467     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 468     real             rcutoff_scalar;
 469     real             *shiftvec,*fshift,*x,*f;
 470     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 471     real             scratch[4*DIM];
 472     __m128           fscal,rcutoff,rcutoff2,jidxall;
 473     int              vdwioffset0;
 474     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 475     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 476     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 477     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 478     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 479     real             *charge;
 480     int              nvdwtype;
 481     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 482     int              *vdwtype;
 483     real             *vdwparam;
 484     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 485     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 486     __m128i          vfitab;
 487     __m128i          ifour       = _mm_set1_epi32(4);
 488     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 489     real             *vftab;
 490     __m128           dummy_mask,cutoff_mask;
 491     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 492     __m128           one     = _mm_set1_ps(1.0);
 493     __m128           two     = _mm_set1_ps(2.0);
 494     x                = xx[0];
 495     f                = ff[0];
 496
 497     nri              = nlist->nri;
 498     iinr             = nlist->iinr;
 499     jindex           = nlist->jindex;
 500     jjnr             = nlist->jjnr;
 501     shiftidx         = nlist->shift;
 502     gid              = nlist->gid;
 503     shiftvec         = fr->shift_vec[0];
 504     fshift           = fr->fshift[0];
 505     facel            = _mm_set1_ps(fr->epsfac);
 506     charge           = mdatoms->chargeA;
 507     nvdwtype         = fr->ntype;
 508     vdwparam         = fr->nbfp;
 509     vdwtype          = mdatoms->typeA;
 510
 511     vftab            = kernel_data->table_elec_vdw->data;
 512     vftabscale       = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
 513
 514     /* Avoid stupid compiler warnings */
 515     jnrA = jnrB = jnrC = jnrD = 0;
 516     j_coord_offsetA = 0;
 517     j_coord_offsetB = 0;
 518     j_coord_offsetC = 0;
 519     j_coord_offsetD = 0;
 520
 521     outeriter        = 0;
 522     inneriter        = 0;
 523
 524     for(iidx=0;iidx<4*DIM;iidx++)
 525     {
 526         scratch[iidx] = 0.0;
 527     }
 528
 529     /* Start outer loop over neighborlists */
 530     for(iidx=0; iidx<nri; iidx++)
 531     {
 532         /* Load shift vector for this list */
 533         i_shift_offset   = DIM*shiftidx[iidx];
 534
 535         /* Load limits for loop over neighbors */
 536         j_index_start    = jindex[iidx];
 537         j_index_end      = jindex[iidx+1];
 538
 539         /* Get outer coordinate index */
 540         inr              = iinr[iidx];
 541         i_coord_offset   = DIM*inr;
 542
 543         /* Load i particle coords and add shift vector */
 544         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 545
 546         fix0             = _mm_setzero_ps();
 547         fiy0             = _mm_setzero_ps();
 548         fiz0             = _mm_setzero_ps();
 549
 550         /* Load parameters for i particles */
 551         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 552         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 553
 554         /* Start inner kernel loop */
 555         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 556         {
 557
 558             /* Get j neighbor index, and coordinate index */
 559             jnrA             = jjnr[jidx];
 560             jnrB             = jjnr[jidx+1];
 561             jnrC             = jjnr[jidx+2];
 562             jnrD             = jjnr[jidx+3];
 563             j_coord_offsetA  = DIM*jnrA;
 564             j_coord_offsetB  = DIM*jnrB;
 565             j_coord_offsetC  = DIM*jnrC;
 566             j_coord_offsetD  = DIM*jnrD;
 567
 568             /* load j atom coordinates */
 569             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 570                                               x+j_coord_offsetC,x+j_coord_offsetD,
 571                                               &jx0,&jy0,&jz0);
 572
 573             /* Calculate displacement vector */
 574             dx00             = _mm_sub_ps(ix0,jx0);
 575             dy00             = _mm_sub_ps(iy0,jy0);
 576             dz00             = _mm_sub_ps(iz0,jz0);
 577
 578             /* Calculate squared distance and things based on it */
 579             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 580
 581             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 582
 583             /* Load parameters for j particles */
 584             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 585                                                               charge+jnrC+0,charge+jnrD+0);
 586             vdwjidx0A        = 2*vdwtype[jnrA+0];
 587             vdwjidx0B        = 2*vdwtype[jnrB+0];
 588             vdwjidx0C        = 2*vdwtype[jnrC+0];
 589             vdwjidx0D        = 2*vdwtype[jnrD+0];
 590
 591             /**************************
 592              * CALCULATE INTERACTIONS *
 593              **************************/
 594
 595             r00              = _mm_mul_ps(rsq00,rinv00);
 596
 597             /* Compute parameters for interactions between i and j atoms */
 598             qq00             = _mm_mul_ps(iq0,jq0);
 599             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 600                                          vdwparam+vdwioffset0+vdwjidx0B,
 601                                          vdwparam+vdwioffset0+vdwjidx0C,
 602                                          vdwparam+vdwioffset0+vdwjidx0D,
 603                                          &c6_00,&c12_00);
 604
 605             /* Calculate table index by multiplying r with table scale and truncate to integer */
 606             rt               = _mm_mul_ps(r00,vftabscale);
 607             vfitab           = _mm_cvttps_epi32(rt);
 608 #ifdef __XOP__
 609             vfeps            = _mm_frcz_ps(rt);
 610 #else
 611             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 612 #endif
 613             twovfeps         = _mm_add_ps(vfeps,vfeps);
 614             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 615
 616             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 617             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 618             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 619             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 620             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 621             _MM_TRANSPOSE4_PS(Y,F,G,H);
 622             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 623             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 624             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 625
 626             /* CUBIC SPLINE TABLE DISPERSION */
 627             vfitab           = _mm_add_epi32(vfitab,ifour);
 628             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 629             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 630             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 631             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 632             _MM_TRANSPOSE4_PS(Y,F,G,H);
 633             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 634             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 635             fvdw6            = _mm_mul_ps(c6_00,FF);
 636
 637             /* CUBIC SPLINE TABLE REPULSION */
 638             vfitab           = _mm_add_epi32(vfitab,ifour);
 639             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 640             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 641             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 642             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 643             _MM_TRANSPOSE4_PS(Y,F,G,H);
 644             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 645             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 646             fvdw12           = _mm_mul_ps(c12_00,FF);
 647             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 648
 649             fscal            = _mm_add_ps(felec,fvdw);
 650
 651              /* Update vectorial force */
 652             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 653             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 654             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 655
 656             fjptrA             = f+j_coord_offsetA;
 657             fjptrB             = f+j_coord_offsetB;
 658             fjptrC             = f+j_coord_offsetC;
 659             fjptrD             = f+j_coord_offsetD;
 660             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 661                                                    _mm_mul_ps(dx00,fscal),
 662                                                    _mm_mul_ps(dy00,fscal),
 663                                                    _mm_mul_ps(dz00,fscal));
 664
 665             /* Inner loop uses 64 flops */
 666         }
 667
 668         if(jidx<j_index_end)
 669         {
 670
 671             /* Get j neighbor index, and coordinate index */
 672             jnrlistA         = jjnr[jidx];
 673             jnrlistB         = jjnr[jidx+1];
 674             jnrlistC         = jjnr[jidx+2];
 675             jnrlistD         = jjnr[jidx+3];
 676             /* Sign of each element will be negative for non-real atoms.
 677              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 678              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 679              */
 680             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 681             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 682             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 683             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 684             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 685             j_coord_offsetA  = DIM*jnrA;
 686             j_coord_offsetB  = DIM*jnrB;
 687             j_coord_offsetC  = DIM*jnrC;
 688             j_coord_offsetD  = DIM*jnrD;
 689
 690             /* load j atom coordinates */
 691             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 692                                               x+j_coord_offsetC,x+j_coord_offsetD,
 693                                               &jx0,&jy0,&jz0);
 694
 695             /* Calculate displacement vector */
 696             dx00             = _mm_sub_ps(ix0,jx0);
 697             dy00             = _mm_sub_ps(iy0,jy0);
 698             dz00             = _mm_sub_ps(iz0,jz0);
 699
 700             /* Calculate squared distance and things based on it */
 701             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 702
 703             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 704
 705             /* Load parameters for j particles */
 706             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 707                                                               charge+jnrC+0,charge+jnrD+0);
 708             vdwjidx0A        = 2*vdwtype[jnrA+0];
 709             vdwjidx0B        = 2*vdwtype[jnrB+0];
 710             vdwjidx0C        = 2*vdwtype[jnrC+0];
 711             vdwjidx0D        = 2*vdwtype[jnrD+0];
 712
 713             /**************************
 714              * CALCULATE INTERACTIONS *
 715              **************************/
 716
 717             r00              = _mm_mul_ps(rsq00,rinv00);
 718             r00              = _mm_andnot_ps(dummy_mask,r00);
 719
 720             /* Compute parameters for interactions between i and j atoms */
 721             qq00             = _mm_mul_ps(iq0,jq0);
 722             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 723                                          vdwparam+vdwioffset0+vdwjidx0B,
 724                                          vdwparam+vdwioffset0+vdwjidx0C,
 725                                          vdwparam+vdwioffset0+vdwjidx0D,
 726                                          &c6_00,&c12_00);
 727
 728             /* Calculate table index by multiplying r with table scale and truncate to integer */
 729             rt               = _mm_mul_ps(r00,vftabscale);
 730             vfitab           = _mm_cvttps_epi32(rt);
 731 #ifdef __XOP__
 732             vfeps            = _mm_frcz_ps(rt);
 733 #else
 734             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 735 #endif
 736             twovfeps         = _mm_add_ps(vfeps,vfeps);
 737             vfitab           = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
 738
 739             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 740             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 741             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 742             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 743             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 744             _MM_TRANSPOSE4_PS(Y,F,G,H);
 745             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 746             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 747             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 748
 749             /* CUBIC SPLINE TABLE DISPERSION */
 750             vfitab           = _mm_add_epi32(vfitab,ifour);
 751             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 752             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 753             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 754             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 755             _MM_TRANSPOSE4_PS(Y,F,G,H);
 756             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 757             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 758             fvdw6            = _mm_mul_ps(c6_00,FF);
 759
 760             /* CUBIC SPLINE TABLE REPULSION */
 761             vfitab           = _mm_add_epi32(vfitab,ifour);
 762             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 763             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 764             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 765             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 766             _MM_TRANSPOSE4_PS(Y,F,G,H);
 767             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 768             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 769             fvdw12           = _mm_mul_ps(c12_00,FF);
 770             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 771
 772             fscal            = _mm_add_ps(felec,fvdw);
 773
 774             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 775
 776              /* Update vectorial force */
 777             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 778             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 779             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 780
 781             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 782             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 783             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 784             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 785             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 786                                                    _mm_mul_ps(dx00,fscal),
 787                                                    _mm_mul_ps(dy00,fscal),
 788                                                    _mm_mul_ps(dz00,fscal));
 789
 790             /* Inner loop uses 65 flops */
 791         }
 792
 793         /* End of innermost loop */
 794
 795         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 796                                               f+i_coord_offset,fshift+i_shift_offset);
 797
 798         /* Increment number of inner iterations */
 799         inneriter                  += j_index_end - j_index_start;
 800
 801         /* Outer loop uses 7 flops */
 802     }
 803
 804     /* Increment number of outer iterations */
 805     outeriter        += nri;
 806
 807     /* Update outer/inner flops */
 808
 809     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*65);
 810 }