src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecGB_VdwLJ_GeomP1P1_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_ElecGB_VdwLJ_GeomP1P1_VF_avx_128_fma_single
  51  * Electrostatics interaction: GeneralizedBorn
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecGB_VdwLJ_GeomP1P1_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              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  85     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     __m128i          gbitab;
  90     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,twogbeps,dvdatmp;
  91     __m128           minushalf = _mm_set1_ps(-0.5);
  92     real             *invsqrta,*dvda,*gbtab;
  93     int              nvdwtype;
  94     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  95     int              *vdwtype;
  96     real             *vdwparam;
  97     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  98     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  99     __m128i          vfitab;
 100     __m128i          ifour       = _mm_set1_epi32(4);
 101     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 102     real             *vftab;
 103     __m128           dummy_mask,cutoff_mask;
 104     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 105     __m128           one     = _mm_set1_ps(1.0);
 106     __m128           two     = _mm_set1_ps(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_ps(fr->ic->epsfac);
 119     charge           = mdatoms->chargeA;
 120     nvdwtype         = fr->ntype;
 121     vdwparam         = fr->nbfp;
 122     vdwtype          = mdatoms->typeA;
 123
 124     invsqrta         = fr->invsqrta;
 125     dvda             = fr->dvda;
 126     gbtabscale       = _mm_set1_ps(fr->gbtab->scale);
 127     gbtab            = fr->gbtab->data;
 128     gbinvepsdiff     = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 129
 130     /* Avoid stupid compiler warnings */
 131     jnrA = jnrB = jnrC = jnrD = 0;
 132     j_coord_offsetA = 0;
 133     j_coord_offsetB = 0;
 134     j_coord_offsetC = 0;
 135     j_coord_offsetD = 0;
 136
 137     outeriter        = 0;
 138     inneriter        = 0;
 139
 140     for(iidx=0;iidx<4*DIM;iidx++)
 141     {
 142         scratch[iidx] = 0.0;
 143     }
 144
 145     /* Start outer loop over neighborlists */
 146     for(iidx=0; iidx<nri; iidx++)
 147     {
 148         /* Load shift vector for this list */
 149         i_shift_offset   = DIM*shiftidx[iidx];
 150
 151         /* Load limits for loop over neighbors */
 152         j_index_start    = jindex[iidx];
 153         j_index_end      = jindex[iidx+1];
 154
 155         /* Get outer coordinate index */
 156         inr              = iinr[iidx];
 157         i_coord_offset   = DIM*inr;
 158
 159         /* Load i particle coords and add shift vector */
 160         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 161
 162         fix0             = _mm_setzero_ps();
 163         fiy0             = _mm_setzero_ps();
 164         fiz0             = _mm_setzero_ps();
 165
 166         /* Load parameters for i particles */
 167         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 168         isai0            = _mm_load1_ps(invsqrta+inr+0);
 169         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 170
 171         /* Reset potential sums */
 172         velecsum         = _mm_setzero_ps();
 173         vgbsum           = _mm_setzero_ps();
 174         vvdwsum          = _mm_setzero_ps();
 175         dvdasum          = _mm_setzero_ps();
 176
 177         /* Start inner kernel loop */
 178         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 179         {
 180
 181             /* Get j neighbor index, and coordinate index */
 182             jnrA             = jjnr[jidx];
 183             jnrB             = jjnr[jidx+1];
 184             jnrC             = jjnr[jidx+2];
 185             jnrD             = jjnr[jidx+3];
 186             j_coord_offsetA  = DIM*jnrA;
 187             j_coord_offsetB  = DIM*jnrB;
 188             j_coord_offsetC  = DIM*jnrC;
 189             j_coord_offsetD  = DIM*jnrD;
 190
 191             /* load j atom coordinates */
 192             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 193                                               x+j_coord_offsetC,x+j_coord_offsetD,
 194                                               &jx0,&jy0,&jz0);
 195
 196             /* Calculate displacement vector */
 197             dx00             = _mm_sub_ps(ix0,jx0);
 198             dy00             = _mm_sub_ps(iy0,jy0);
 199             dz00             = _mm_sub_ps(iz0,jz0);
 200
 201             /* Calculate squared distance and things based on it */
 202             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 203
 204             rinv00           = avx128fma_invsqrt_f(rsq00);
 205
 206             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 207
 208             /* Load parameters for j particles */
 209             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 210                                                               charge+jnrC+0,charge+jnrD+0);
 211             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 212                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 213             vdwjidx0A        = 2*vdwtype[jnrA+0];
 214             vdwjidx0B        = 2*vdwtype[jnrB+0];
 215             vdwjidx0C        = 2*vdwtype[jnrC+0];
 216             vdwjidx0D        = 2*vdwtype[jnrD+0];
 217
 218             /**************************
 219              * CALCULATE INTERACTIONS *
 220              **************************/
 221
 222             r00              = _mm_mul_ps(rsq00,rinv00);
 223
 224             /* Compute parameters for interactions between i and j atoms */
 225             qq00             = _mm_mul_ps(iq0,jq0);
 226             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 227                                          vdwparam+vdwioffset0+vdwjidx0B,
 228                                          vdwparam+vdwioffset0+vdwjidx0C,
 229                                          vdwparam+vdwioffset0+vdwjidx0D,
 230                                          &c6_00,&c12_00);
 231
 232             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 233             isaprod          = _mm_mul_ps(isai0,isaj0);
 234             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 235             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 236
 237             /* Calculate generalized born table index - this is a separate table from the normal one,
 238              * but we use the same procedure by multiplying r with scale and truncating to integer.
 239              */
 240             rt               = _mm_mul_ps(r00,gbscale);
 241             gbitab           = _mm_cvttps_epi32(rt);
 242 #ifdef __XOP__
 243             gbeps            = _mm_frcz_ps(rt);
 244 #else
 245             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 246 #endif
 247             gbitab           = _mm_slli_epi32(gbitab,2);
 248
 249             Y                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
 250             F                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
 251             G                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
 252             H                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
 253             _MM_TRANSPOSE4_PS(Y,F,G,H);
 254             Fp               = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
 255             VV               = _mm_macc_ps(gbeps,Fp,Y);
 256             vgb              = _mm_mul_ps(gbqqfactor,VV);
 257
 258             twogbeps         = _mm_add_ps(gbeps,gbeps);
 259             FF               = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
 260             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 261             dvdatmp          = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
 262             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 263             fjptrA           = dvda+jnrA;
 264             fjptrB           = dvda+jnrB;
 265             fjptrC           = dvda+jnrC;
 266             fjptrD           = dvda+jnrD;
 267             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 268             velec            = _mm_mul_ps(qq00,rinv00);
 269             felec            = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
 270
 271             /* LENNARD-JONES DISPERSION/REPULSION */
 272
 273             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 274             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 275             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 276             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 277             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 278
 279             /* Update potential sum for this i atom from the interaction with this j atom. */
 280             velecsum         = _mm_add_ps(velecsum,velec);
 281             vgbsum           = _mm_add_ps(vgbsum,vgb);
 282             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 283
 284             fscal            = _mm_add_ps(felec,fvdw);
 285
 286              /* Update vectorial force */
 287             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 288             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 289             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 290
 291             fjptrA             = f+j_coord_offsetA;
 292             fjptrB             = f+j_coord_offsetB;
 293             fjptrC             = f+j_coord_offsetC;
 294             fjptrD             = f+j_coord_offsetD;
 295             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 296                                                    _mm_mul_ps(dx00,fscal),
 297                                                    _mm_mul_ps(dy00,fscal),
 298                                                    _mm_mul_ps(dz00,fscal));
 299
 300             /* Inner loop uses 74 flops */
 301         }
 302
 303         if(jidx<j_index_end)
 304         {
 305
 306             /* Get j neighbor index, and coordinate index */
 307             jnrlistA         = jjnr[jidx];
 308             jnrlistB         = jjnr[jidx+1];
 309             jnrlistC         = jjnr[jidx+2];
 310             jnrlistD         = jjnr[jidx+3];
 311             /* Sign of each element will be negative for non-real atoms.
 312              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 313              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 314              */
 315             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 316             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 317             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 318             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 319             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 320             j_coord_offsetA  = DIM*jnrA;
 321             j_coord_offsetB  = DIM*jnrB;
 322             j_coord_offsetC  = DIM*jnrC;
 323             j_coord_offsetD  = DIM*jnrD;
 324
 325             /* load j atom coordinates */
 326             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 327                                               x+j_coord_offsetC,x+j_coord_offsetD,
 328                                               &jx0,&jy0,&jz0);
 329
 330             /* Calculate displacement vector */
 331             dx00             = _mm_sub_ps(ix0,jx0);
 332             dy00             = _mm_sub_ps(iy0,jy0);
 333             dz00             = _mm_sub_ps(iz0,jz0);
 334
 335             /* Calculate squared distance and things based on it */
 336             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 337
 338             rinv00           = avx128fma_invsqrt_f(rsq00);
 339
 340             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 341
 342             /* Load parameters for j particles */
 343             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 344                                                               charge+jnrC+0,charge+jnrD+0);
 345             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 346                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 347             vdwjidx0A        = 2*vdwtype[jnrA+0];
 348             vdwjidx0B        = 2*vdwtype[jnrB+0];
 349             vdwjidx0C        = 2*vdwtype[jnrC+0];
 350             vdwjidx0D        = 2*vdwtype[jnrD+0];
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             r00              = _mm_mul_ps(rsq00,rinv00);
 357             r00              = _mm_andnot_ps(dummy_mask,r00);
 358
 359             /* Compute parameters for interactions between i and j atoms */
 360             qq00             = _mm_mul_ps(iq0,jq0);
 361             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 362                                          vdwparam+vdwioffset0+vdwjidx0B,
 363                                          vdwparam+vdwioffset0+vdwjidx0C,
 364                                          vdwparam+vdwioffset0+vdwjidx0D,
 365                                          &c6_00,&c12_00);
 366
 367             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 368             isaprod          = _mm_mul_ps(isai0,isaj0);
 369             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 370             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 371
 372             /* Calculate generalized born table index - this is a separate table from the normal one,
 373              * but we use the same procedure by multiplying r with scale and truncating to integer.
 374              */
 375             rt               = _mm_mul_ps(r00,gbscale);
 376             gbitab           = _mm_cvttps_epi32(rt);
 377 #ifdef __XOP__
 378             gbeps            = _mm_frcz_ps(rt);
 379 #else
 380             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 381 #endif
 382             gbitab           = _mm_slli_epi32(gbitab,2);
 383
 384             Y                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
 385             F                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
 386             G                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
 387             H                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
 388             _MM_TRANSPOSE4_PS(Y,F,G,H);
 389             Fp               = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
 390             VV               = _mm_macc_ps(gbeps,Fp,Y);
 391             vgb              = _mm_mul_ps(gbqqfactor,VV);
 392
 393             twogbeps         = _mm_add_ps(gbeps,gbeps);
 394             FF               = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
 395             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 396             dvdatmp          = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
 397             dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
 398             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 399             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
 400             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 401             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 402             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 403             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 404             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 405             velec            = _mm_mul_ps(qq00,rinv00);
 406             felec            = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
 407
 408             /* LENNARD-JONES DISPERSION/REPULSION */
 409
 410             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 411             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 412             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 413             vvdw             = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
 414             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 415
 416             /* Update potential sum for this i atom from the interaction with this j atom. */
 417             velec            = _mm_andnot_ps(dummy_mask,velec);
 418             velecsum         = _mm_add_ps(velecsum,velec);
 419             vgb              = _mm_andnot_ps(dummy_mask,vgb);
 420             vgbsum           = _mm_add_ps(vgbsum,vgb);
 421             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 422             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 423
 424             fscal            = _mm_add_ps(felec,fvdw);
 425
 426             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 427
 428              /* Update vectorial force */
 429             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 430             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 431             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 432
 433             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 434             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 435             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 436             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 437             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 438                                                    _mm_mul_ps(dx00,fscal),
 439                                                    _mm_mul_ps(dy00,fscal),
 440                                                    _mm_mul_ps(dz00,fscal));
 441
 442             /* Inner loop uses 75 flops */
 443         }
 444
 445         /* End of innermost loop */
 446
 447         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 448                                               f+i_coord_offset,fshift+i_shift_offset);
 449
 450         ggid                        = gid[iidx];
 451         /* Update potential energies */
 452         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 453         gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
 454         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 455         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 456         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 457
 458         /* Increment number of inner iterations */
 459         inneriter                  += j_index_end - j_index_start;
 460
 461         /* Outer loop uses 10 flops */
 462     }
 463
 464     /* Increment number of outer iterations */
 465     outeriter        += nri;
 466
 467     /* Update outer/inner flops */
 468
 469     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*75);
 470 }
 471 /*
 472  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_128_fma_single
 473  * Electrostatics interaction: GeneralizedBorn
 474  * VdW interaction:            LennardJones
 475  * Geometry:                   Particle-Particle
 476  * Calculate force/pot:        Force
 477  */
 478 void
 479 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_128_fma_single
 480                     (t_nblist                    * gmx_restrict       nlist,
 481                      rvec                        * gmx_restrict          xx,
 482                      rvec                        * gmx_restrict          ff,
 483                      struct t_forcerec           * gmx_restrict          fr,
 484                      t_mdatoms                   * gmx_restrict     mdatoms,
 485                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 486                      t_nrnb                      * gmx_restrict        nrnb)
 487 {
 488     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 489      * just 0 for non-waters.
 490      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 491      * jnr indices corresponding to data put in the four positions in the SIMD register.
 492      */
 493     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 494     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 495     int              jnrA,jnrB,jnrC,jnrD;
 496     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 497     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 498     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 499     real             rcutoff_scalar;
 500     real             *shiftvec,*fshift,*x,*f;
 501     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 502     real             scratch[4*DIM];
 503     __m128           fscal,rcutoff,rcutoff2,jidxall;
 504     int              vdwioffset0;
 505     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 506     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 507     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 508     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 509     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 510     real             *charge;
 511     __m128i          gbitab;
 512     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,twogbeps,dvdatmp;
 513     __m128           minushalf = _mm_set1_ps(-0.5);
 514     real             *invsqrta,*dvda,*gbtab;
 515     int              nvdwtype;
 516     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 517     int              *vdwtype;
 518     real             *vdwparam;
 519     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 520     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 521     __m128i          vfitab;
 522     __m128i          ifour       = _mm_set1_epi32(4);
 523     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 524     real             *vftab;
 525     __m128           dummy_mask,cutoff_mask;
 526     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 527     __m128           one     = _mm_set1_ps(1.0);
 528     __m128           two     = _mm_set1_ps(2.0);
 529     x                = xx[0];
 530     f                = ff[0];
 531
 532     nri              = nlist->nri;
 533     iinr             = nlist->iinr;
 534     jindex           = nlist->jindex;
 535     jjnr             = nlist->jjnr;
 536     shiftidx         = nlist->shift;
 537     gid              = nlist->gid;
 538     shiftvec         = fr->shift_vec[0];
 539     fshift           = fr->fshift[0];
 540     facel            = _mm_set1_ps(fr->ic->epsfac);
 541     charge           = mdatoms->chargeA;
 542     nvdwtype         = fr->ntype;
 543     vdwparam         = fr->nbfp;
 544     vdwtype          = mdatoms->typeA;
 545
 546     invsqrta         = fr->invsqrta;
 547     dvda             = fr->dvda;
 548     gbtabscale       = _mm_set1_ps(fr->gbtab->scale);
 549     gbtab            = fr->gbtab->data;
 550     gbinvepsdiff     = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 551
 552     /* Avoid stupid compiler warnings */
 553     jnrA = jnrB = jnrC = jnrD = 0;
 554     j_coord_offsetA = 0;
 555     j_coord_offsetB = 0;
 556     j_coord_offsetC = 0;
 557     j_coord_offsetD = 0;
 558
 559     outeriter        = 0;
 560     inneriter        = 0;
 561
 562     for(iidx=0;iidx<4*DIM;iidx++)
 563     {
 564         scratch[iidx] = 0.0;
 565     }
 566
 567     /* Start outer loop over neighborlists */
 568     for(iidx=0; iidx<nri; iidx++)
 569     {
 570         /* Load shift vector for this list */
 571         i_shift_offset   = DIM*shiftidx[iidx];
 572
 573         /* Load limits for loop over neighbors */
 574         j_index_start    = jindex[iidx];
 575         j_index_end      = jindex[iidx+1];
 576
 577         /* Get outer coordinate index */
 578         inr              = iinr[iidx];
 579         i_coord_offset   = DIM*inr;
 580
 581         /* Load i particle coords and add shift vector */
 582         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 583
 584         fix0             = _mm_setzero_ps();
 585         fiy0             = _mm_setzero_ps();
 586         fiz0             = _mm_setzero_ps();
 587
 588         /* Load parameters for i particles */
 589         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 590         isai0            = _mm_load1_ps(invsqrta+inr+0);
 591         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 592
 593         dvdasum          = _mm_setzero_ps();
 594
 595         /* Start inner kernel loop */
 596         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 597         {
 598
 599             /* Get j neighbor index, and coordinate index */
 600             jnrA             = jjnr[jidx];
 601             jnrB             = jjnr[jidx+1];
 602             jnrC             = jjnr[jidx+2];
 603             jnrD             = jjnr[jidx+3];
 604             j_coord_offsetA  = DIM*jnrA;
 605             j_coord_offsetB  = DIM*jnrB;
 606             j_coord_offsetC  = DIM*jnrC;
 607             j_coord_offsetD  = DIM*jnrD;
 608
 609             /* load j atom coordinates */
 610             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 611                                               x+j_coord_offsetC,x+j_coord_offsetD,
 612                                               &jx0,&jy0,&jz0);
 613
 614             /* Calculate displacement vector */
 615             dx00             = _mm_sub_ps(ix0,jx0);
 616             dy00             = _mm_sub_ps(iy0,jy0);
 617             dz00             = _mm_sub_ps(iz0,jz0);
 618
 619             /* Calculate squared distance and things based on it */
 620             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 621
 622             rinv00           = avx128fma_invsqrt_f(rsq00);
 623
 624             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 625
 626             /* Load parameters for j particles */
 627             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 628                                                               charge+jnrC+0,charge+jnrD+0);
 629             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 630                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 631             vdwjidx0A        = 2*vdwtype[jnrA+0];
 632             vdwjidx0B        = 2*vdwtype[jnrB+0];
 633             vdwjidx0C        = 2*vdwtype[jnrC+0];
 634             vdwjidx0D        = 2*vdwtype[jnrD+0];
 635
 636             /**************************
 637              * CALCULATE INTERACTIONS *
 638              **************************/
 639
 640             r00              = _mm_mul_ps(rsq00,rinv00);
 641
 642             /* Compute parameters for interactions between i and j atoms */
 643             qq00             = _mm_mul_ps(iq0,jq0);
 644             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 645                                          vdwparam+vdwioffset0+vdwjidx0B,
 646                                          vdwparam+vdwioffset0+vdwjidx0C,
 647                                          vdwparam+vdwioffset0+vdwjidx0D,
 648                                          &c6_00,&c12_00);
 649
 650             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 651             isaprod          = _mm_mul_ps(isai0,isaj0);
 652             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 653             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 654
 655             /* Calculate generalized born table index - this is a separate table from the normal one,
 656              * but we use the same procedure by multiplying r with scale and truncating to integer.
 657              */
 658             rt               = _mm_mul_ps(r00,gbscale);
 659             gbitab           = _mm_cvttps_epi32(rt);
 660 #ifdef __XOP__
 661             gbeps            = _mm_frcz_ps(rt);
 662 #else
 663             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 664 #endif
 665             gbitab           = _mm_slli_epi32(gbitab,2);
 666
 667             Y                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
 668             F                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
 669             G                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
 670             H                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
 671             _MM_TRANSPOSE4_PS(Y,F,G,H);
 672             Fp               = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
 673             VV               = _mm_macc_ps(gbeps,Fp,Y);
 674             vgb              = _mm_mul_ps(gbqqfactor,VV);
 675
 676             twogbeps         = _mm_add_ps(gbeps,gbeps);
 677             FF               = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
 678             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 679             dvdatmp          = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
 680             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 681             fjptrA           = dvda+jnrA;
 682             fjptrB           = dvda+jnrB;
 683             fjptrC           = dvda+jnrC;
 684             fjptrD           = dvda+jnrD;
 685             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 686             velec            = _mm_mul_ps(qq00,rinv00);
 687             felec            = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
 688
 689             /* LENNARD-JONES DISPERSION/REPULSION */
 690
 691             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 692             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 693
 694             fscal            = _mm_add_ps(felec,fvdw);
 695
 696              /* Update vectorial force */
 697             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 698             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 699             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 700
 701             fjptrA             = f+j_coord_offsetA;
 702             fjptrB             = f+j_coord_offsetB;
 703             fjptrC             = f+j_coord_offsetC;
 704             fjptrD             = f+j_coord_offsetD;
 705             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 706                                                    _mm_mul_ps(dx00,fscal),
 707                                                    _mm_mul_ps(dy00,fscal),
 708                                                    _mm_mul_ps(dz00,fscal));
 709
 710             /* Inner loop uses 67 flops */
 711         }
 712
 713         if(jidx<j_index_end)
 714         {
 715
 716             /* Get j neighbor index, and coordinate index */
 717             jnrlistA         = jjnr[jidx];
 718             jnrlistB         = jjnr[jidx+1];
 719             jnrlistC         = jjnr[jidx+2];
 720             jnrlistD         = jjnr[jidx+3];
 721             /* Sign of each element will be negative for non-real atoms.
 722              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 723              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 724              */
 725             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 726             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 727             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 728             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 729             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 730             j_coord_offsetA  = DIM*jnrA;
 731             j_coord_offsetB  = DIM*jnrB;
 732             j_coord_offsetC  = DIM*jnrC;
 733             j_coord_offsetD  = DIM*jnrD;
 734
 735             /* load j atom coordinates */
 736             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 737                                               x+j_coord_offsetC,x+j_coord_offsetD,
 738                                               &jx0,&jy0,&jz0);
 739
 740             /* Calculate displacement vector */
 741             dx00             = _mm_sub_ps(ix0,jx0);
 742             dy00             = _mm_sub_ps(iy0,jy0);
 743             dz00             = _mm_sub_ps(iz0,jz0);
 744
 745             /* Calculate squared distance and things based on it */
 746             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 747
 748             rinv00           = avx128fma_invsqrt_f(rsq00);
 749
 750             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 751
 752             /* Load parameters for j particles */
 753             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 754                                                               charge+jnrC+0,charge+jnrD+0);
 755             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 756                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 757             vdwjidx0A        = 2*vdwtype[jnrA+0];
 758             vdwjidx0B        = 2*vdwtype[jnrB+0];
 759             vdwjidx0C        = 2*vdwtype[jnrC+0];
 760             vdwjidx0D        = 2*vdwtype[jnrD+0];
 761
 762             /**************************
 763              * CALCULATE INTERACTIONS *
 764              **************************/
 765
 766             r00              = _mm_mul_ps(rsq00,rinv00);
 767             r00              = _mm_andnot_ps(dummy_mask,r00);
 768
 769             /* Compute parameters for interactions between i and j atoms */
 770             qq00             = _mm_mul_ps(iq0,jq0);
 771             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 772                                          vdwparam+vdwioffset0+vdwjidx0B,
 773                                          vdwparam+vdwioffset0+vdwjidx0C,
 774                                          vdwparam+vdwioffset0+vdwjidx0D,
 775                                          &c6_00,&c12_00);
 776
 777             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 778             isaprod          = _mm_mul_ps(isai0,isaj0);
 779             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 780             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 781
 782             /* Calculate generalized born table index - this is a separate table from the normal one,
 783              * but we use the same procedure by multiplying r with scale and truncating to integer.
 784              */
 785             rt               = _mm_mul_ps(r00,gbscale);
 786             gbitab           = _mm_cvttps_epi32(rt);
 787 #ifdef __XOP__
 788             gbeps            = _mm_frcz_ps(rt);
 789 #else
 790             gbeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 791 #endif
 792             gbitab           = _mm_slli_epi32(gbitab,2);
 793
 794             Y                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
 795             F                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
 796             G                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
 797             H                = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
 798             _MM_TRANSPOSE4_PS(Y,F,G,H);
 799             Fp               = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
 800             VV               = _mm_macc_ps(gbeps,Fp,Y);
 801             vgb              = _mm_mul_ps(gbqqfactor,VV);
 802
 803             twogbeps         = _mm_add_ps(gbeps,gbeps);
 804             FF               = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
 805             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 806             dvdatmp          = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
 807             dvdatmp          = _mm_andnot_ps(dummy_mask,dvdatmp);
 808             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 809             /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
 810             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 811             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 812             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 813             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 814             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 815             velec            = _mm_mul_ps(qq00,rinv00);
 816             felec            = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
 817
 818             /* LENNARD-JONES DISPERSION/REPULSION */
 819
 820             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 821             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 822
 823             fscal            = _mm_add_ps(felec,fvdw);
 824
 825             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 826
 827              /* Update vectorial force */
 828             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 829             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 830             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 831
 832             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 833             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 834             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 835             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 836             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 837                                                    _mm_mul_ps(dx00,fscal),
 838                                                    _mm_mul_ps(dy00,fscal),
 839                                                    _mm_mul_ps(dz00,fscal));
 840
 841             /* Inner loop uses 68 flops */
 842         }
 843
 844         /* End of innermost loop */
 845
 846         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 847                                               f+i_coord_offset,fshift+i_shift_offset);
 848
 849         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 850         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 851
 852         /* Increment number of inner iterations */
 853         inneriter                  += j_index_end - j_index_start;
 854
 855         /* Outer loop uses 7 flops */
 856     }
 857
 858     /* Increment number of outer iterations */
 859     outeriter        += nri;
 860
 861     /* Update outer/inner flops */
 862
 863     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*68);
 864 }