src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_sse4_1_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
  34 #include "kernelutil_x86_sse4_1_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_sse4_1_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_sse4_1_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 SSE, 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           tx,ty,tz,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,vftabscale,Y,F,G,H,Heps,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     krf              = _mm_set1_ps(fr->ic->k_rf);
 104     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 105     crf              = _mm_set1_ps(fr->ic->c_rf);
 106     nvdwtype         = fr->ntype;
 107     vdwparam         = fr->nbfp;
 108     vdwtype          = mdatoms->typeA;
 109
 110     vftab            = kernel_data->table_vdw->data;
 111     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 112
 113     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 114     rcutoff_scalar   = fr->rcoulomb;
 115     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 116     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 117
 118     /* Avoid stupid compiler warnings */
 119     jnrA = jnrB = jnrC = jnrD = 0;
 120     j_coord_offsetA = 0;
 121     j_coord_offsetB = 0;
 122     j_coord_offsetC = 0;
 123     j_coord_offsetD = 0;
 124
 125     outeriter        = 0;
 126     inneriter        = 0;
 127
 128     for(iidx=0;iidx<4*DIM;iidx++)
 129     {
 130         scratch[iidx] = 0.0;
 131     }
 132
 133     /* Start outer loop over neighborlists */
 134     for(iidx=0; iidx<nri; iidx++)
 135     {
 136         /* Load shift vector for this list */
 137         i_shift_offset   = DIM*shiftidx[iidx];
 138
 139         /* Load limits for loop over neighbors */
 140         j_index_start    = jindex[iidx];
 141         j_index_end      = jindex[iidx+1];
 142
 143         /* Get outer coordinate index */
 144         inr              = iinr[iidx];
 145         i_coord_offset   = DIM*inr;
 146
 147         /* Load i particle coords and add shift vector */
 148         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 149
 150         fix0             = _mm_setzero_ps();
 151         fiy0             = _mm_setzero_ps();
 152         fiz0             = _mm_setzero_ps();
 153
 154         /* Load parameters for i particles */
 155         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 156         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 157
 158         /* Reset potential sums */
 159         velecsum         = _mm_setzero_ps();
 160         vvdwsum          = _mm_setzero_ps();
 161
 162         /* Start inner kernel loop */
 163         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 164         {
 165
 166             /* Get j neighbor index, and coordinate index */
 167             jnrA             = jjnr[jidx];
 168             jnrB             = jjnr[jidx+1];
 169             jnrC             = jjnr[jidx+2];
 170             jnrD             = jjnr[jidx+3];
 171             j_coord_offsetA  = DIM*jnrA;
 172             j_coord_offsetB  = DIM*jnrB;
 173             j_coord_offsetC  = DIM*jnrC;
 174             j_coord_offsetD  = DIM*jnrD;
 175
 176             /* load j atom coordinates */
 177             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 178                                               x+j_coord_offsetC,x+j_coord_offsetD,
 179                                               &jx0,&jy0,&jz0);
 180
 181             /* Calculate displacement vector */
 182             dx00             = _mm_sub_ps(ix0,jx0);
 183             dy00             = _mm_sub_ps(iy0,jy0);
 184             dz00             = _mm_sub_ps(iz0,jz0);
 185
 186             /* Calculate squared distance and things based on it */
 187             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 188
 189             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 190
 191             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 192
 193             /* Load parameters for j particles */
 194             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 195                                                               charge+jnrC+0,charge+jnrD+0);
 196             vdwjidx0A        = 2*vdwtype[jnrA+0];
 197             vdwjidx0B        = 2*vdwtype[jnrB+0];
 198             vdwjidx0C        = 2*vdwtype[jnrC+0];
 199             vdwjidx0D        = 2*vdwtype[jnrD+0];
 200
 201             /**************************
 202              * CALCULATE INTERACTIONS *
 203              **************************/
 204
 205             if (gmx_mm_any_lt(rsq00,rcutoff2))
 206             {
 207
 208             r00              = _mm_mul_ps(rsq00,rinv00);
 209
 210             /* Compute parameters for interactions between i and j atoms */
 211             qq00             = _mm_mul_ps(iq0,jq0);
 212             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 213                                          vdwparam+vdwioffset0+vdwjidx0B,
 214                                          vdwparam+vdwioffset0+vdwjidx0C,
 215                                          vdwparam+vdwioffset0+vdwjidx0D,
 216                                          &c6_00,&c12_00);
 217
 218             /* Calculate table index by multiplying r with table scale and truncate to integer */
 219             rt               = _mm_mul_ps(r00,vftabscale);
 220             vfitab           = _mm_cvttps_epi32(rt);
 221             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 222             vfitab           = _mm_slli_epi32(vfitab,3);
 223
 224             /* REACTION-FIELD ELECTROSTATICS */
 225             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 226             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 227
 228             /* CUBIC SPLINE TABLE DISPERSION */
 229             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 230             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 231             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 232             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 233             _MM_TRANSPOSE4_PS(Y,F,G,H);
 234             Heps             = _mm_mul_ps(vfeps,H);
 235             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 236             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 237             vvdw6            = _mm_mul_ps(c6_00,VV);
 238             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 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 + gmx_mm_extract_epi32(vfitab,0) );
 244             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 245             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 246             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 247             _MM_TRANSPOSE4_PS(Y,F,G,H);
 248             Heps             = _mm_mul_ps(vfeps,H);
 249             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 250             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 251             vvdw12           = _mm_mul_ps(c12_00,VV);
 252             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 253             fvdw12           = _mm_mul_ps(c12_00,FF);
 254             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 255             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 256
 257             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 258
 259             /* Update potential sum for this i atom from the interaction with this j atom. */
 260             velec            = _mm_and_ps(velec,cutoff_mask);
 261             velecsum         = _mm_add_ps(velecsum,velec);
 262             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 263             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 264
 265             fscal            = _mm_add_ps(felec,fvdw);
 266
 267             fscal            = _mm_and_ps(fscal,cutoff_mask);
 268
 269             /* Calculate temporary vectorial force */
 270             tx               = _mm_mul_ps(fscal,dx00);
 271             ty               = _mm_mul_ps(fscal,dy00);
 272             tz               = _mm_mul_ps(fscal,dz00);
 273
 274             /* Update vectorial force */
 275             fix0             = _mm_add_ps(fix0,tx);
 276             fiy0             = _mm_add_ps(fiy0,ty);
 277             fiz0             = _mm_add_ps(fiz0,tz);
 278
 279             fjptrA             = f+j_coord_offsetA;
 280             fjptrB             = f+j_coord_offsetB;
 281             fjptrC             = f+j_coord_offsetC;
 282             fjptrD             = f+j_coord_offsetD;
 283             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 284
 285             }
 286
 287             /* Inner loop uses 72 flops */
 288         }
 289
 290         if(jidx<j_index_end)
 291         {
 292
 293             /* Get j neighbor index, and coordinate index */
 294             jnrlistA         = jjnr[jidx];
 295             jnrlistB         = jjnr[jidx+1];
 296             jnrlistC         = jjnr[jidx+2];
 297             jnrlistD         = jjnr[jidx+3];
 298             /* Sign of each element will be negative for non-real atoms.
 299              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 300              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 301              */
 302             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 303             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 304             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 305             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 306             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 307             j_coord_offsetA  = DIM*jnrA;
 308             j_coord_offsetB  = DIM*jnrB;
 309             j_coord_offsetC  = DIM*jnrC;
 310             j_coord_offsetD  = DIM*jnrD;
 311
 312             /* load j atom coordinates */
 313             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 314                                               x+j_coord_offsetC,x+j_coord_offsetD,
 315                                               &jx0,&jy0,&jz0);
 316
 317             /* Calculate displacement vector */
 318             dx00             = _mm_sub_ps(ix0,jx0);
 319             dy00             = _mm_sub_ps(iy0,jy0);
 320             dz00             = _mm_sub_ps(iz0,jz0);
 321
 322             /* Calculate squared distance and things based on it */
 323             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 324
 325             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 326
 327             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 328
 329             /* Load parameters for j particles */
 330             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 331                                                               charge+jnrC+0,charge+jnrD+0);
 332             vdwjidx0A        = 2*vdwtype[jnrA+0];
 333             vdwjidx0B        = 2*vdwtype[jnrB+0];
 334             vdwjidx0C        = 2*vdwtype[jnrC+0];
 335             vdwjidx0D        = 2*vdwtype[jnrD+0];
 336
 337             /**************************
 338              * CALCULATE INTERACTIONS *
 339              **************************/
 340
 341             if (gmx_mm_any_lt(rsq00,rcutoff2))
 342             {
 343
 344             r00              = _mm_mul_ps(rsq00,rinv00);
 345             r00              = _mm_andnot_ps(dummy_mask,r00);
 346
 347             /* Compute parameters for interactions between i and j atoms */
 348             qq00             = _mm_mul_ps(iq0,jq0);
 349             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 350                                          vdwparam+vdwioffset0+vdwjidx0B,
 351                                          vdwparam+vdwioffset0+vdwjidx0C,
 352                                          vdwparam+vdwioffset0+vdwjidx0D,
 353                                          &c6_00,&c12_00);
 354
 355             /* Calculate table index by multiplying r with table scale and truncate to integer */
 356             rt               = _mm_mul_ps(r00,vftabscale);
 357             vfitab           = _mm_cvttps_epi32(rt);
 358             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 359             vfitab           = _mm_slli_epi32(vfitab,3);
 360
 361             /* REACTION-FIELD ELECTROSTATICS */
 362             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 363             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 364
 365             /* CUBIC SPLINE TABLE DISPERSION */
 366             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 367             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 368             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 369             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 370             _MM_TRANSPOSE4_PS(Y,F,G,H);
 371             Heps             = _mm_mul_ps(vfeps,H);
 372             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 373             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 374             vvdw6            = _mm_mul_ps(c6_00,VV);
 375             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 376             fvdw6            = _mm_mul_ps(c6_00,FF);
 377
 378             /* CUBIC SPLINE TABLE REPULSION */
 379             vfitab           = _mm_add_epi32(vfitab,ifour);
 380             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 381             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 382             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 383             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 384             _MM_TRANSPOSE4_PS(Y,F,G,H);
 385             Heps             = _mm_mul_ps(vfeps,H);
 386             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 387             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 388             vvdw12           = _mm_mul_ps(c12_00,VV);
 389             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 390             fvdw12           = _mm_mul_ps(c12_00,FF);
 391             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 392             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 393
 394             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 395
 396             /* Update potential sum for this i atom from the interaction with this j atom. */
 397             velec            = _mm_and_ps(velec,cutoff_mask);
 398             velec            = _mm_andnot_ps(dummy_mask,velec);
 399             velecsum         = _mm_add_ps(velecsum,velec);
 400             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 401             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 402             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 403
 404             fscal            = _mm_add_ps(felec,fvdw);
 405
 406             fscal            = _mm_and_ps(fscal,cutoff_mask);
 407
 408             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 409
 410             /* Calculate temporary vectorial force */
 411             tx               = _mm_mul_ps(fscal,dx00);
 412             ty               = _mm_mul_ps(fscal,dy00);
 413             tz               = _mm_mul_ps(fscal,dz00);
 414
 415             /* Update vectorial force */
 416             fix0             = _mm_add_ps(fix0,tx);
 417             fiy0             = _mm_add_ps(fiy0,ty);
 418             fiz0             = _mm_add_ps(fiz0,tz);
 419
 420             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 421             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 422             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 423             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 424             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 425
 426             }
 427
 428             /* Inner loop uses 73 flops */
 429         }
 430
 431         /* End of innermost loop */
 432
 433         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 434                                               f+i_coord_offset,fshift+i_shift_offset);
 435
 436         ggid                        = gid[iidx];
 437         /* Update potential energies */
 438         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 439         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 440
 441         /* Increment number of inner iterations */
 442         inneriter                  += j_index_end - j_index_start;
 443
 444         /* Outer loop uses 9 flops */
 445     }
 446
 447     /* Increment number of outer iterations */
 448     outeriter        += nri;
 449
 450     /* Update outer/inner flops */
 451
 452     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
 453 }
 454 /*
 455  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sse4_1_single
 456  * Electrostatics interaction: ReactionField
 457  * VdW interaction:            CubicSplineTable
 458  * Geometry:                   Particle-Particle
 459  * Calculate force/pot:        Force
 460  */
 461 void
 462 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sse4_1_single
 463                     (t_nblist * gmx_restrict                nlist,
 464                      rvec * gmx_restrict                    xx,
 465                      rvec * gmx_restrict                    ff,
 466                      t_forcerec * gmx_restrict              fr,
 467                      t_mdatoms * gmx_restrict               mdatoms,
 468                      nb_kernel_data_t * gmx_restrict        kernel_data,
 469                      t_nrnb * gmx_restrict                  nrnb)
 470 {
 471     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 472      * just 0 for non-waters.
 473      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 474      * jnr indices corresponding to data put in the four positions in the SIMD register.
 475      */
 476     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 477     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 478     int              jnrA,jnrB,jnrC,jnrD;
 479     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 480     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 481     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 482     real             rcutoff_scalar;
 483     real             *shiftvec,*fshift,*x,*f;
 484     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 485     real             scratch[4*DIM];
 486     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 487     int              vdwioffset0;
 488     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 489     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 490     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 491     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 492     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 493     real             *charge;
 494     int              nvdwtype;
 495     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 496     int              *vdwtype;
 497     real             *vdwparam;
 498     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 499     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 500     __m128i          vfitab;
 501     __m128i          ifour       = _mm_set1_epi32(4);
 502     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 503     real             *vftab;
 504     __m128           dummy_mask,cutoff_mask;
 505     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 506     __m128           one     = _mm_set1_ps(1.0);
 507     __m128           two     = _mm_set1_ps(2.0);
 508     x                = xx[0];
 509     f                = ff[0];
 510
 511     nri              = nlist->nri;
 512     iinr             = nlist->iinr;
 513     jindex           = nlist->jindex;
 514     jjnr             = nlist->jjnr;
 515     shiftidx         = nlist->shift;
 516     gid              = nlist->gid;
 517     shiftvec         = fr->shift_vec[0];
 518     fshift           = fr->fshift[0];
 519     facel            = _mm_set1_ps(fr->epsfac);
 520     charge           = mdatoms->chargeA;
 521     krf              = _mm_set1_ps(fr->ic->k_rf);
 522     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 523     crf              = _mm_set1_ps(fr->ic->c_rf);
 524     nvdwtype         = fr->ntype;
 525     vdwparam         = fr->nbfp;
 526     vdwtype          = mdatoms->typeA;
 527
 528     vftab            = kernel_data->table_vdw->data;
 529     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 530
 531     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 532     rcutoff_scalar   = fr->rcoulomb;
 533     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 534     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 535
 536     /* Avoid stupid compiler warnings */
 537     jnrA = jnrB = jnrC = jnrD = 0;
 538     j_coord_offsetA = 0;
 539     j_coord_offsetB = 0;
 540     j_coord_offsetC = 0;
 541     j_coord_offsetD = 0;
 542
 543     outeriter        = 0;
 544     inneriter        = 0;
 545
 546     for(iidx=0;iidx<4*DIM;iidx++)
 547     {
 548         scratch[iidx] = 0.0;
 549     }
 550
 551     /* Start outer loop over neighborlists */
 552     for(iidx=0; iidx<nri; iidx++)
 553     {
 554         /* Load shift vector for this list */
 555         i_shift_offset   = DIM*shiftidx[iidx];
 556
 557         /* Load limits for loop over neighbors */
 558         j_index_start    = jindex[iidx];
 559         j_index_end      = jindex[iidx+1];
 560
 561         /* Get outer coordinate index */
 562         inr              = iinr[iidx];
 563         i_coord_offset   = DIM*inr;
 564
 565         /* Load i particle coords and add shift vector */
 566         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 567
 568         fix0             = _mm_setzero_ps();
 569         fiy0             = _mm_setzero_ps();
 570         fiz0             = _mm_setzero_ps();
 571
 572         /* Load parameters for i particles */
 573         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 574         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 575
 576         /* Start inner kernel loop */
 577         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 578         {
 579
 580             /* Get j neighbor index, and coordinate index */
 581             jnrA             = jjnr[jidx];
 582             jnrB             = jjnr[jidx+1];
 583             jnrC             = jjnr[jidx+2];
 584             jnrD             = jjnr[jidx+3];
 585             j_coord_offsetA  = DIM*jnrA;
 586             j_coord_offsetB  = DIM*jnrB;
 587             j_coord_offsetC  = DIM*jnrC;
 588             j_coord_offsetD  = DIM*jnrD;
 589
 590             /* load j atom coordinates */
 591             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 592                                               x+j_coord_offsetC,x+j_coord_offsetD,
 593                                               &jx0,&jy0,&jz0);
 594
 595             /* Calculate displacement vector */
 596             dx00             = _mm_sub_ps(ix0,jx0);
 597             dy00             = _mm_sub_ps(iy0,jy0);
 598             dz00             = _mm_sub_ps(iz0,jz0);
 599
 600             /* Calculate squared distance and things based on it */
 601             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 602
 603             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 604
 605             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 606
 607             /* Load parameters for j particles */
 608             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 609                                                               charge+jnrC+0,charge+jnrD+0);
 610             vdwjidx0A        = 2*vdwtype[jnrA+0];
 611             vdwjidx0B        = 2*vdwtype[jnrB+0];
 612             vdwjidx0C        = 2*vdwtype[jnrC+0];
 613             vdwjidx0D        = 2*vdwtype[jnrD+0];
 614
 615             /**************************
 616              * CALCULATE INTERACTIONS *
 617              **************************/
 618
 619             if (gmx_mm_any_lt(rsq00,rcutoff2))
 620             {
 621
 622             r00              = _mm_mul_ps(rsq00,rinv00);
 623
 624             /* Compute parameters for interactions between i and j atoms */
 625             qq00             = _mm_mul_ps(iq0,jq0);
 626             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 627                                          vdwparam+vdwioffset0+vdwjidx0B,
 628                                          vdwparam+vdwioffset0+vdwjidx0C,
 629                                          vdwparam+vdwioffset0+vdwjidx0D,
 630                                          &c6_00,&c12_00);
 631
 632             /* Calculate table index by multiplying r with table scale and truncate to integer */
 633             rt               = _mm_mul_ps(r00,vftabscale);
 634             vfitab           = _mm_cvttps_epi32(rt);
 635             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 636             vfitab           = _mm_slli_epi32(vfitab,3);
 637
 638             /* REACTION-FIELD ELECTROSTATICS */
 639             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 640
 641             /* CUBIC SPLINE TABLE DISPERSION */
 642             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 643             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 644             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 645             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 646             _MM_TRANSPOSE4_PS(Y,F,G,H);
 647             Heps             = _mm_mul_ps(vfeps,H);
 648             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 649             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 650             fvdw6            = _mm_mul_ps(c6_00,FF);
 651
 652             /* CUBIC SPLINE TABLE REPULSION */
 653             vfitab           = _mm_add_epi32(vfitab,ifour);
 654             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 655             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 656             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 657             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 658             _MM_TRANSPOSE4_PS(Y,F,G,H);
 659             Heps             = _mm_mul_ps(vfeps,H);
 660             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 661             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 662             fvdw12           = _mm_mul_ps(c12_00,FF);
 663             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 664
 665             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 666
 667             fscal            = _mm_add_ps(felec,fvdw);
 668
 669             fscal            = _mm_and_ps(fscal,cutoff_mask);
 670
 671             /* Calculate temporary vectorial force */
 672             tx               = _mm_mul_ps(fscal,dx00);
 673             ty               = _mm_mul_ps(fscal,dy00);
 674             tz               = _mm_mul_ps(fscal,dz00);
 675
 676             /* Update vectorial force */
 677             fix0             = _mm_add_ps(fix0,tx);
 678             fiy0             = _mm_add_ps(fiy0,ty);
 679             fiz0             = _mm_add_ps(fiz0,tz);
 680
 681             fjptrA             = f+j_coord_offsetA;
 682             fjptrB             = f+j_coord_offsetB;
 683             fjptrC             = f+j_coord_offsetC;
 684             fjptrD             = f+j_coord_offsetD;
 685             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 686
 687             }
 688
 689             /* Inner loop uses 57 flops */
 690         }
 691
 692         if(jidx<j_index_end)
 693         {
 694
 695             /* Get j neighbor index, and coordinate index */
 696             jnrlistA         = jjnr[jidx];
 697             jnrlistB         = jjnr[jidx+1];
 698             jnrlistC         = jjnr[jidx+2];
 699             jnrlistD         = jjnr[jidx+3];
 700             /* Sign of each element will be negative for non-real atoms.
 701              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 702              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 703              */
 704             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 705             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 706             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 707             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 708             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 709             j_coord_offsetA  = DIM*jnrA;
 710             j_coord_offsetB  = DIM*jnrB;
 711             j_coord_offsetC  = DIM*jnrC;
 712             j_coord_offsetD  = DIM*jnrD;
 713
 714             /* load j atom coordinates */
 715             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 716                                               x+j_coord_offsetC,x+j_coord_offsetD,
 717                                               &jx0,&jy0,&jz0);
 718
 719             /* Calculate displacement vector */
 720             dx00             = _mm_sub_ps(ix0,jx0);
 721             dy00             = _mm_sub_ps(iy0,jy0);
 722             dz00             = _mm_sub_ps(iz0,jz0);
 723
 724             /* Calculate squared distance and things based on it */
 725             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 726
 727             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 728
 729             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 730
 731             /* Load parameters for j particles */
 732             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 733                                                               charge+jnrC+0,charge+jnrD+0);
 734             vdwjidx0A        = 2*vdwtype[jnrA+0];
 735             vdwjidx0B        = 2*vdwtype[jnrB+0];
 736             vdwjidx0C        = 2*vdwtype[jnrC+0];
 737             vdwjidx0D        = 2*vdwtype[jnrD+0];
 738
 739             /**************************
 740              * CALCULATE INTERACTIONS *
 741              **************************/
 742
 743             if (gmx_mm_any_lt(rsq00,rcutoff2))
 744             {
 745
 746             r00              = _mm_mul_ps(rsq00,rinv00);
 747             r00              = _mm_andnot_ps(dummy_mask,r00);
 748
 749             /* Compute parameters for interactions between i and j atoms */
 750             qq00             = _mm_mul_ps(iq0,jq0);
 751             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 752                                          vdwparam+vdwioffset0+vdwjidx0B,
 753                                          vdwparam+vdwioffset0+vdwjidx0C,
 754                                          vdwparam+vdwioffset0+vdwjidx0D,
 755                                          &c6_00,&c12_00);
 756
 757             /* Calculate table index by multiplying r with table scale and truncate to integer */
 758             rt               = _mm_mul_ps(r00,vftabscale);
 759             vfitab           = _mm_cvttps_epi32(rt);
 760             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 761             vfitab           = _mm_slli_epi32(vfitab,3);
 762
 763             /* REACTION-FIELD ELECTROSTATICS */
 764             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 765
 766             /* CUBIC SPLINE TABLE DISPERSION */
 767             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 768             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 769             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 770             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 771             _MM_TRANSPOSE4_PS(Y,F,G,H);
 772             Heps             = _mm_mul_ps(vfeps,H);
 773             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 774             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 775             fvdw6            = _mm_mul_ps(c6_00,FF);
 776
 777             /* CUBIC SPLINE TABLE REPULSION */
 778             vfitab           = _mm_add_epi32(vfitab,ifour);
 779             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 780             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 781             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 782             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 783             _MM_TRANSPOSE4_PS(Y,F,G,H);
 784             Heps             = _mm_mul_ps(vfeps,H);
 785             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 786             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 787             fvdw12           = _mm_mul_ps(c12_00,FF);
 788             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 789
 790             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 791
 792             fscal            = _mm_add_ps(felec,fvdw);
 793
 794             fscal            = _mm_and_ps(fscal,cutoff_mask);
 795
 796             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 797
 798             /* Calculate temporary vectorial force */
 799             tx               = _mm_mul_ps(fscal,dx00);
 800             ty               = _mm_mul_ps(fscal,dy00);
 801             tz               = _mm_mul_ps(fscal,dz00);
 802
 803             /* Update vectorial force */
 804             fix0             = _mm_add_ps(fix0,tx);
 805             fiy0             = _mm_add_ps(fiy0,ty);
 806             fiz0             = _mm_add_ps(fiz0,tz);
 807
 808             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 809             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 810             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 811             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 812             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 813
 814             }
 815
 816             /* Inner loop uses 58 flops */
 817         }
 818
 819         /* End of innermost loop */
 820
 821         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 822                                               f+i_coord_offset,fshift+i_shift_offset);
 823
 824         /* Increment number of inner iterations */
 825         inneriter                  += j_index_end - j_index_start;
 826
 827         /* Outer loop uses 7 flops */
 828     }
 829
 830     /* Increment number of outer iterations */
 831     outeriter        += nri;
 832
 833     /* Update outer/inner flops */
 834
 835     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);
 836 }