src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecGB_VdwLJ_GeomP1P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse2_single
  38  * Electrostatics interaction: GeneralizedBorn
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse2_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     __m128i          gbitab;
  77     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
  78     __m128           minushalf = _mm_set1_ps(-0.5);
  79     real             *invsqrta,*dvda,*gbtab;
  80     int              nvdwtype;
  81     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  82     int              *vdwtype;
  83     real             *vdwparam;
  84     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  85     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  86     __m128i          vfitab;
  87     __m128i          ifour       = _mm_set1_epi32(4);
  88     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  89     real             *vftab;
  90     __m128           dummy_mask,cutoff_mask;
  91     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  92     __m128           one     = _mm_set1_ps(1.0);
  93     __m128           two     = _mm_set1_ps(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = _mm_set1_ps(fr->epsfac);
 106     charge           = mdatoms->chargeA;
 107     nvdwtype         = fr->ntype;
 108     vdwparam         = fr->nbfp;
 109     vdwtype          = mdatoms->typeA;
 110
 111     invsqrta         = fr->invsqrta;
 112     dvda             = fr->dvda;
 113     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 114     gbtab            = fr->gbtab.data;
 115     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 116
 117     /* Avoid stupid compiler warnings */
 118     jnrA = jnrB = jnrC = jnrD = 0;
 119     j_coord_offsetA = 0;
 120     j_coord_offsetB = 0;
 121     j_coord_offsetC = 0;
 122     j_coord_offsetD = 0;
 123
 124     outeriter        = 0;
 125     inneriter        = 0;
 126
 127     for(iidx=0;iidx<4*DIM;iidx++)
 128     {
 129         scratch[iidx] = 0.0;
 130     }
 131
 132     /* Start outer loop over neighborlists */
 133     for(iidx=0; iidx<nri; iidx++)
 134     {
 135         /* Load shift vector for this list */
 136         i_shift_offset   = DIM*shiftidx[iidx];
 137
 138         /* Load limits for loop over neighbors */
 139         j_index_start    = jindex[iidx];
 140         j_index_end      = jindex[iidx+1];
 141
 142         /* Get outer coordinate index */
 143         inr              = iinr[iidx];
 144         i_coord_offset   = DIM*inr;
 145
 146         /* Load i particle coords and add shift vector */
 147         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 148
 149         fix0             = _mm_setzero_ps();
 150         fiy0             = _mm_setzero_ps();
 151         fiz0             = _mm_setzero_ps();
 152
 153         /* Load parameters for i particles */
 154         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 155         isai0            = _mm_load1_ps(invsqrta+inr+0);
 156         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 157
 158         /* Reset potential sums */
 159         velecsum         = _mm_setzero_ps();
 160         vgbsum           = _mm_setzero_ps();
 161         vvdwsum          = _mm_setzero_ps();
 162         dvdasum          = _mm_setzero_ps();
 163
 164         /* Start inner kernel loop */
 165         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 166         {
 167
 168             /* Get j neighbor index, and coordinate index */
 169             jnrA             = jjnr[jidx];
 170             jnrB             = jjnr[jidx+1];
 171             jnrC             = jjnr[jidx+2];
 172             jnrD             = jjnr[jidx+3];
 173             j_coord_offsetA  = DIM*jnrA;
 174             j_coord_offsetB  = DIM*jnrB;
 175             j_coord_offsetC  = DIM*jnrC;
 176             j_coord_offsetD  = DIM*jnrD;
 177
 178             /* load j atom coordinates */
 179             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 180                                               x+j_coord_offsetC,x+j_coord_offsetD,
 181                                               &jx0,&jy0,&jz0);
 182
 183             /* Calculate displacement vector */
 184             dx00             = _mm_sub_ps(ix0,jx0);
 185             dy00             = _mm_sub_ps(iy0,jy0);
 186             dz00             = _mm_sub_ps(iz0,jz0);
 187
 188             /* Calculate squared distance and things based on it */
 189             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 190
 191             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 192
 193             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 194
 195             /* Load parameters for j particles */
 196             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 197                                                               charge+jnrC+0,charge+jnrD+0);
 198             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 199                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 200             vdwjidx0A        = 2*vdwtype[jnrA+0];
 201             vdwjidx0B        = 2*vdwtype[jnrB+0];
 202             vdwjidx0C        = 2*vdwtype[jnrC+0];
 203             vdwjidx0D        = 2*vdwtype[jnrD+0];
 204
 205             /**************************
 206              * CALCULATE INTERACTIONS *
 207              **************************/
 208
 209             r00              = _mm_mul_ps(rsq00,rinv00);
 210
 211             /* Compute parameters for interactions between i and j atoms */
 212             qq00             = _mm_mul_ps(iq0,jq0);
 213             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 214                                          vdwparam+vdwioffset0+vdwjidx0B,
 215                                          vdwparam+vdwioffset0+vdwjidx0C,
 216                                          vdwparam+vdwioffset0+vdwjidx0D,
 217                                          &c6_00,&c12_00);
 218
 219             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 220             isaprod          = _mm_mul_ps(isai0,isaj0);
 221             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 222             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 223
 224             /* Calculate generalized born table index - this is a separate table from the normal one,
 225              * but we use the same procedure by multiplying r with scale and truncating to integer.
 226              */
 227             rt               = _mm_mul_ps(r00,gbscale);
 228             gbitab           = _mm_cvttps_epi32(rt);
 229             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 230             gbitab           = _mm_slli_epi32(gbitab,2);
 231
 232             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 233             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 234             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 235             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 236             _MM_TRANSPOSE4_PS(Y,F,G,H);
 237             Heps             = _mm_mul_ps(gbeps,H);
 238             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 239             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 240             vgb              = _mm_mul_ps(gbqqfactor,VV);
 241
 242             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 243             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 244             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 245             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 246             fjptrA           = dvda+jnrA;
 247             fjptrB           = dvda+jnrB;
 248             fjptrC           = dvda+jnrC;
 249             fjptrD           = dvda+jnrD;
 250             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 251             velec            = _mm_mul_ps(qq00,rinv00);
 252             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 253
 254             /* LENNARD-JONES DISPERSION/REPULSION */
 255
 256             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 257             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 258             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 259             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 260             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 261
 262             /* Update potential sum for this i atom from the interaction with this j atom. */
 263             velecsum         = _mm_add_ps(velecsum,velec);
 264             vgbsum           = _mm_add_ps(vgbsum,vgb);
 265             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 266
 267             fscal            = _mm_add_ps(felec,fvdw);
 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             /* Inner loop uses 71 flops */
 286         }
 287
 288         if(jidx<j_index_end)
 289         {
 290
 291             /* Get j neighbor index, and coordinate index */
 292             jnrlistA         = jjnr[jidx];
 293             jnrlistB         = jjnr[jidx+1];
 294             jnrlistC         = jjnr[jidx+2];
 295             jnrlistD         = jjnr[jidx+3];
 296             /* Sign of each element will be negative for non-real atoms.
 297              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 298              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 299              */
 300             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 301             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 302             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 303             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 304             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 305             j_coord_offsetA  = DIM*jnrA;
 306             j_coord_offsetB  = DIM*jnrB;
 307             j_coord_offsetC  = DIM*jnrC;
 308             j_coord_offsetD  = DIM*jnrD;
 309
 310             /* load j atom coordinates */
 311             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 312                                               x+j_coord_offsetC,x+j_coord_offsetD,
 313                                               &jx0,&jy0,&jz0);
 314
 315             /* Calculate displacement vector */
 316             dx00             = _mm_sub_ps(ix0,jx0);
 317             dy00             = _mm_sub_ps(iy0,jy0);
 318             dz00             = _mm_sub_ps(iz0,jz0);
 319
 320             /* Calculate squared distance and things based on it */
 321             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 322
 323             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 324
 325             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 326
 327             /* Load parameters for j particles */
 328             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 329                                                               charge+jnrC+0,charge+jnrD+0);
 330             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 331                                                               invsqrta+jnrC+0,invsqrta+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             r00              = _mm_mul_ps(rsq00,rinv00);
 342             r00              = _mm_andnot_ps(dummy_mask,r00);
 343
 344             /* Compute parameters for interactions between i and j atoms */
 345             qq00             = _mm_mul_ps(iq0,jq0);
 346             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 347                                          vdwparam+vdwioffset0+vdwjidx0B,
 348                                          vdwparam+vdwioffset0+vdwjidx0C,
 349                                          vdwparam+vdwioffset0+vdwjidx0D,
 350                                          &c6_00,&c12_00);
 351
 352             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 353             isaprod          = _mm_mul_ps(isai0,isaj0);
 354             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 355             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 356
 357             /* Calculate generalized born table index - this is a separate table from the normal one,
 358              * but we use the same procedure by multiplying r with scale and truncating to integer.
 359              */
 360             rt               = _mm_mul_ps(r00,gbscale);
 361             gbitab           = _mm_cvttps_epi32(rt);
 362             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 363             gbitab           = _mm_slli_epi32(gbitab,2);
 364
 365             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 366             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 367             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 368             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 369             _MM_TRANSPOSE4_PS(Y,F,G,H);
 370             Heps             = _mm_mul_ps(gbeps,H);
 371             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 372             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 373             vgb              = _mm_mul_ps(gbqqfactor,VV);
 374
 375             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 376             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 377             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 378             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 379             /* 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. */
 380             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 381             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 382             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 383             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 384             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 385             velec            = _mm_mul_ps(qq00,rinv00);
 386             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 387
 388             /* LENNARD-JONES DISPERSION/REPULSION */
 389
 390             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 391             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 392             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 393             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 394             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 395
 396             /* Update potential sum for this i atom from the interaction with this j atom. */
 397             velec            = _mm_andnot_ps(dummy_mask,velec);
 398             velecsum         = _mm_add_ps(velecsum,velec);
 399             vgb              = _mm_andnot_ps(dummy_mask,vgb);
 400             vgbsum           = _mm_add_ps(vgbsum,vgb);
 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_andnot_ps(dummy_mask,fscal);
 407
 408             /* Calculate temporary vectorial force */
 409             tx               = _mm_mul_ps(fscal,dx00);
 410             ty               = _mm_mul_ps(fscal,dy00);
 411             tz               = _mm_mul_ps(fscal,dz00);
 412
 413             /* Update vectorial force */
 414             fix0             = _mm_add_ps(fix0,tx);
 415             fiy0             = _mm_add_ps(fiy0,ty);
 416             fiz0             = _mm_add_ps(fiz0,tz);
 417
 418             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 419             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 420             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 421             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 422             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 423
 424             /* Inner loop uses 72 flops */
 425         }
 426
 427         /* End of innermost loop */
 428
 429         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 430                                               f+i_coord_offset,fshift+i_shift_offset);
 431
 432         ggid                        = gid[iidx];
 433         /* Update potential energies */
 434         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 435         gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
 436         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 437         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 438         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 439
 440         /* Increment number of inner iterations */
 441         inneriter                  += j_index_end - j_index_start;
 442
 443         /* Outer loop uses 10 flops */
 444     }
 445
 446     /* Increment number of outer iterations */
 447     outeriter        += nri;
 448
 449     /* Update outer/inner flops */
 450
 451     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*72);
 452 }
 453 /*
 454  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_single
 455  * Electrostatics interaction: GeneralizedBorn
 456  * VdW interaction:            LennardJones
 457  * Geometry:                   Particle-Particle
 458  * Calculate force/pot:        Force
 459  */
 460 void
 461 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_single
 462                     (t_nblist * gmx_restrict                nlist,
 463                      rvec * gmx_restrict                    xx,
 464                      rvec * gmx_restrict                    ff,
 465                      t_forcerec * gmx_restrict              fr,
 466                      t_mdatoms * gmx_restrict               mdatoms,
 467                      nb_kernel_data_t * gmx_restrict        kernel_data,
 468                      t_nrnb * gmx_restrict                  nrnb)
 469 {
 470     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 471      * just 0 for non-waters.
 472      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 473      * jnr indices corresponding to data put in the four positions in the SIMD register.
 474      */
 475     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 476     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 477     int              jnrA,jnrB,jnrC,jnrD;
 478     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 479     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 480     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 481     real             rcutoff_scalar;
 482     real             *shiftvec,*fshift,*x,*f;
 483     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 484     real             scratch[4*DIM];
 485     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 486     int              vdwioffset0;
 487     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 488     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 489     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 490     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 491     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 492     real             *charge;
 493     __m128i          gbitab;
 494     __m128           vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
 495     __m128           minushalf = _mm_set1_ps(-0.5);
 496     real             *invsqrta,*dvda,*gbtab;
 497     int              nvdwtype;
 498     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 499     int              *vdwtype;
 500     real             *vdwparam;
 501     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 502     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 503     __m128i          vfitab;
 504     __m128i          ifour       = _mm_set1_epi32(4);
 505     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 506     real             *vftab;
 507     __m128           dummy_mask,cutoff_mask;
 508     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 509     __m128           one     = _mm_set1_ps(1.0);
 510     __m128           two     = _mm_set1_ps(2.0);
 511     x                = xx[0];
 512     f                = ff[0];
 513
 514     nri              = nlist->nri;
 515     iinr             = nlist->iinr;
 516     jindex           = nlist->jindex;
 517     jjnr             = nlist->jjnr;
 518     shiftidx         = nlist->shift;
 519     gid              = nlist->gid;
 520     shiftvec         = fr->shift_vec[0];
 521     fshift           = fr->fshift[0];
 522     facel            = _mm_set1_ps(fr->epsfac);
 523     charge           = mdatoms->chargeA;
 524     nvdwtype         = fr->ntype;
 525     vdwparam         = fr->nbfp;
 526     vdwtype          = mdatoms->typeA;
 527
 528     invsqrta         = fr->invsqrta;
 529     dvda             = fr->dvda;
 530     gbtabscale       = _mm_set1_ps(fr->gbtab.scale);
 531     gbtab            = fr->gbtab.data;
 532     gbinvepsdiff     = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 533
 534     /* Avoid stupid compiler warnings */
 535     jnrA = jnrB = jnrC = jnrD = 0;
 536     j_coord_offsetA = 0;
 537     j_coord_offsetB = 0;
 538     j_coord_offsetC = 0;
 539     j_coord_offsetD = 0;
 540
 541     outeriter        = 0;
 542     inneriter        = 0;
 543
 544     for(iidx=0;iidx<4*DIM;iidx++)
 545     {
 546         scratch[iidx] = 0.0;
 547     }
 548
 549     /* Start outer loop over neighborlists */
 550     for(iidx=0; iidx<nri; iidx++)
 551     {
 552         /* Load shift vector for this list */
 553         i_shift_offset   = DIM*shiftidx[iidx];
 554
 555         /* Load limits for loop over neighbors */
 556         j_index_start    = jindex[iidx];
 557         j_index_end      = jindex[iidx+1];
 558
 559         /* Get outer coordinate index */
 560         inr              = iinr[iidx];
 561         i_coord_offset   = DIM*inr;
 562
 563         /* Load i particle coords and add shift vector */
 564         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 565
 566         fix0             = _mm_setzero_ps();
 567         fiy0             = _mm_setzero_ps();
 568         fiz0             = _mm_setzero_ps();
 569
 570         /* Load parameters for i particles */
 571         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 572         isai0            = _mm_load1_ps(invsqrta+inr+0);
 573         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 574
 575         dvdasum          = _mm_setzero_ps();
 576
 577         /* Start inner kernel loop */
 578         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 579         {
 580
 581             /* Get j neighbor index, and coordinate index */
 582             jnrA             = jjnr[jidx];
 583             jnrB             = jjnr[jidx+1];
 584             jnrC             = jjnr[jidx+2];
 585             jnrD             = jjnr[jidx+3];
 586             j_coord_offsetA  = DIM*jnrA;
 587             j_coord_offsetB  = DIM*jnrB;
 588             j_coord_offsetC  = DIM*jnrC;
 589             j_coord_offsetD  = DIM*jnrD;
 590
 591             /* load j atom coordinates */
 592             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 593                                               x+j_coord_offsetC,x+j_coord_offsetD,
 594                                               &jx0,&jy0,&jz0);
 595
 596             /* Calculate displacement vector */
 597             dx00             = _mm_sub_ps(ix0,jx0);
 598             dy00             = _mm_sub_ps(iy0,jy0);
 599             dz00             = _mm_sub_ps(iz0,jz0);
 600
 601             /* Calculate squared distance and things based on it */
 602             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 603
 604             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 605
 606             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 607
 608             /* Load parameters for j particles */
 609             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 610                                                               charge+jnrC+0,charge+jnrD+0);
 611             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 612                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 613             vdwjidx0A        = 2*vdwtype[jnrA+0];
 614             vdwjidx0B        = 2*vdwtype[jnrB+0];
 615             vdwjidx0C        = 2*vdwtype[jnrC+0];
 616             vdwjidx0D        = 2*vdwtype[jnrD+0];
 617
 618             /**************************
 619              * CALCULATE INTERACTIONS *
 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             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 633             isaprod          = _mm_mul_ps(isai0,isaj0);
 634             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 635             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 636
 637             /* Calculate generalized born table index - this is a separate table from the normal one,
 638              * but we use the same procedure by multiplying r with scale and truncating to integer.
 639              */
 640             rt               = _mm_mul_ps(r00,gbscale);
 641             gbitab           = _mm_cvttps_epi32(rt);
 642             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 643             gbitab           = _mm_slli_epi32(gbitab,2);
 644
 645             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 646             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 647             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 648             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 649             _MM_TRANSPOSE4_PS(Y,F,G,H);
 650             Heps             = _mm_mul_ps(gbeps,H);
 651             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 652             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 653             vgb              = _mm_mul_ps(gbqqfactor,VV);
 654
 655             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 656             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 657             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 658             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 659             fjptrA           = dvda+jnrA;
 660             fjptrB           = dvda+jnrB;
 661             fjptrC           = dvda+jnrC;
 662             fjptrD           = dvda+jnrD;
 663             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 664             velec            = _mm_mul_ps(qq00,rinv00);
 665             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 666
 667             /* LENNARD-JONES DISPERSION/REPULSION */
 668
 669             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 670             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 671
 672             fscal            = _mm_add_ps(felec,fvdw);
 673
 674             /* Calculate temporary vectorial force */
 675             tx               = _mm_mul_ps(fscal,dx00);
 676             ty               = _mm_mul_ps(fscal,dy00);
 677             tz               = _mm_mul_ps(fscal,dz00);
 678
 679             /* Update vectorial force */
 680             fix0             = _mm_add_ps(fix0,tx);
 681             fiy0             = _mm_add_ps(fiy0,ty);
 682             fiz0             = _mm_add_ps(fiz0,tz);
 683
 684             fjptrA             = f+j_coord_offsetA;
 685             fjptrB             = f+j_coord_offsetB;
 686             fjptrC             = f+j_coord_offsetC;
 687             fjptrD             = f+j_coord_offsetD;
 688             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 689
 690             /* Inner loop uses 64 flops */
 691         }
 692
 693         if(jidx<j_index_end)
 694         {
 695
 696             /* Get j neighbor index, and coordinate index */
 697             jnrlistA         = jjnr[jidx];
 698             jnrlistB         = jjnr[jidx+1];
 699             jnrlistC         = jjnr[jidx+2];
 700             jnrlistD         = jjnr[jidx+3];
 701             /* Sign of each element will be negative for non-real atoms.
 702              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 703              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 704              */
 705             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 706             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 707             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 708             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 709             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 710             j_coord_offsetA  = DIM*jnrA;
 711             j_coord_offsetB  = DIM*jnrB;
 712             j_coord_offsetC  = DIM*jnrC;
 713             j_coord_offsetD  = DIM*jnrD;
 714
 715             /* load j atom coordinates */
 716             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 717                                               x+j_coord_offsetC,x+j_coord_offsetD,
 718                                               &jx0,&jy0,&jz0);
 719
 720             /* Calculate displacement vector */
 721             dx00             = _mm_sub_ps(ix0,jx0);
 722             dy00             = _mm_sub_ps(iy0,jy0);
 723             dz00             = _mm_sub_ps(iz0,jz0);
 724
 725             /* Calculate squared distance and things based on it */
 726             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 727
 728             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 729
 730             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 731
 732             /* Load parameters for j particles */
 733             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 734                                                               charge+jnrC+0,charge+jnrD+0);
 735             isaj0            = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
 736                                                               invsqrta+jnrC+0,invsqrta+jnrD+0);
 737             vdwjidx0A        = 2*vdwtype[jnrA+0];
 738             vdwjidx0B        = 2*vdwtype[jnrB+0];
 739             vdwjidx0C        = 2*vdwtype[jnrC+0];
 740             vdwjidx0D        = 2*vdwtype[jnrD+0];
 741
 742             /**************************
 743              * CALCULATE INTERACTIONS *
 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             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 758             isaprod          = _mm_mul_ps(isai0,isaj0);
 759             gbqqfactor       = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
 760             gbscale          = _mm_mul_ps(isaprod,gbtabscale);
 761
 762             /* Calculate generalized born table index - this is a separate table from the normal one,
 763              * but we use the same procedure by multiplying r with scale and truncating to integer.
 764              */
 765             rt               = _mm_mul_ps(r00,gbscale);
 766             gbitab           = _mm_cvttps_epi32(rt);
 767             gbeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
 768             gbitab           = _mm_slli_epi32(gbitab,2);
 769
 770             Y                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
 771             F                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
 772             G                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
 773             H                = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
 774             _MM_TRANSPOSE4_PS(Y,F,G,H);
 775             Heps             = _mm_mul_ps(gbeps,H);
 776             Fp               = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
 777             VV               = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
 778             vgb              = _mm_mul_ps(gbqqfactor,VV);
 779
 780             FF               = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 781             fgb              = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
 782             dvdatmp          = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
 783             dvdasum          = _mm_add_ps(dvdasum,dvdatmp);
 784             /* 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. */
 785             fjptrA             = (jnrlistA>=0) ? dvda+jnrA : scratch;
 786             fjptrB             = (jnrlistB>=0) ? dvda+jnrB : scratch;
 787             fjptrC             = (jnrlistC>=0) ? dvda+jnrC : scratch;
 788             fjptrD             = (jnrlistD>=0) ? dvda+jnrD : scratch;
 789             gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
 790             velec            = _mm_mul_ps(qq00,rinv00);
 791             felec            = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
 792
 793             /* LENNARD-JONES DISPERSION/REPULSION */
 794
 795             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 796             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 797
 798             fscal            = _mm_add_ps(felec,fvdw);
 799
 800             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 801
 802             /* Calculate temporary vectorial force */
 803             tx               = _mm_mul_ps(fscal,dx00);
 804             ty               = _mm_mul_ps(fscal,dy00);
 805             tz               = _mm_mul_ps(fscal,dz00);
 806
 807             /* Update vectorial force */
 808             fix0             = _mm_add_ps(fix0,tx);
 809             fiy0             = _mm_add_ps(fiy0,ty);
 810             fiz0             = _mm_add_ps(fiz0,tz);
 811
 812             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 813             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 814             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 815             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 816             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 817
 818             /* Inner loop uses 65 flops */
 819         }
 820
 821         /* End of innermost loop */
 822
 823         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 824                                               f+i_coord_offset,fshift+i_shift_offset);
 825
 826         dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
 827         gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
 828
 829         /* Increment number of inner iterations */
 830         inneriter                  += j_index_end - j_index_start;
 831
 832         /* Outer loop uses 7 flops */
 833     }
 834
 835     /* Increment number of outer iterations */
 836     outeriter        += nri;
 837
 838     /* Update outer/inner flops */
 839
 840     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*65);
 841 }