src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecGB_VdwLJ_GeomP1P1_avx_128_fma_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_double.h"
  34 #include "kernelutil_x86_avx_128_fma_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_avx_128_fma_double
  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_avx_128_fma_double
  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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwjidx0A,vdwjidx0B;
  69     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  70     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  71     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  72     real             *charge;
  73     __m128i          gbitab;
  74     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
  75     __m128d          minushalf = _mm_set1_pd(-0.5);
  76     real             *invsqrta,*dvda,*gbtab;
  77     int              nvdwtype;
  78     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  79     int              *vdwtype;
  80     real             *vdwparam;
  81     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  82     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  83     __m128i          vfitab;
  84     __m128i          ifour       = _mm_set1_epi32(4);
  85     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
  86     real             *vftab;
  87     __m128d          dummy_mask,cutoff_mask;
  88     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  89     __m128d          one     = _mm_set1_pd(1.0);
  90     __m128d          two     = _mm_set1_pd(2.0);
  91     x                = xx[0];
  92     f                = ff[0];
  93
  94     nri              = nlist->nri;
  95     iinr             = nlist->iinr;
  96     jindex           = nlist->jindex;
  97     jjnr             = nlist->jjnr;
  98     shiftidx         = nlist->shift;
  99     gid              = nlist->gid;
 100     shiftvec         = fr->shift_vec[0];
 101     fshift           = fr->fshift[0];
 102     facel            = _mm_set1_pd(fr->epsfac);
 103     charge           = mdatoms->chargeA;
 104     nvdwtype         = fr->ntype;
 105     vdwparam         = fr->nbfp;
 106     vdwtype          = mdatoms->typeA;
 107
 108     invsqrta         = fr->invsqrta;
 109     dvda             = fr->dvda;
 110     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 111     gbtab            = fr->gbtab.data;
 112     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 113
 114     /* Avoid stupid compiler warnings */
 115     jnrA = jnrB = 0;
 116     j_coord_offsetA = 0;
 117     j_coord_offsetB = 0;
 118
 119     outeriter        = 0;
 120     inneriter        = 0;
 121
 122     /* Start outer loop over neighborlists */
 123     for(iidx=0; iidx<nri; iidx++)
 124     {
 125         /* Load shift vector for this list */
 126         i_shift_offset   = DIM*shiftidx[iidx];
 127
 128         /* Load limits for loop over neighbors */
 129         j_index_start    = jindex[iidx];
 130         j_index_end      = jindex[iidx+1];
 131
 132         /* Get outer coordinate index */
 133         inr              = iinr[iidx];
 134         i_coord_offset   = DIM*inr;
 135
 136         /* Load i particle coords and add shift vector */
 137         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 138
 139         fix0             = _mm_setzero_pd();
 140         fiy0             = _mm_setzero_pd();
 141         fiz0             = _mm_setzero_pd();
 142
 143         /* Load parameters for i particles */
 144         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 145         isai0            = _mm_load1_pd(invsqrta+inr+0);
 146         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148         /* Reset potential sums */
 149         velecsum         = _mm_setzero_pd();
 150         vgbsum           = _mm_setzero_pd();
 151         vvdwsum          = _mm_setzero_pd();
 152         dvdasum          = _mm_setzero_pd();
 153
 154         /* Start inner kernel loop */
 155         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 156         {
 157
 158             /* Get j neighbor index, and coordinate index */
 159             jnrA             = jjnr[jidx];
 160             jnrB             = jjnr[jidx+1];
 161             j_coord_offsetA  = DIM*jnrA;
 162             j_coord_offsetB  = DIM*jnrB;
 163
 164             /* load j atom coordinates */
 165             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 166                                               &jx0,&jy0,&jz0);
 167
 168             /* Calculate displacement vector */
 169             dx00             = _mm_sub_pd(ix0,jx0);
 170             dy00             = _mm_sub_pd(iy0,jy0);
 171             dz00             = _mm_sub_pd(iz0,jz0);
 172
 173             /* Calculate squared distance and things based on it */
 174             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 175
 176             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 177
 178             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 179
 180             /* Load parameters for j particles */
 181             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 182             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 183             vdwjidx0A        = 2*vdwtype[jnrA+0];
 184             vdwjidx0B        = 2*vdwtype[jnrB+0];
 185
 186             /**************************
 187              * CALCULATE INTERACTIONS *
 188              **************************/
 189
 190             r00              = _mm_mul_pd(rsq00,rinv00);
 191
 192             /* Compute parameters for interactions between i and j atoms */
 193             qq00             = _mm_mul_pd(iq0,jq0);
 194             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 195                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 196
 197             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 198             isaprod          = _mm_mul_pd(isai0,isaj0);
 199             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 200             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 201
 202             /* Calculate generalized born table index - this is a separate table from the normal one,
 203              * but we use the same procedure by multiplying r with scale and truncating to integer.
 204              */
 205             rt               = _mm_mul_pd(r00,gbscale);
 206             gbitab           = _mm_cvttpd_epi32(rt);
 207 #ifdef __XOP__
 208             gbeps            = _mm_frcz_pd(rt);
 209 #else
 210             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 211 #endif
 212             gbitab           = _mm_slli_epi32(gbitab,2);
 213
 214             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 215             F                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 216             GMX_MM_TRANSPOSE2_PD(Y,F);
 217             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 218             H                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) +2);
 219             GMX_MM_TRANSPOSE2_PD(G,H);
 220             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 221             VV               = _mm_macc_pd(gbeps,Fp,Y);
 222             vgb              = _mm_mul_pd(gbqqfactor,VV);
 223
 224             twogbeps         = _mm_add_pd(gbeps,gbeps);
 225             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 226             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 227             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 228             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 229             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 230             velec            = _mm_mul_pd(qq00,rinv00);
 231             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 232
 233             /* LENNARD-JONES DISPERSION/REPULSION */
 234
 235             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 236             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 237             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 238             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 239             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 240
 241             /* Update potential sum for this i atom from the interaction with this j atom. */
 242             velecsum         = _mm_add_pd(velecsum,velec);
 243             vgbsum           = _mm_add_pd(vgbsum,vgb);
 244             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 245
 246             fscal            = _mm_add_pd(felec,fvdw);
 247
 248             /* Update vectorial force */
 249             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 250             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 251             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 252
 253             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 254                                                    _mm_mul_pd(dx00,fscal),
 255                                                    _mm_mul_pd(dy00,fscal),
 256                                                    _mm_mul_pd(dz00,fscal));
 257
 258             /* Inner loop uses 74 flops */
 259         }
 260
 261         if(jidx<j_index_end)
 262         {
 263
 264             jnrA             = jjnr[jidx];
 265             j_coord_offsetA  = DIM*jnrA;
 266
 267             /* load j atom coordinates */
 268             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 269                                               &jx0,&jy0,&jz0);
 270
 271             /* Calculate displacement vector */
 272             dx00             = _mm_sub_pd(ix0,jx0);
 273             dy00             = _mm_sub_pd(iy0,jy0);
 274             dz00             = _mm_sub_pd(iz0,jz0);
 275
 276             /* Calculate squared distance and things based on it */
 277             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 278
 279             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 280
 281             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 282
 283             /* Load parameters for j particles */
 284             jq0              = _mm_load_sd(charge+jnrA+0);
 285             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 286             vdwjidx0A        = 2*vdwtype[jnrA+0];
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             r00              = _mm_mul_pd(rsq00,rinv00);
 293
 294             /* Compute parameters for interactions between i and j atoms */
 295             qq00             = _mm_mul_pd(iq0,jq0);
 296             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 297
 298             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 299             isaprod          = _mm_mul_pd(isai0,isaj0);
 300             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 301             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 302
 303             /* Calculate generalized born table index - this is a separate table from the normal one,
 304              * but we use the same procedure by multiplying r with scale and truncating to integer.
 305              */
 306             rt               = _mm_mul_pd(r00,gbscale);
 307             gbitab           = _mm_cvttpd_epi32(rt);
 308 #ifdef __XOP__
 309             gbeps            = _mm_frcz_pd(rt);
 310 #else
 311             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 312 #endif
 313             gbitab           = _mm_slli_epi32(gbitab,2);
 314
 315             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 316             F                = _mm_setzero_pd();
 317             GMX_MM_TRANSPOSE2_PD(Y,F);
 318             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 319             H                = _mm_setzero_pd();
 320             GMX_MM_TRANSPOSE2_PD(G,H);
 321             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 322             VV               = _mm_macc_pd(gbeps,Fp,Y);
 323             vgb              = _mm_mul_pd(gbqqfactor,VV);
 324
 325             twogbeps         = _mm_add_pd(gbeps,gbeps);
 326             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 327             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 328             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 329             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 330             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 331             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 332             velec            = _mm_mul_pd(qq00,rinv00);
 333             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 334
 335             /* LENNARD-JONES DISPERSION/REPULSION */
 336
 337             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 338             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 339             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 340             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 341             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 342
 343             /* Update potential sum for this i atom from the interaction with this j atom. */
 344             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 345             velecsum         = _mm_add_pd(velecsum,velec);
 346             vgb              = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
 347             vgbsum           = _mm_add_pd(vgbsum,vgb);
 348             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 349             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 350
 351             fscal            = _mm_add_pd(felec,fvdw);
 352
 353             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 354
 355             /* Update vectorial force */
 356             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 357             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 358             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 359
 360             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 361                                                    _mm_mul_pd(dx00,fscal),
 362                                                    _mm_mul_pd(dy00,fscal),
 363                                                    _mm_mul_pd(dz00,fscal));
 364
 365             /* Inner loop uses 74 flops */
 366         }
 367
 368         /* End of innermost loop */
 369
 370         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 371                                               f+i_coord_offset,fshift+i_shift_offset);
 372
 373         ggid                        = gid[iidx];
 374         /* Update potential energies */
 375         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 376         gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
 377         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 378         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 379         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 380
 381         /* Increment number of inner iterations */
 382         inneriter                  += j_index_end - j_index_start;
 383
 384         /* Outer loop uses 10 flops */
 385     }
 386
 387     /* Increment number of outer iterations */
 388     outeriter        += nri;
 389
 390     /* Update outer/inner flops */
 391
 392     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*74);
 393 }
 394 /*
 395  * Gromacs nonbonded kernel:   nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_128_fma_double
 396  * Electrostatics interaction: GeneralizedBorn
 397  * VdW interaction:            LennardJones
 398  * Geometry:                   Particle-Particle
 399  * Calculate force/pot:        Force
 400  */
 401 void
 402 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_avx_128_fma_double
 403                     (t_nblist * gmx_restrict                nlist,
 404                      rvec * gmx_restrict                    xx,
 405                      rvec * gmx_restrict                    ff,
 406                      t_forcerec * gmx_restrict              fr,
 407                      t_mdatoms * gmx_restrict               mdatoms,
 408                      nb_kernel_data_t * gmx_restrict        kernel_data,
 409                      t_nrnb * gmx_restrict                  nrnb)
 410 {
 411     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 412      * just 0 for non-waters.
 413      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 414      * jnr indices corresponding to data put in the four positions in the SIMD register.
 415      */
 416     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 417     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 418     int              jnrA,jnrB;
 419     int              j_coord_offsetA,j_coord_offsetB;
 420     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 421     real             rcutoff_scalar;
 422     real             *shiftvec,*fshift,*x,*f;
 423     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 424     int              vdwioffset0;
 425     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 426     int              vdwjidx0A,vdwjidx0B;
 427     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 428     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 429     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 430     real             *charge;
 431     __m128i          gbitab;
 432     __m128d          vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,twogbeps,dvdatmp;
 433     __m128d          minushalf = _mm_set1_pd(-0.5);
 434     real             *invsqrta,*dvda,*gbtab;
 435     int              nvdwtype;
 436     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 437     int              *vdwtype;
 438     real             *vdwparam;
 439     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 440     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 441     __m128i          vfitab;
 442     __m128i          ifour       = _mm_set1_epi32(4);
 443     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
 444     real             *vftab;
 445     __m128d          dummy_mask,cutoff_mask;
 446     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 447     __m128d          one     = _mm_set1_pd(1.0);
 448     __m128d          two     = _mm_set1_pd(2.0);
 449     x                = xx[0];
 450     f                = ff[0];
 451
 452     nri              = nlist->nri;
 453     iinr             = nlist->iinr;
 454     jindex           = nlist->jindex;
 455     jjnr             = nlist->jjnr;
 456     shiftidx         = nlist->shift;
 457     gid              = nlist->gid;
 458     shiftvec         = fr->shift_vec[0];
 459     fshift           = fr->fshift[0];
 460     facel            = _mm_set1_pd(fr->epsfac);
 461     charge           = mdatoms->chargeA;
 462     nvdwtype         = fr->ntype;
 463     vdwparam         = fr->nbfp;
 464     vdwtype          = mdatoms->typeA;
 465
 466     invsqrta         = fr->invsqrta;
 467     dvda             = fr->dvda;
 468     gbtabscale       = _mm_set1_pd(fr->gbtab.scale);
 469     gbtab            = fr->gbtab.data;
 470     gbinvepsdiff     = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
 471
 472     /* Avoid stupid compiler warnings */
 473     jnrA = jnrB = 0;
 474     j_coord_offsetA = 0;
 475     j_coord_offsetB = 0;
 476
 477     outeriter        = 0;
 478     inneriter        = 0;
 479
 480     /* Start outer loop over neighborlists */
 481     for(iidx=0; iidx<nri; iidx++)
 482     {
 483         /* Load shift vector for this list */
 484         i_shift_offset   = DIM*shiftidx[iidx];
 485
 486         /* Load limits for loop over neighbors */
 487         j_index_start    = jindex[iidx];
 488         j_index_end      = jindex[iidx+1];
 489
 490         /* Get outer coordinate index */
 491         inr              = iinr[iidx];
 492         i_coord_offset   = DIM*inr;
 493
 494         /* Load i particle coords and add shift vector */
 495         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 496
 497         fix0             = _mm_setzero_pd();
 498         fiy0             = _mm_setzero_pd();
 499         fiz0             = _mm_setzero_pd();
 500
 501         /* Load parameters for i particles */
 502         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 503         isai0            = _mm_load1_pd(invsqrta+inr+0);
 504         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 505
 506         dvdasum          = _mm_setzero_pd();
 507
 508         /* Start inner kernel loop */
 509         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 510         {
 511
 512             /* Get j neighbor index, and coordinate index */
 513             jnrA             = jjnr[jidx];
 514             jnrB             = jjnr[jidx+1];
 515             j_coord_offsetA  = DIM*jnrA;
 516             j_coord_offsetB  = DIM*jnrB;
 517
 518             /* load j atom coordinates */
 519             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 520                                               &jx0,&jy0,&jz0);
 521
 522             /* Calculate displacement vector */
 523             dx00             = _mm_sub_pd(ix0,jx0);
 524             dy00             = _mm_sub_pd(iy0,jy0);
 525             dz00             = _mm_sub_pd(iz0,jz0);
 526
 527             /* Calculate squared distance and things based on it */
 528             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 529
 530             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 531
 532             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 533
 534             /* Load parameters for j particles */
 535             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 536             isaj0            = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
 537             vdwjidx0A        = 2*vdwtype[jnrA+0];
 538             vdwjidx0B        = 2*vdwtype[jnrB+0];
 539
 540             /**************************
 541              * CALCULATE INTERACTIONS *
 542              **************************/
 543
 544             r00              = _mm_mul_pd(rsq00,rinv00);
 545
 546             /* Compute parameters for interactions between i and j atoms */
 547             qq00             = _mm_mul_pd(iq0,jq0);
 548             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 549                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 550
 551             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 552             isaprod          = _mm_mul_pd(isai0,isaj0);
 553             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 554             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 555
 556             /* Calculate generalized born table index - this is a separate table from the normal one,
 557              * but we use the same procedure by multiplying r with scale and truncating to integer.
 558              */
 559             rt               = _mm_mul_pd(r00,gbscale);
 560             gbitab           = _mm_cvttpd_epi32(rt);
 561 #ifdef __XOP__
 562             gbeps            = _mm_frcz_pd(rt);
 563 #else
 564             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 565 #endif
 566             gbitab           = _mm_slli_epi32(gbitab,2);
 567
 568             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 569             F                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
 570             GMX_MM_TRANSPOSE2_PD(Y,F);
 571             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 572             H                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,1) +2);
 573             GMX_MM_TRANSPOSE2_PD(G,H);
 574             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 575             VV               = _mm_macc_pd(gbeps,Fp,Y);
 576             vgb              = _mm_mul_pd(gbqqfactor,VV);
 577
 578             twogbeps         = _mm_add_pd(gbeps,gbeps);
 579             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 580             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 581             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 582             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 583             gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 584             velec            = _mm_mul_pd(qq00,rinv00);
 585             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 586
 587             /* LENNARD-JONES DISPERSION/REPULSION */
 588
 589             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 590             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 591
 592             fscal            = _mm_add_pd(felec,fvdw);
 593
 594             /* Update vectorial force */
 595             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 596             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 597             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 598
 599             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 600                                                    _mm_mul_pd(dx00,fscal),
 601                                                    _mm_mul_pd(dy00,fscal),
 602                                                    _mm_mul_pd(dz00,fscal));
 603
 604             /* Inner loop uses 67 flops */
 605         }
 606
 607         if(jidx<j_index_end)
 608         {
 609
 610             jnrA             = jjnr[jidx];
 611             j_coord_offsetA  = DIM*jnrA;
 612
 613             /* load j atom coordinates */
 614             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 615                                               &jx0,&jy0,&jz0);
 616
 617             /* Calculate displacement vector */
 618             dx00             = _mm_sub_pd(ix0,jx0);
 619             dy00             = _mm_sub_pd(iy0,jy0);
 620             dz00             = _mm_sub_pd(iz0,jz0);
 621
 622             /* Calculate squared distance and things based on it */
 623             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 624
 625             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 626
 627             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 628
 629             /* Load parameters for j particles */
 630             jq0              = _mm_load_sd(charge+jnrA+0);
 631             isaj0            = _mm_load_sd(invsqrta+jnrA+0);
 632             vdwjidx0A        = 2*vdwtype[jnrA+0];
 633
 634             /**************************
 635              * CALCULATE INTERACTIONS *
 636              **************************/
 637
 638             r00              = _mm_mul_pd(rsq00,rinv00);
 639
 640             /* Compute parameters for interactions between i and j atoms */
 641             qq00             = _mm_mul_pd(iq0,jq0);
 642             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 643
 644             /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
 645             isaprod          = _mm_mul_pd(isai0,isaj0);
 646             gbqqfactor       = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
 647             gbscale          = _mm_mul_pd(isaprod,gbtabscale);
 648
 649             /* Calculate generalized born table index - this is a separate table from the normal one,
 650              * but we use the same procedure by multiplying r with scale and truncating to integer.
 651              */
 652             rt               = _mm_mul_pd(r00,gbscale);
 653             gbitab           = _mm_cvttpd_epi32(rt);
 654 #ifdef __XOP__
 655             gbeps            = _mm_frcz_pd(rt);
 656 #else
 657             gbeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 658 #endif
 659             gbitab           = _mm_slli_epi32(gbitab,2);
 660
 661             Y                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
 662             F                = _mm_setzero_pd();
 663             GMX_MM_TRANSPOSE2_PD(Y,F);
 664             G                = _mm_load_pd( gbtab + _mm_extract_epi32(gbitab,0) +2);
 665             H                = _mm_setzero_pd();
 666             GMX_MM_TRANSPOSE2_PD(G,H);
 667             Fp               = _mm_macc_pd(gbeps,_mm_macc_pd(gbeps,H,G),F);
 668             VV               = _mm_macc_pd(gbeps,Fp,Y);
 669             vgb              = _mm_mul_pd(gbqqfactor,VV);
 670
 671             twogbeps         = _mm_add_pd(gbeps,gbeps);
 672             FF               = _mm_macc_pd(_mm_macc_pd(twogbeps,H,G),gbeps,Fp);
 673             fgb              = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
 674             dvdatmp          = _mm_mul_pd(minushalf,_mm_macc_pd(fgb,r00,vgb));
 675             dvdatmp          = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
 676             dvdasum          = _mm_add_pd(dvdasum,dvdatmp);
 677             gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
 678             velec            = _mm_mul_pd(qq00,rinv00);
 679             felec            = _mm_mul_pd(_mm_msub_pd(velec,rinv00,fgb),rinv00);
 680
 681             /* LENNARD-JONES DISPERSION/REPULSION */
 682
 683             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 684             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 685
 686             fscal            = _mm_add_pd(felec,fvdw);
 687
 688             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 689
 690             /* Update vectorial force */
 691             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 692             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 693             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 694
 695             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 696                                                    _mm_mul_pd(dx00,fscal),
 697                                                    _mm_mul_pd(dy00,fscal),
 698                                                    _mm_mul_pd(dz00,fscal));
 699
 700             /* Inner loop uses 67 flops */
 701         }
 702
 703         /* End of innermost loop */
 704
 705         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 706                                               f+i_coord_offset,fshift+i_shift_offset);
 707
 708         dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
 709         gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
 710
 711         /* Increment number of inner iterations */
 712         inneriter                  += j_index_end - j_index_start;
 713
 714         /* Outer loop uses 7 flops */
 715     }
 716
 717     /* Increment number of outer iterations */
 718     outeriter        += nri;
 719
 720     /* Update outer/inner flops */
 721
 722     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*67);
 723 }