src/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_sse2_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_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_sse2_double.h"
  34 #include "kernelutil_x86_sse2_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_sse2_double
  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_sse2_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     int              nvdwtype;
  74     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  75     int              *vdwtype;
  76     real             *vdwparam;
  77     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  78     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  79     __m128i          vfitab;
  80     __m128i          ifour       = _mm_set1_epi32(4);
  81     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  82     real             *vftab;
  83     __m128d          dummy_mask,cutoff_mask;
  84     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  85     __m128d          one     = _mm_set1_pd(1.0);
  86     __m128d          two     = _mm_set1_pd(2.0);
  87     x                = xx[0];
  88     f                = ff[0];
  89
  90     nri              = nlist->nri;
  91     iinr             = nlist->iinr;
  92     jindex           = nlist->jindex;
  93     jjnr             = nlist->jjnr;
  94     shiftidx         = nlist->shift;
  95     gid              = nlist->gid;
  96     shiftvec         = fr->shift_vec[0];
  97     fshift           = fr->fshift[0];
  98     facel            = _mm_set1_pd(fr->epsfac);
  99     charge           = mdatoms->chargeA;
 100     krf              = _mm_set1_pd(fr->ic->k_rf);
 101     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 102     crf              = _mm_set1_pd(fr->ic->c_rf);
 103     nvdwtype         = fr->ntype;
 104     vdwparam         = fr->nbfp;
 105     vdwtype          = mdatoms->typeA;
 106
 107     vftab            = kernel_data->table_vdw->data;
 108     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 109
 110     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 111     rcutoff_scalar   = fr->rcoulomb;
 112     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 113     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 114
 115     /* Avoid stupid compiler warnings */
 116     jnrA = jnrB = 0;
 117     j_coord_offsetA = 0;
 118     j_coord_offsetB = 0;
 119
 120     outeriter        = 0;
 121     inneriter        = 0;
 122
 123     /* Start outer loop over neighborlists */
 124     for(iidx=0; iidx<nri; iidx++)
 125     {
 126         /* Load shift vector for this list */
 127         i_shift_offset   = DIM*shiftidx[iidx];
 128
 129         /* Load limits for loop over neighbors */
 130         j_index_start    = jindex[iidx];
 131         j_index_end      = jindex[iidx+1];
 132
 133         /* Get outer coordinate index */
 134         inr              = iinr[iidx];
 135         i_coord_offset   = DIM*inr;
 136
 137         /* Load i particle coords and add shift vector */
 138         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 139
 140         fix0             = _mm_setzero_pd();
 141         fiy0             = _mm_setzero_pd();
 142         fiz0             = _mm_setzero_pd();
 143
 144         /* Load parameters for i particles */
 145         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 146         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 147
 148         /* Reset potential sums */
 149         velecsum         = _mm_setzero_pd();
 150         vvdwsum          = _mm_setzero_pd();
 151
 152         /* Start inner kernel loop */
 153         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 154         {
 155
 156             /* Get j neighbor index, and coordinate index */
 157             jnrA             = jjnr[jidx];
 158             jnrB             = jjnr[jidx+1];
 159             j_coord_offsetA  = DIM*jnrA;
 160             j_coord_offsetB  = DIM*jnrB;
 161
 162             /* load j atom coordinates */
 163             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 164                                               &jx0,&jy0,&jz0);
 165
 166             /* Calculate displacement vector */
 167             dx00             = _mm_sub_pd(ix0,jx0);
 168             dy00             = _mm_sub_pd(iy0,jy0);
 169             dz00             = _mm_sub_pd(iz0,jz0);
 170
 171             /* Calculate squared distance and things based on it */
 172             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 173
 174             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 175
 176             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 177
 178             /* Load parameters for j particles */
 179             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 180             vdwjidx0A        = 2*vdwtype[jnrA+0];
 181             vdwjidx0B        = 2*vdwtype[jnrB+0];
 182
 183             /**************************
 184              * CALCULATE INTERACTIONS *
 185              **************************/
 186
 187             if (gmx_mm_any_lt(rsq00,rcutoff2))
 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             /* Calculate table index by multiplying r with table scale and truncate to integer */
 198             rt               = _mm_mul_pd(r00,vftabscale);
 199             vfitab           = _mm_cvttpd_epi32(rt);
 200             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 201             vfitab           = _mm_slli_epi32(vfitab,3);
 202
 203             /* REACTION-FIELD ELECTROSTATICS */
 204             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 205             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 206
 207             /* CUBIC SPLINE TABLE DISPERSION */
 208             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 209             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 210             GMX_MM_TRANSPOSE2_PD(Y,F);
 211             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 212             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 213             GMX_MM_TRANSPOSE2_PD(G,H);
 214             Heps             = _mm_mul_pd(vfeps,H);
 215             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 216             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 217             vvdw6            = _mm_mul_pd(c6_00,VV);
 218             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 219             fvdw6            = _mm_mul_pd(c6_00,FF);
 220
 221             /* CUBIC SPLINE TABLE REPULSION */
 222             vfitab           = _mm_add_epi32(vfitab,ifour);
 223             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 224             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 225             GMX_MM_TRANSPOSE2_PD(Y,F);
 226             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 227             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 228             GMX_MM_TRANSPOSE2_PD(G,H);
 229             Heps             = _mm_mul_pd(vfeps,H);
 230             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 231             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 232             vvdw12           = _mm_mul_pd(c12_00,VV);
 233             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 234             fvdw12           = _mm_mul_pd(c12_00,FF);
 235             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 236             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 237
 238             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 239
 240             /* Update potential sum for this i atom from the interaction with this j atom. */
 241             velec            = _mm_and_pd(velec,cutoff_mask);
 242             velecsum         = _mm_add_pd(velecsum,velec);
 243             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 244             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 245
 246             fscal            = _mm_add_pd(felec,fvdw);
 247
 248             fscal            = _mm_and_pd(fscal,cutoff_mask);
 249
 250             /* Calculate temporary vectorial force */
 251             tx               = _mm_mul_pd(fscal,dx00);
 252             ty               = _mm_mul_pd(fscal,dy00);
 253             tz               = _mm_mul_pd(fscal,dz00);
 254
 255             /* Update vectorial force */
 256             fix0             = _mm_add_pd(fix0,tx);
 257             fiy0             = _mm_add_pd(fiy0,ty);
 258             fiz0             = _mm_add_pd(fiz0,tz);
 259
 260             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 261
 262             }
 263
 264             /* Inner loop uses 72 flops */
 265         }
 266
 267         if(jidx<j_index_end)
 268         {
 269
 270             jnrA             = jjnr[jidx];
 271             j_coord_offsetA  = DIM*jnrA;
 272
 273             /* load j atom coordinates */
 274             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 275                                               &jx0,&jy0,&jz0);
 276
 277             /* Calculate displacement vector */
 278             dx00             = _mm_sub_pd(ix0,jx0);
 279             dy00             = _mm_sub_pd(iy0,jy0);
 280             dz00             = _mm_sub_pd(iz0,jz0);
 281
 282             /* Calculate squared distance and things based on it */
 283             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 284
 285             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 286
 287             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 288
 289             /* Load parameters for j particles */
 290             jq0              = _mm_load_sd(charge+jnrA+0);
 291             vdwjidx0A        = 2*vdwtype[jnrA+0];
 292
 293             /**************************
 294              * CALCULATE INTERACTIONS *
 295              **************************/
 296
 297             if (gmx_mm_any_lt(rsq00,rcutoff2))
 298             {
 299
 300             r00              = _mm_mul_pd(rsq00,rinv00);
 301
 302             /* Compute parameters for interactions between i and j atoms */
 303             qq00             = _mm_mul_pd(iq0,jq0);
 304             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 305
 306             /* Calculate table index by multiplying r with table scale and truncate to integer */
 307             rt               = _mm_mul_pd(r00,vftabscale);
 308             vfitab           = _mm_cvttpd_epi32(rt);
 309             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 310             vfitab           = _mm_slli_epi32(vfitab,3);
 311
 312             /* REACTION-FIELD ELECTROSTATICS */
 313             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 314             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 315
 316             /* CUBIC SPLINE TABLE DISPERSION */
 317             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 318             F                = _mm_setzero_pd();
 319             GMX_MM_TRANSPOSE2_PD(Y,F);
 320             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 321             H                = _mm_setzero_pd();
 322             GMX_MM_TRANSPOSE2_PD(G,H);
 323             Heps             = _mm_mul_pd(vfeps,H);
 324             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 325             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 326             vvdw6            = _mm_mul_pd(c6_00,VV);
 327             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 328             fvdw6            = _mm_mul_pd(c6_00,FF);
 329
 330             /* CUBIC SPLINE TABLE REPULSION */
 331             vfitab           = _mm_add_epi32(vfitab,ifour);
 332             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 333             F                = _mm_setzero_pd();
 334             GMX_MM_TRANSPOSE2_PD(Y,F);
 335             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 336             H                = _mm_setzero_pd();
 337             GMX_MM_TRANSPOSE2_PD(G,H);
 338             Heps             = _mm_mul_pd(vfeps,H);
 339             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 340             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 341             vvdw12           = _mm_mul_pd(c12_00,VV);
 342             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 343             fvdw12           = _mm_mul_pd(c12_00,FF);
 344             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 345             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 346
 347             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 348
 349             /* Update potential sum for this i atom from the interaction with this j atom. */
 350             velec            = _mm_and_pd(velec,cutoff_mask);
 351             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 352             velecsum         = _mm_add_pd(velecsum,velec);
 353             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 354             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 355             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 356
 357             fscal            = _mm_add_pd(felec,fvdw);
 358
 359             fscal            = _mm_and_pd(fscal,cutoff_mask);
 360
 361             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 362
 363             /* Calculate temporary vectorial force */
 364             tx               = _mm_mul_pd(fscal,dx00);
 365             ty               = _mm_mul_pd(fscal,dy00);
 366             tz               = _mm_mul_pd(fscal,dz00);
 367
 368             /* Update vectorial force */
 369             fix0             = _mm_add_pd(fix0,tx);
 370             fiy0             = _mm_add_pd(fiy0,ty);
 371             fiz0             = _mm_add_pd(fiz0,tz);
 372
 373             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 374
 375             }
 376
 377             /* Inner loop uses 72 flops */
 378         }
 379
 380         /* End of innermost loop */
 381
 382         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 383                                               f+i_coord_offset,fshift+i_shift_offset);
 384
 385         ggid                        = gid[iidx];
 386         /* Update potential energies */
 387         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 388         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 389
 390         /* Increment number of inner iterations */
 391         inneriter                  += j_index_end - j_index_start;
 392
 393         /* Outer loop uses 9 flops */
 394     }
 395
 396     /* Increment number of outer iterations */
 397     outeriter        += nri;
 398
 399     /* Update outer/inner flops */
 400
 401     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*72);
 402 }
 403 /*
 404  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sse2_double
 405  * Electrostatics interaction: ReactionField
 406  * VdW interaction:            CubicSplineTable
 407  * Geometry:                   Particle-Particle
 408  * Calculate force/pot:        Force
 409  */
 410 void
 411 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sse2_double
 412                     (t_nblist * gmx_restrict                nlist,
 413                      rvec * gmx_restrict                    xx,
 414                      rvec * gmx_restrict                    ff,
 415                      t_forcerec * gmx_restrict              fr,
 416                      t_mdatoms * gmx_restrict               mdatoms,
 417                      nb_kernel_data_t * gmx_restrict        kernel_data,
 418                      t_nrnb * gmx_restrict                  nrnb)
 419 {
 420     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 421      * just 0 for non-waters.
 422      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 423      * jnr indices corresponding to data put in the four positions in the SIMD register.
 424      */
 425     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 426     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 427     int              jnrA,jnrB;
 428     int              j_coord_offsetA,j_coord_offsetB;
 429     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 430     real             rcutoff_scalar;
 431     real             *shiftvec,*fshift,*x,*f;
 432     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 433     int              vdwioffset0;
 434     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 435     int              vdwjidx0A,vdwjidx0B;
 436     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 437     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 438     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 439     real             *charge;
 440     int              nvdwtype;
 441     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 442     int              *vdwtype;
 443     real             *vdwparam;
 444     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 445     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 446     __m128i          vfitab;
 447     __m128i          ifour       = _mm_set1_epi32(4);
 448     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 449     real             *vftab;
 450     __m128d          dummy_mask,cutoff_mask;
 451     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 452     __m128d          one     = _mm_set1_pd(1.0);
 453     __m128d          two     = _mm_set1_pd(2.0);
 454     x                = xx[0];
 455     f                = ff[0];
 456
 457     nri              = nlist->nri;
 458     iinr             = nlist->iinr;
 459     jindex           = nlist->jindex;
 460     jjnr             = nlist->jjnr;
 461     shiftidx         = nlist->shift;
 462     gid              = nlist->gid;
 463     shiftvec         = fr->shift_vec[0];
 464     fshift           = fr->fshift[0];
 465     facel            = _mm_set1_pd(fr->epsfac);
 466     charge           = mdatoms->chargeA;
 467     krf              = _mm_set1_pd(fr->ic->k_rf);
 468     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 469     crf              = _mm_set1_pd(fr->ic->c_rf);
 470     nvdwtype         = fr->ntype;
 471     vdwparam         = fr->nbfp;
 472     vdwtype          = mdatoms->typeA;
 473
 474     vftab            = kernel_data->table_vdw->data;
 475     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 476
 477     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 478     rcutoff_scalar   = fr->rcoulomb;
 479     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 480     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 481
 482     /* Avoid stupid compiler warnings */
 483     jnrA = jnrB = 0;
 484     j_coord_offsetA = 0;
 485     j_coord_offsetB = 0;
 486
 487     outeriter        = 0;
 488     inneriter        = 0;
 489
 490     /* Start outer loop over neighborlists */
 491     for(iidx=0; iidx<nri; iidx++)
 492     {
 493         /* Load shift vector for this list */
 494         i_shift_offset   = DIM*shiftidx[iidx];
 495
 496         /* Load limits for loop over neighbors */
 497         j_index_start    = jindex[iidx];
 498         j_index_end      = jindex[iidx+1];
 499
 500         /* Get outer coordinate index */
 501         inr              = iinr[iidx];
 502         i_coord_offset   = DIM*inr;
 503
 504         /* Load i particle coords and add shift vector */
 505         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 506
 507         fix0             = _mm_setzero_pd();
 508         fiy0             = _mm_setzero_pd();
 509         fiz0             = _mm_setzero_pd();
 510
 511         /* Load parameters for i particles */
 512         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 513         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 514
 515         /* Start inner kernel loop */
 516         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 517         {
 518
 519             /* Get j neighbor index, and coordinate index */
 520             jnrA             = jjnr[jidx];
 521             jnrB             = jjnr[jidx+1];
 522             j_coord_offsetA  = DIM*jnrA;
 523             j_coord_offsetB  = DIM*jnrB;
 524
 525             /* load j atom coordinates */
 526             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 527                                               &jx0,&jy0,&jz0);
 528
 529             /* Calculate displacement vector */
 530             dx00             = _mm_sub_pd(ix0,jx0);
 531             dy00             = _mm_sub_pd(iy0,jy0);
 532             dz00             = _mm_sub_pd(iz0,jz0);
 533
 534             /* Calculate squared distance and things based on it */
 535             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 536
 537             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 538
 539             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 540
 541             /* Load parameters for j particles */
 542             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 543             vdwjidx0A        = 2*vdwtype[jnrA+0];
 544             vdwjidx0B        = 2*vdwtype[jnrB+0];
 545
 546             /**************************
 547              * CALCULATE INTERACTIONS *
 548              **************************/
 549
 550             if (gmx_mm_any_lt(rsq00,rcutoff2))
 551             {
 552
 553             r00              = _mm_mul_pd(rsq00,rinv00);
 554
 555             /* Compute parameters for interactions between i and j atoms */
 556             qq00             = _mm_mul_pd(iq0,jq0);
 557             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 558                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 559
 560             /* Calculate table index by multiplying r with table scale and truncate to integer */
 561             rt               = _mm_mul_pd(r00,vftabscale);
 562             vfitab           = _mm_cvttpd_epi32(rt);
 563             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 564             vfitab           = _mm_slli_epi32(vfitab,3);
 565
 566             /* REACTION-FIELD ELECTROSTATICS */
 567             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 568
 569             /* CUBIC SPLINE TABLE DISPERSION */
 570             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 571             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 572             GMX_MM_TRANSPOSE2_PD(Y,F);
 573             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 574             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 575             GMX_MM_TRANSPOSE2_PD(G,H);
 576             Heps             = _mm_mul_pd(vfeps,H);
 577             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 578             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 579             fvdw6            = _mm_mul_pd(c6_00,FF);
 580
 581             /* CUBIC SPLINE TABLE REPULSION */
 582             vfitab           = _mm_add_epi32(vfitab,ifour);
 583             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 584             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 585             GMX_MM_TRANSPOSE2_PD(Y,F);
 586             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 587             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 588             GMX_MM_TRANSPOSE2_PD(G,H);
 589             Heps             = _mm_mul_pd(vfeps,H);
 590             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 591             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 592             fvdw12           = _mm_mul_pd(c12_00,FF);
 593             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 594
 595             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 596
 597             fscal            = _mm_add_pd(felec,fvdw);
 598
 599             fscal            = _mm_and_pd(fscal,cutoff_mask);
 600
 601             /* Calculate temporary vectorial force */
 602             tx               = _mm_mul_pd(fscal,dx00);
 603             ty               = _mm_mul_pd(fscal,dy00);
 604             tz               = _mm_mul_pd(fscal,dz00);
 605
 606             /* Update vectorial force */
 607             fix0             = _mm_add_pd(fix0,tx);
 608             fiy0             = _mm_add_pd(fiy0,ty);
 609             fiz0             = _mm_add_pd(fiz0,tz);
 610
 611             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 612
 613             }
 614
 615             /* Inner loop uses 57 flops */
 616         }
 617
 618         if(jidx<j_index_end)
 619         {
 620
 621             jnrA             = jjnr[jidx];
 622             j_coord_offsetA  = DIM*jnrA;
 623
 624             /* load j atom coordinates */
 625             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 626                                               &jx0,&jy0,&jz0);
 627
 628             /* Calculate displacement vector */
 629             dx00             = _mm_sub_pd(ix0,jx0);
 630             dy00             = _mm_sub_pd(iy0,jy0);
 631             dz00             = _mm_sub_pd(iz0,jz0);
 632
 633             /* Calculate squared distance and things based on it */
 634             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 635
 636             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 637
 638             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 639
 640             /* Load parameters for j particles */
 641             jq0              = _mm_load_sd(charge+jnrA+0);
 642             vdwjidx0A        = 2*vdwtype[jnrA+0];
 643
 644             /**************************
 645              * CALCULATE INTERACTIONS *
 646              **************************/
 647
 648             if (gmx_mm_any_lt(rsq00,rcutoff2))
 649             {
 650
 651             r00              = _mm_mul_pd(rsq00,rinv00);
 652
 653             /* Compute parameters for interactions between i and j atoms */
 654             qq00             = _mm_mul_pd(iq0,jq0);
 655             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 656
 657             /* Calculate table index by multiplying r with table scale and truncate to integer */
 658             rt               = _mm_mul_pd(r00,vftabscale);
 659             vfitab           = _mm_cvttpd_epi32(rt);
 660             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 661             vfitab           = _mm_slli_epi32(vfitab,3);
 662
 663             /* REACTION-FIELD ELECTROSTATICS */
 664             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 665
 666             /* CUBIC SPLINE TABLE DISPERSION */
 667             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 668             F                = _mm_setzero_pd();
 669             GMX_MM_TRANSPOSE2_PD(Y,F);
 670             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 671             H                = _mm_setzero_pd();
 672             GMX_MM_TRANSPOSE2_PD(G,H);
 673             Heps             = _mm_mul_pd(vfeps,H);
 674             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 675             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 676             fvdw6            = _mm_mul_pd(c6_00,FF);
 677
 678             /* CUBIC SPLINE TABLE REPULSION */
 679             vfitab           = _mm_add_epi32(vfitab,ifour);
 680             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 681             F                = _mm_setzero_pd();
 682             GMX_MM_TRANSPOSE2_PD(Y,F);
 683             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 684             H                = _mm_setzero_pd();
 685             GMX_MM_TRANSPOSE2_PD(G,H);
 686             Heps             = _mm_mul_pd(vfeps,H);
 687             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 688             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 689             fvdw12           = _mm_mul_pd(c12_00,FF);
 690             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 691
 692             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 693
 694             fscal            = _mm_add_pd(felec,fvdw);
 695
 696             fscal            = _mm_and_pd(fscal,cutoff_mask);
 697
 698             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 699
 700             /* Calculate temporary vectorial force */
 701             tx               = _mm_mul_pd(fscal,dx00);
 702             ty               = _mm_mul_pd(fscal,dy00);
 703             tz               = _mm_mul_pd(fscal,dz00);
 704
 705             /* Update vectorial force */
 706             fix0             = _mm_add_pd(fix0,tx);
 707             fiy0             = _mm_add_pd(fiy0,ty);
 708             fiz0             = _mm_add_pd(fiz0,tz);
 709
 710             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 711
 712             }
 713
 714             /* Inner loop uses 57 flops */
 715         }
 716
 717         /* End of innermost loop */
 718
 719         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 720                                               f+i_coord_offset,fshift+i_shift_offset);
 721
 722         /* Increment number of inner iterations */
 723         inneriter                  += j_index_end - j_index_start;
 724
 725         /* Outer loop uses 7 flops */
 726     }
 727
 728     /* Increment number of outer iterations */
 729     outeriter        += nri;
 730
 731     /* Update outer/inner flops */
 732
 733     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*57);
 734 }