src/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRF_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_ElecRF_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_ElecRF_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     /* Avoid stupid compiler warnings */
 111     jnrA = jnrB = 0;
 112     j_coord_offsetA = 0;
 113     j_coord_offsetB = 0;
 114
 115     outeriter        = 0;
 116     inneriter        = 0;
 117
 118     /* Start outer loop over neighborlists */
 119     for(iidx=0; iidx<nri; iidx++)
 120     {
 121         /* Load shift vector for this list */
 122         i_shift_offset   = DIM*shiftidx[iidx];
 123
 124         /* Load limits for loop over neighbors */
 125         j_index_start    = jindex[iidx];
 126         j_index_end      = jindex[iidx+1];
 127
 128         /* Get outer coordinate index */
 129         inr              = iinr[iidx];
 130         i_coord_offset   = DIM*inr;
 131
 132         /* Load i particle coords and add shift vector */
 133         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 134
 135         fix0             = _mm_setzero_pd();
 136         fiy0             = _mm_setzero_pd();
 137         fiz0             = _mm_setzero_pd();
 138
 139         /* Load parameters for i particles */
 140         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 141         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143         /* Reset potential sums */
 144         velecsum         = _mm_setzero_pd();
 145         vvdwsum          = _mm_setzero_pd();
 146
 147         /* Start inner kernel loop */
 148         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 149         {
 150
 151             /* Get j neighbor index, and coordinate index */
 152             jnrA             = jjnr[jidx];
 153             jnrB             = jjnr[jidx+1];
 154             j_coord_offsetA  = DIM*jnrA;
 155             j_coord_offsetB  = DIM*jnrB;
 156
 157             /* load j atom coordinates */
 158             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 159                                               &jx0,&jy0,&jz0);
 160
 161             /* Calculate displacement vector */
 162             dx00             = _mm_sub_pd(ix0,jx0);
 163             dy00             = _mm_sub_pd(iy0,jy0);
 164             dz00             = _mm_sub_pd(iz0,jz0);
 165
 166             /* Calculate squared distance and things based on it */
 167             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 168
 169             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 170
 171             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 172
 173             /* Load parameters for j particles */
 174             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 175             vdwjidx0A        = 2*vdwtype[jnrA+0];
 176             vdwjidx0B        = 2*vdwtype[jnrB+0];
 177
 178             /**************************
 179              * CALCULATE INTERACTIONS *
 180              **************************/
 181
 182             r00              = _mm_mul_pd(rsq00,rinv00);
 183
 184             /* Compute parameters for interactions between i and j atoms */
 185             qq00             = _mm_mul_pd(iq0,jq0);
 186             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 187                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 188
 189             /* Calculate table index by multiplying r with table scale and truncate to integer */
 190             rt               = _mm_mul_pd(r00,vftabscale);
 191             vfitab           = _mm_cvttpd_epi32(rt);
 192             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 193             vfitab           = _mm_slli_epi32(vfitab,3);
 194
 195             /* REACTION-FIELD ELECTROSTATICS */
 196             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 197             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 198
 199             /* CUBIC SPLINE TABLE DISPERSION */
 200             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 201             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 202             GMX_MM_TRANSPOSE2_PD(Y,F);
 203             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 204             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 205             GMX_MM_TRANSPOSE2_PD(G,H);
 206             Heps             = _mm_mul_pd(vfeps,H);
 207             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 208             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 209             vvdw6            = _mm_mul_pd(c6_00,VV);
 210             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 211             fvdw6            = _mm_mul_pd(c6_00,FF);
 212
 213             /* CUBIC SPLINE TABLE REPULSION */
 214             vfitab           = _mm_add_epi32(vfitab,ifour);
 215             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 216             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 217             GMX_MM_TRANSPOSE2_PD(Y,F);
 218             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 219             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 220             GMX_MM_TRANSPOSE2_PD(G,H);
 221             Heps             = _mm_mul_pd(vfeps,H);
 222             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 223             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 224             vvdw12           = _mm_mul_pd(c12_00,VV);
 225             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 226             fvdw12           = _mm_mul_pd(c12_00,FF);
 227             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 228             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 229
 230             /* Update potential sum for this i atom from the interaction with this j atom. */
 231             velecsum         = _mm_add_pd(velecsum,velec);
 232             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 233
 234             fscal            = _mm_add_pd(felec,fvdw);
 235
 236             /* Calculate temporary vectorial force */
 237             tx               = _mm_mul_pd(fscal,dx00);
 238             ty               = _mm_mul_pd(fscal,dy00);
 239             tz               = _mm_mul_pd(fscal,dz00);
 240
 241             /* Update vectorial force */
 242             fix0             = _mm_add_pd(fix0,tx);
 243             fiy0             = _mm_add_pd(fiy0,ty);
 244             fiz0             = _mm_add_pd(fiz0,tz);
 245
 246             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 247
 248             /* Inner loop uses 67 flops */
 249         }
 250
 251         if(jidx<j_index_end)
 252         {
 253
 254             jnrA             = jjnr[jidx];
 255             j_coord_offsetA  = DIM*jnrA;
 256
 257             /* load j atom coordinates */
 258             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 259                                               &jx0,&jy0,&jz0);
 260
 261             /* Calculate displacement vector */
 262             dx00             = _mm_sub_pd(ix0,jx0);
 263             dy00             = _mm_sub_pd(iy0,jy0);
 264             dz00             = _mm_sub_pd(iz0,jz0);
 265
 266             /* Calculate squared distance and things based on it */
 267             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 268
 269             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 270
 271             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 272
 273             /* Load parameters for j particles */
 274             jq0              = _mm_load_sd(charge+jnrA+0);
 275             vdwjidx0A        = 2*vdwtype[jnrA+0];
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             r00              = _mm_mul_pd(rsq00,rinv00);
 282
 283             /* Compute parameters for interactions between i and j atoms */
 284             qq00             = _mm_mul_pd(iq0,jq0);
 285             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 286
 287             /* Calculate table index by multiplying r with table scale and truncate to integer */
 288             rt               = _mm_mul_pd(r00,vftabscale);
 289             vfitab           = _mm_cvttpd_epi32(rt);
 290             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 291             vfitab           = _mm_slli_epi32(vfitab,3);
 292
 293             /* REACTION-FIELD ELECTROSTATICS */
 294             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 295             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 296
 297             /* CUBIC SPLINE TABLE DISPERSION */
 298             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 299             F                = _mm_setzero_pd();
 300             GMX_MM_TRANSPOSE2_PD(Y,F);
 301             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 302             H                = _mm_setzero_pd();
 303             GMX_MM_TRANSPOSE2_PD(G,H);
 304             Heps             = _mm_mul_pd(vfeps,H);
 305             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 306             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 307             vvdw6            = _mm_mul_pd(c6_00,VV);
 308             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 309             fvdw6            = _mm_mul_pd(c6_00,FF);
 310
 311             /* CUBIC SPLINE TABLE REPULSION */
 312             vfitab           = _mm_add_epi32(vfitab,ifour);
 313             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 314             F                = _mm_setzero_pd();
 315             GMX_MM_TRANSPOSE2_PD(Y,F);
 316             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 317             H                = _mm_setzero_pd();
 318             GMX_MM_TRANSPOSE2_PD(G,H);
 319             Heps             = _mm_mul_pd(vfeps,H);
 320             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 321             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 322             vvdw12           = _mm_mul_pd(c12_00,VV);
 323             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 324             fvdw12           = _mm_mul_pd(c12_00,FF);
 325             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 326             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 327
 328             /* Update potential sum for this i atom from the interaction with this j atom. */
 329             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 330             velecsum         = _mm_add_pd(velecsum,velec);
 331             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 332             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 333
 334             fscal            = _mm_add_pd(felec,fvdw);
 335
 336             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 337
 338             /* Calculate temporary vectorial force */
 339             tx               = _mm_mul_pd(fscal,dx00);
 340             ty               = _mm_mul_pd(fscal,dy00);
 341             tz               = _mm_mul_pd(fscal,dz00);
 342
 343             /* Update vectorial force */
 344             fix0             = _mm_add_pd(fix0,tx);
 345             fiy0             = _mm_add_pd(fiy0,ty);
 346             fiz0             = _mm_add_pd(fiz0,tz);
 347
 348             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 349
 350             /* Inner loop uses 67 flops */
 351         }
 352
 353         /* End of innermost loop */
 354
 355         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 356                                               f+i_coord_offset,fshift+i_shift_offset);
 357
 358         ggid                        = gid[iidx];
 359         /* Update potential energies */
 360         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 361         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 362
 363         /* Increment number of inner iterations */
 364         inneriter                  += j_index_end - j_index_start;
 365
 366         /* Outer loop uses 9 flops */
 367     }
 368
 369     /* Increment number of outer iterations */
 370     outeriter        += nri;
 371
 372     /* Update outer/inner flops */
 373
 374     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*67);
 375 }
 376 /*
 377  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sse2_double
 378  * Electrostatics interaction: ReactionField
 379  * VdW interaction:            CubicSplineTable
 380  * Geometry:                   Particle-Particle
 381  * Calculate force/pot:        Force
 382  */
 383 void
 384 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sse2_double
 385                     (t_nblist * gmx_restrict                nlist,
 386                      rvec * gmx_restrict                    xx,
 387                      rvec * gmx_restrict                    ff,
 388                      t_forcerec * gmx_restrict              fr,
 389                      t_mdatoms * gmx_restrict               mdatoms,
 390                      nb_kernel_data_t * gmx_restrict        kernel_data,
 391                      t_nrnb * gmx_restrict                  nrnb)
 392 {
 393     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 394      * just 0 for non-waters.
 395      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 396      * jnr indices corresponding to data put in the four positions in the SIMD register.
 397      */
 398     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 399     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 400     int              jnrA,jnrB;
 401     int              j_coord_offsetA,j_coord_offsetB;
 402     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 403     real             rcutoff_scalar;
 404     real             *shiftvec,*fshift,*x,*f;
 405     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 406     int              vdwioffset0;
 407     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 408     int              vdwjidx0A,vdwjidx0B;
 409     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 410     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 411     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 412     real             *charge;
 413     int              nvdwtype;
 414     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 415     int              *vdwtype;
 416     real             *vdwparam;
 417     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 418     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 419     __m128i          vfitab;
 420     __m128i          ifour       = _mm_set1_epi32(4);
 421     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 422     real             *vftab;
 423     __m128d          dummy_mask,cutoff_mask;
 424     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 425     __m128d          one     = _mm_set1_pd(1.0);
 426     __m128d          two     = _mm_set1_pd(2.0);
 427     x                = xx[0];
 428     f                = ff[0];
 429
 430     nri              = nlist->nri;
 431     iinr             = nlist->iinr;
 432     jindex           = nlist->jindex;
 433     jjnr             = nlist->jjnr;
 434     shiftidx         = nlist->shift;
 435     gid              = nlist->gid;
 436     shiftvec         = fr->shift_vec[0];
 437     fshift           = fr->fshift[0];
 438     facel            = _mm_set1_pd(fr->epsfac);
 439     charge           = mdatoms->chargeA;
 440     krf              = _mm_set1_pd(fr->ic->k_rf);
 441     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 442     crf              = _mm_set1_pd(fr->ic->c_rf);
 443     nvdwtype         = fr->ntype;
 444     vdwparam         = fr->nbfp;
 445     vdwtype          = mdatoms->typeA;
 446
 447     vftab            = kernel_data->table_vdw->data;
 448     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 449
 450     /* Avoid stupid compiler warnings */
 451     jnrA = jnrB = 0;
 452     j_coord_offsetA = 0;
 453     j_coord_offsetB = 0;
 454
 455     outeriter        = 0;
 456     inneriter        = 0;
 457
 458     /* Start outer loop over neighborlists */
 459     for(iidx=0; iidx<nri; iidx++)
 460     {
 461         /* Load shift vector for this list */
 462         i_shift_offset   = DIM*shiftidx[iidx];
 463
 464         /* Load limits for loop over neighbors */
 465         j_index_start    = jindex[iidx];
 466         j_index_end      = jindex[iidx+1];
 467
 468         /* Get outer coordinate index */
 469         inr              = iinr[iidx];
 470         i_coord_offset   = DIM*inr;
 471
 472         /* Load i particle coords and add shift vector */
 473         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 474
 475         fix0             = _mm_setzero_pd();
 476         fiy0             = _mm_setzero_pd();
 477         fiz0             = _mm_setzero_pd();
 478
 479         /* Load parameters for i particles */
 480         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 481         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 482
 483         /* Start inner kernel loop */
 484         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 485         {
 486
 487             /* Get j neighbor index, and coordinate index */
 488             jnrA             = jjnr[jidx];
 489             jnrB             = jjnr[jidx+1];
 490             j_coord_offsetA  = DIM*jnrA;
 491             j_coord_offsetB  = DIM*jnrB;
 492
 493             /* load j atom coordinates */
 494             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 495                                               &jx0,&jy0,&jz0);
 496
 497             /* Calculate displacement vector */
 498             dx00             = _mm_sub_pd(ix0,jx0);
 499             dy00             = _mm_sub_pd(iy0,jy0);
 500             dz00             = _mm_sub_pd(iz0,jz0);
 501
 502             /* Calculate squared distance and things based on it */
 503             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 504
 505             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 506
 507             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 508
 509             /* Load parameters for j particles */
 510             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 511             vdwjidx0A        = 2*vdwtype[jnrA+0];
 512             vdwjidx0B        = 2*vdwtype[jnrB+0];
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             r00              = _mm_mul_pd(rsq00,rinv00);
 519
 520             /* Compute parameters for interactions between i and j atoms */
 521             qq00             = _mm_mul_pd(iq0,jq0);
 522             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 523                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 524
 525             /* Calculate table index by multiplying r with table scale and truncate to integer */
 526             rt               = _mm_mul_pd(r00,vftabscale);
 527             vfitab           = _mm_cvttpd_epi32(rt);
 528             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 529             vfitab           = _mm_slli_epi32(vfitab,3);
 530
 531             /* REACTION-FIELD ELECTROSTATICS */
 532             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 533
 534             /* CUBIC SPLINE TABLE DISPERSION */
 535             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 536             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 537             GMX_MM_TRANSPOSE2_PD(Y,F);
 538             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 539             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 540             GMX_MM_TRANSPOSE2_PD(G,H);
 541             Heps             = _mm_mul_pd(vfeps,H);
 542             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 543             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 544             fvdw6            = _mm_mul_pd(c6_00,FF);
 545
 546             /* CUBIC SPLINE TABLE REPULSION */
 547             vfitab           = _mm_add_epi32(vfitab,ifour);
 548             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 549             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 550             GMX_MM_TRANSPOSE2_PD(Y,F);
 551             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 552             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 553             GMX_MM_TRANSPOSE2_PD(G,H);
 554             Heps             = _mm_mul_pd(vfeps,H);
 555             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 556             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 557             fvdw12           = _mm_mul_pd(c12_00,FF);
 558             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 559
 560             fscal            = _mm_add_pd(felec,fvdw);
 561
 562             /* Calculate temporary vectorial force */
 563             tx               = _mm_mul_pd(fscal,dx00);
 564             ty               = _mm_mul_pd(fscal,dy00);
 565             tz               = _mm_mul_pd(fscal,dz00);
 566
 567             /* Update vectorial force */
 568             fix0             = _mm_add_pd(fix0,tx);
 569             fiy0             = _mm_add_pd(fiy0,ty);
 570             fiz0             = _mm_add_pd(fiz0,tz);
 571
 572             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 573
 574             /* Inner loop uses 54 flops */
 575         }
 576
 577         if(jidx<j_index_end)
 578         {
 579
 580             jnrA             = jjnr[jidx];
 581             j_coord_offsetA  = DIM*jnrA;
 582
 583             /* load j atom coordinates */
 584             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 585                                               &jx0,&jy0,&jz0);
 586
 587             /* Calculate displacement vector */
 588             dx00             = _mm_sub_pd(ix0,jx0);
 589             dy00             = _mm_sub_pd(iy0,jy0);
 590             dz00             = _mm_sub_pd(iz0,jz0);
 591
 592             /* Calculate squared distance and things based on it */
 593             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 594
 595             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 596
 597             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 598
 599             /* Load parameters for j particles */
 600             jq0              = _mm_load_sd(charge+jnrA+0);
 601             vdwjidx0A        = 2*vdwtype[jnrA+0];
 602
 603             /**************************
 604              * CALCULATE INTERACTIONS *
 605              **************************/
 606
 607             r00              = _mm_mul_pd(rsq00,rinv00);
 608
 609             /* Compute parameters for interactions between i and j atoms */
 610             qq00             = _mm_mul_pd(iq0,jq0);
 611             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 612
 613             /* Calculate table index by multiplying r with table scale and truncate to integer */
 614             rt               = _mm_mul_pd(r00,vftabscale);
 615             vfitab           = _mm_cvttpd_epi32(rt);
 616             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 617             vfitab           = _mm_slli_epi32(vfitab,3);
 618
 619             /* REACTION-FIELD ELECTROSTATICS */
 620             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 621
 622             /* CUBIC SPLINE TABLE DISPERSION */
 623             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 624             F                = _mm_setzero_pd();
 625             GMX_MM_TRANSPOSE2_PD(Y,F);
 626             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 627             H                = _mm_setzero_pd();
 628             GMX_MM_TRANSPOSE2_PD(G,H);
 629             Heps             = _mm_mul_pd(vfeps,H);
 630             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 631             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 632             fvdw6            = _mm_mul_pd(c6_00,FF);
 633
 634             /* CUBIC SPLINE TABLE REPULSION */
 635             vfitab           = _mm_add_epi32(vfitab,ifour);
 636             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 637             F                = _mm_setzero_pd();
 638             GMX_MM_TRANSPOSE2_PD(Y,F);
 639             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 640             H                = _mm_setzero_pd();
 641             GMX_MM_TRANSPOSE2_PD(G,H);
 642             Heps             = _mm_mul_pd(vfeps,H);
 643             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 644             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 645             fvdw12           = _mm_mul_pd(c12_00,FF);
 646             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 647
 648             fscal            = _mm_add_pd(felec,fvdw);
 649
 650             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 651
 652             /* Calculate temporary vectorial force */
 653             tx               = _mm_mul_pd(fscal,dx00);
 654             ty               = _mm_mul_pd(fscal,dy00);
 655             tz               = _mm_mul_pd(fscal,dz00);
 656
 657             /* Update vectorial force */
 658             fix0             = _mm_add_pd(fix0,tx);
 659             fiy0             = _mm_add_pd(fiy0,ty);
 660             fiz0             = _mm_add_pd(fiz0,tz);
 661
 662             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 663
 664             /* Inner loop uses 54 flops */
 665         }
 666
 667         /* End of innermost loop */
 668
 669         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 670                                               f+i_coord_offset,fshift+i_shift_offset);
 671
 672         /* Increment number of inner iterations */
 673         inneriter                  += j_index_end - j_index_start;
 674
 675         /* Outer loop uses 7 flops */
 676     }
 677
 678     /* Increment number of outer iterations */
 679     outeriter        += nri;
 680
 681     /* Update outer/inner flops */
 682
 683     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*54);
 684 }