src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_double.h"
  48 #include "kernelutil_x86_sse4_1_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sse4_1_double
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sse4_1_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB;
  75     int              j_coord_offsetA,j_coord_offsetB;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  80     int              vdwioffset0;
  81     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  82     int              vdwjidx0A,vdwjidx0B;
  83     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  84     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  85     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  86     real             *charge;
  87     int              nvdwtype;
  88     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  89     int              *vdwtype;
  90     real             *vdwparam;
  91     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  92     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  93     __m128i          vfitab;
  94     __m128i          ifour       = _mm_set1_epi32(4);
  95     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
  96     real             *vftab;
  97     __m128d          dummy_mask,cutoff_mask;
  98     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  99     __m128d          one     = _mm_set1_pd(1.0);
 100     __m128d          two     = _mm_set1_pd(2.0);
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = _mm_set1_pd(fr->epsfac);
 113     charge           = mdatoms->chargeA;
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     vftab            = kernel_data->table_elec->data;
 119     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 120
 121     /* Avoid stupid compiler warnings */
 122     jnrA = jnrB = 0;
 123     j_coord_offsetA = 0;
 124     j_coord_offsetB = 0;
 125
 126     outeriter        = 0;
 127     inneriter        = 0;
 128
 129     /* Start outer loop over neighborlists */
 130     for(iidx=0; iidx<nri; iidx++)
 131     {
 132         /* Load shift vector for this list */
 133         i_shift_offset   = DIM*shiftidx[iidx];
 134
 135         /* Load limits for loop over neighbors */
 136         j_index_start    = jindex[iidx];
 137         j_index_end      = jindex[iidx+1];
 138
 139         /* Get outer coordinate index */
 140         inr              = iinr[iidx];
 141         i_coord_offset   = DIM*inr;
 142
 143         /* Load i particle coords and add shift vector */
 144         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 145
 146         fix0             = _mm_setzero_pd();
 147         fiy0             = _mm_setzero_pd();
 148         fiz0             = _mm_setzero_pd();
 149
 150         /* Load parameters for i particles */
 151         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 152         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 153
 154         /* Reset potential sums */
 155         velecsum         = _mm_setzero_pd();
 156         vvdwsum          = _mm_setzero_pd();
 157
 158         /* Start inner kernel loop */
 159         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 160         {
 161
 162             /* Get j neighbor index, and coordinate index */
 163             jnrA             = jjnr[jidx];
 164             jnrB             = jjnr[jidx+1];
 165             j_coord_offsetA  = DIM*jnrA;
 166             j_coord_offsetB  = DIM*jnrB;
 167
 168             /* load j atom coordinates */
 169             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 170                                               &jx0,&jy0,&jz0);
 171
 172             /* Calculate displacement vector */
 173             dx00             = _mm_sub_pd(ix0,jx0);
 174             dy00             = _mm_sub_pd(iy0,jy0);
 175             dz00             = _mm_sub_pd(iz0,jz0);
 176
 177             /* Calculate squared distance and things based on it */
 178             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 179
 180             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 181
 182             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 183
 184             /* Load parameters for j particles */
 185             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 186             vdwjidx0A        = 2*vdwtype[jnrA+0];
 187             vdwjidx0B        = 2*vdwtype[jnrB+0];
 188
 189             /**************************
 190              * CALCULATE INTERACTIONS *
 191              **************************/
 192
 193             r00              = _mm_mul_pd(rsq00,rinv00);
 194
 195             /* Compute parameters for interactions between i and j atoms */
 196             qq00             = _mm_mul_pd(iq0,jq0);
 197             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 198                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 199
 200             /* Calculate table index by multiplying r with table scale and truncate to integer */
 201             rt               = _mm_mul_pd(r00,vftabscale);
 202             vfitab           = _mm_cvttpd_epi32(rt);
 203             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 204             vfitab           = _mm_slli_epi32(vfitab,2);
 205
 206             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 207             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 208             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 209             GMX_MM_TRANSPOSE2_PD(Y,F);
 210             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 211             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 212             GMX_MM_TRANSPOSE2_PD(G,H);
 213             Heps             = _mm_mul_pd(vfeps,H);
 214             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 215             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 216             velec            = _mm_mul_pd(qq00,VV);
 217             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 218             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 219
 220             /* LENNARD-JONES DISPERSION/REPULSION */
 221
 222             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 223             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 224             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 225             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 226             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 227
 228             /* Update potential sum for this i atom from the interaction with this j atom. */
 229             velecsum         = _mm_add_pd(velecsum,velec);
 230             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 231
 232             fscal            = _mm_add_pd(felec,fvdw);
 233
 234             /* Calculate temporary vectorial force */
 235             tx               = _mm_mul_pd(fscal,dx00);
 236             ty               = _mm_mul_pd(fscal,dy00);
 237             tz               = _mm_mul_pd(fscal,dz00);
 238
 239             /* Update vectorial force */
 240             fix0             = _mm_add_pd(fix0,tx);
 241             fiy0             = _mm_add_pd(fiy0,ty);
 242             fiz0             = _mm_add_pd(fiz0,tz);
 243
 244             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 245
 246             /* Inner loop uses 56 flops */
 247         }
 248
 249         if(jidx<j_index_end)
 250         {
 251
 252             jnrA             = jjnr[jidx];
 253             j_coord_offsetA  = DIM*jnrA;
 254
 255             /* load j atom coordinates */
 256             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 257                                               &jx0,&jy0,&jz0);
 258
 259             /* Calculate displacement vector */
 260             dx00             = _mm_sub_pd(ix0,jx0);
 261             dy00             = _mm_sub_pd(iy0,jy0);
 262             dz00             = _mm_sub_pd(iz0,jz0);
 263
 264             /* Calculate squared distance and things based on it */
 265             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 266
 267             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 268
 269             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 270
 271             /* Load parameters for j particles */
 272             jq0              = _mm_load_sd(charge+jnrA+0);
 273             vdwjidx0A        = 2*vdwtype[jnrA+0];
 274
 275             /**************************
 276              * CALCULATE INTERACTIONS *
 277              **************************/
 278
 279             r00              = _mm_mul_pd(rsq00,rinv00);
 280
 281             /* Compute parameters for interactions between i and j atoms */
 282             qq00             = _mm_mul_pd(iq0,jq0);
 283             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 284
 285             /* Calculate table index by multiplying r with table scale and truncate to integer */
 286             rt               = _mm_mul_pd(r00,vftabscale);
 287             vfitab           = _mm_cvttpd_epi32(rt);
 288             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 289             vfitab           = _mm_slli_epi32(vfitab,2);
 290
 291             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 292             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 293             F                = _mm_setzero_pd();
 294             GMX_MM_TRANSPOSE2_PD(Y,F);
 295             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 296             H                = _mm_setzero_pd();
 297             GMX_MM_TRANSPOSE2_PD(G,H);
 298             Heps             = _mm_mul_pd(vfeps,H);
 299             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 300             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 301             velec            = _mm_mul_pd(qq00,VV);
 302             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 303             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 304
 305             /* LENNARD-JONES DISPERSION/REPULSION */
 306
 307             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 308             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 309             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 310             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 311             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 312
 313             /* Update potential sum for this i atom from the interaction with this j atom. */
 314             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 315             velecsum         = _mm_add_pd(velecsum,velec);
 316             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 317             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 318
 319             fscal            = _mm_add_pd(felec,fvdw);
 320
 321             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 322
 323             /* Calculate temporary vectorial force */
 324             tx               = _mm_mul_pd(fscal,dx00);
 325             ty               = _mm_mul_pd(fscal,dy00);
 326             tz               = _mm_mul_pd(fscal,dz00);
 327
 328             /* Update vectorial force */
 329             fix0             = _mm_add_pd(fix0,tx);
 330             fiy0             = _mm_add_pd(fiy0,ty);
 331             fiz0             = _mm_add_pd(fiz0,tz);
 332
 333             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 334
 335             /* Inner loop uses 56 flops */
 336         }
 337
 338         /* End of innermost loop */
 339
 340         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 341                                               f+i_coord_offset,fshift+i_shift_offset);
 342
 343         ggid                        = gid[iidx];
 344         /* Update potential energies */
 345         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 346         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 347
 348         /* Increment number of inner iterations */
 349         inneriter                  += j_index_end - j_index_start;
 350
 351         /* Outer loop uses 9 flops */
 352     }
 353
 354     /* Increment number of outer iterations */
 355     outeriter        += nri;
 356
 357     /* Update outer/inner flops */
 358
 359     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*56);
 360 }
 361 /*
 362  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_double
 363  * Electrostatics interaction: CubicSplineTable
 364  * VdW interaction:            LennardJones
 365  * Geometry:                   Particle-Particle
 366  * Calculate force/pot:        Force
 367  */
 368 void
 369 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_double
 370                     (t_nblist                    * gmx_restrict       nlist,
 371                      rvec                        * gmx_restrict          xx,
 372                      rvec                        * gmx_restrict          ff,
 373                      t_forcerec                  * gmx_restrict          fr,
 374                      t_mdatoms                   * gmx_restrict     mdatoms,
 375                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 376                      t_nrnb                      * gmx_restrict        nrnb)
 377 {
 378     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 379      * just 0 for non-waters.
 380      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 381      * jnr indices corresponding to data put in the four positions in the SIMD register.
 382      */
 383     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 384     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 385     int              jnrA,jnrB;
 386     int              j_coord_offsetA,j_coord_offsetB;
 387     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 388     real             rcutoff_scalar;
 389     real             *shiftvec,*fshift,*x,*f;
 390     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 391     int              vdwioffset0;
 392     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 393     int              vdwjidx0A,vdwjidx0B;
 394     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 395     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 396     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 397     real             *charge;
 398     int              nvdwtype;
 399     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 400     int              *vdwtype;
 401     real             *vdwparam;
 402     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 403     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 404     __m128i          vfitab;
 405     __m128i          ifour       = _mm_set1_epi32(4);
 406     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 407     real             *vftab;
 408     __m128d          dummy_mask,cutoff_mask;
 409     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 410     __m128d          one     = _mm_set1_pd(1.0);
 411     __m128d          two     = _mm_set1_pd(2.0);
 412     x                = xx[0];
 413     f                = ff[0];
 414
 415     nri              = nlist->nri;
 416     iinr             = nlist->iinr;
 417     jindex           = nlist->jindex;
 418     jjnr             = nlist->jjnr;
 419     shiftidx         = nlist->shift;
 420     gid              = nlist->gid;
 421     shiftvec         = fr->shift_vec[0];
 422     fshift           = fr->fshift[0];
 423     facel            = _mm_set1_pd(fr->epsfac);
 424     charge           = mdatoms->chargeA;
 425     nvdwtype         = fr->ntype;
 426     vdwparam         = fr->nbfp;
 427     vdwtype          = mdatoms->typeA;
 428
 429     vftab            = kernel_data->table_elec->data;
 430     vftabscale       = _mm_set1_pd(kernel_data->table_elec->scale);
 431
 432     /* Avoid stupid compiler warnings */
 433     jnrA = jnrB = 0;
 434     j_coord_offsetA = 0;
 435     j_coord_offsetB = 0;
 436
 437     outeriter        = 0;
 438     inneriter        = 0;
 439
 440     /* Start outer loop over neighborlists */
 441     for(iidx=0; iidx<nri; iidx++)
 442     {
 443         /* Load shift vector for this list */
 444         i_shift_offset   = DIM*shiftidx[iidx];
 445
 446         /* Load limits for loop over neighbors */
 447         j_index_start    = jindex[iidx];
 448         j_index_end      = jindex[iidx+1];
 449
 450         /* Get outer coordinate index */
 451         inr              = iinr[iidx];
 452         i_coord_offset   = DIM*inr;
 453
 454         /* Load i particle coords and add shift vector */
 455         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 456
 457         fix0             = _mm_setzero_pd();
 458         fiy0             = _mm_setzero_pd();
 459         fiz0             = _mm_setzero_pd();
 460
 461         /* Load parameters for i particles */
 462         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 463         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 464
 465         /* Start inner kernel loop */
 466         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 467         {
 468
 469             /* Get j neighbor index, and coordinate index */
 470             jnrA             = jjnr[jidx];
 471             jnrB             = jjnr[jidx+1];
 472             j_coord_offsetA  = DIM*jnrA;
 473             j_coord_offsetB  = DIM*jnrB;
 474
 475             /* load j atom coordinates */
 476             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 477                                               &jx0,&jy0,&jz0);
 478
 479             /* Calculate displacement vector */
 480             dx00             = _mm_sub_pd(ix0,jx0);
 481             dy00             = _mm_sub_pd(iy0,jy0);
 482             dz00             = _mm_sub_pd(iz0,jz0);
 483
 484             /* Calculate squared distance and things based on it */
 485             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 486
 487             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 488
 489             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 490
 491             /* Load parameters for j particles */
 492             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 493             vdwjidx0A        = 2*vdwtype[jnrA+0];
 494             vdwjidx0B        = 2*vdwtype[jnrB+0];
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             r00              = _mm_mul_pd(rsq00,rinv00);
 501
 502             /* Compute parameters for interactions between i and j atoms */
 503             qq00             = _mm_mul_pd(iq0,jq0);
 504             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 505                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 506
 507             /* Calculate table index by multiplying r with table scale and truncate to integer */
 508             rt               = _mm_mul_pd(r00,vftabscale);
 509             vfitab           = _mm_cvttpd_epi32(rt);
 510             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 511             vfitab           = _mm_slli_epi32(vfitab,2);
 512
 513             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 514             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 515             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 516             GMX_MM_TRANSPOSE2_PD(Y,F);
 517             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 518             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 519             GMX_MM_TRANSPOSE2_PD(G,H);
 520             Heps             = _mm_mul_pd(vfeps,H);
 521             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 522             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 523             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 524
 525             /* LENNARD-JONES DISPERSION/REPULSION */
 526
 527             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 528             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 529
 530             fscal            = _mm_add_pd(felec,fvdw);
 531
 532             /* Calculate temporary vectorial force */
 533             tx               = _mm_mul_pd(fscal,dx00);
 534             ty               = _mm_mul_pd(fscal,dy00);
 535             tz               = _mm_mul_pd(fscal,dz00);
 536
 537             /* Update vectorial force */
 538             fix0             = _mm_add_pd(fix0,tx);
 539             fiy0             = _mm_add_pd(fiy0,ty);
 540             fiz0             = _mm_add_pd(fiz0,tz);
 541
 542             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 543
 544             /* Inner loop uses 47 flops */
 545         }
 546
 547         if(jidx<j_index_end)
 548         {
 549
 550             jnrA             = jjnr[jidx];
 551             j_coord_offsetA  = DIM*jnrA;
 552
 553             /* load j atom coordinates */
 554             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 555                                               &jx0,&jy0,&jz0);
 556
 557             /* Calculate displacement vector */
 558             dx00             = _mm_sub_pd(ix0,jx0);
 559             dy00             = _mm_sub_pd(iy0,jy0);
 560             dz00             = _mm_sub_pd(iz0,jz0);
 561
 562             /* Calculate squared distance and things based on it */
 563             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 564
 565             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 566
 567             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 568
 569             /* Load parameters for j particles */
 570             jq0              = _mm_load_sd(charge+jnrA+0);
 571             vdwjidx0A        = 2*vdwtype[jnrA+0];
 572
 573             /**************************
 574              * CALCULATE INTERACTIONS *
 575              **************************/
 576
 577             r00              = _mm_mul_pd(rsq00,rinv00);
 578
 579             /* Compute parameters for interactions between i and j atoms */
 580             qq00             = _mm_mul_pd(iq0,jq0);
 581             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 582
 583             /* Calculate table index by multiplying r with table scale and truncate to integer */
 584             rt               = _mm_mul_pd(r00,vftabscale);
 585             vfitab           = _mm_cvttpd_epi32(rt);
 586             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 587             vfitab           = _mm_slli_epi32(vfitab,2);
 588
 589             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 590             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 591             F                = _mm_setzero_pd();
 592             GMX_MM_TRANSPOSE2_PD(Y,F);
 593             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 594             H                = _mm_setzero_pd();
 595             GMX_MM_TRANSPOSE2_PD(G,H);
 596             Heps             = _mm_mul_pd(vfeps,H);
 597             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 598             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 599             felec            = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
 600
 601             /* LENNARD-JONES DISPERSION/REPULSION */
 602
 603             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 604             fvdw             = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
 605
 606             fscal            = _mm_add_pd(felec,fvdw);
 607
 608             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 609
 610             /* Calculate temporary vectorial force */
 611             tx               = _mm_mul_pd(fscal,dx00);
 612             ty               = _mm_mul_pd(fscal,dy00);
 613             tz               = _mm_mul_pd(fscal,dz00);
 614
 615             /* Update vectorial force */
 616             fix0             = _mm_add_pd(fix0,tx);
 617             fiy0             = _mm_add_pd(fiy0,ty);
 618             fiz0             = _mm_add_pd(fiz0,tz);
 619
 620             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 621
 622             /* Inner loop uses 47 flops */
 623         }
 624
 625         /* End of innermost loop */
 626
 627         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 628                                               f+i_coord_offset,fshift+i_shift_offset);
 629
 630         /* Increment number of inner iterations */
 631         inneriter                  += j_index_end - j_index_start;
 632
 633         /* Outer loop uses 7 flops */
 634     }
 635
 636     /* Increment number of outer iterations */
 637     outeriter        += nri;
 638
 639     /* Update outer/inner flops */
 640
 641     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*47);
 642 }