src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_sse2_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
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
  48 #include "kernelutil_x86_sse2_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_VF_sse2_double
  52  * Electrostatics interaction: None
  53  * VdW interaction:            LJEwald
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_VF_sse2_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     int              nvdwtype;
  86     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  87     int              *vdwtype;
  88     real             *vdwparam;
  89     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  90     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  91     __m128d           c6grid_00;
  92     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
  93     real             *vdwgridparam;
  94     __m128d           one_half = _mm_set1_pd(0.5);
  95     __m128d           minus_one = _mm_set1_pd(-1.0);
  96     __m128d          dummy_mask,cutoff_mask;
  97     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  98     __m128d          one     = _mm_set1_pd(1.0);
  99     __m128d          two     = _mm_set1_pd(2.0);
 100     x                = xx[0];
 101     f                = ff[0];
 102
 103     nri              = nlist->nri;
 104     iinr             = nlist->iinr;
 105     jindex           = nlist->jindex;
 106     jjnr             = nlist->jjnr;
 107     shiftidx         = nlist->shift;
 108     gid              = nlist->gid;
 109     shiftvec         = fr->shift_vec[0];
 110     fshift           = fr->fshift[0];
 111     nvdwtype         = fr->ntype;
 112     vdwparam         = fr->nbfp;
 113     vdwtype          = mdatoms->typeA;
 114     vdwgridparam     = fr->ljpme_c6grid;
 115     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 116     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
 117     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 118
 119     rcutoff_scalar   = fr->rvdw;
 120     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 121     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 122
 123     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 124     rvdw             = _mm_set1_pd(fr->rvdw);
 125
 126     /* Avoid stupid compiler warnings */
 127     jnrA = jnrB = 0;
 128     j_coord_offsetA = 0;
 129     j_coord_offsetB = 0;
 130
 131     outeriter        = 0;
 132     inneriter        = 0;
 133
 134     /* Start outer loop over neighborlists */
 135     for(iidx=0; iidx<nri; iidx++)
 136     {
 137         /* Load shift vector for this list */
 138         i_shift_offset   = DIM*shiftidx[iidx];
 139
 140         /* Load limits for loop over neighbors */
 141         j_index_start    = jindex[iidx];
 142         j_index_end      = jindex[iidx+1];
 143
 144         /* Get outer coordinate index */
 145         inr              = iinr[iidx];
 146         i_coord_offset   = DIM*inr;
 147
 148         /* Load i particle coords and add shift vector */
 149         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 150
 151         fix0             = _mm_setzero_pd();
 152         fiy0             = _mm_setzero_pd();
 153         fiz0             = _mm_setzero_pd();
 154
 155         /* Load parameters for i particles */
 156         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 157
 158         /* Reset potential sums */
 159         vvdwsum          = _mm_setzero_pd();
 160
 161         /* Start inner kernel loop */
 162         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 163         {
 164
 165             /* Get j neighbor index, and coordinate index */
 166             jnrA             = jjnr[jidx];
 167             jnrB             = jjnr[jidx+1];
 168             j_coord_offsetA  = DIM*jnrA;
 169             j_coord_offsetB  = DIM*jnrB;
 170
 171             /* load j atom coordinates */
 172             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 173                                               &jx0,&jy0,&jz0);
 174
 175             /* Calculate displacement vector */
 176             dx00             = _mm_sub_pd(ix0,jx0);
 177             dy00             = _mm_sub_pd(iy0,jy0);
 178             dz00             = _mm_sub_pd(iz0,jz0);
 179
 180             /* Calculate squared distance and things based on it */
 181             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 182
 183             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 184
 185             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 186
 187             /* Load parameters for j particles */
 188             vdwjidx0A        = 2*vdwtype[jnrA+0];
 189             vdwjidx0B        = 2*vdwtype[jnrB+0];
 190
 191             /**************************
 192              * CALCULATE INTERACTIONS *
 193              **************************/
 194
 195             if (gmx_mm_any_lt(rsq00,rcutoff2))
 196             {
 197
 198             r00              = _mm_mul_pd(rsq00,rinv00);
 199
 200             /* Compute parameters for interactions between i and j atoms */
 201             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 202                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 203
 204             c6grid_00       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
 205                                                                vdwgridparam+vdwioffset0+vdwjidx0B);
 206
 207             /* Analytical LJ-PME */
 208             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 209             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 210             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 211             exponent         = gmx_simd_exp_d(ewcljrsq);
 212             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 213             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 214             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 215             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 216             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 217             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
 218                                _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
 219             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 220             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 221
 222             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 223
 224             /* Update potential sum for this i atom from the interaction with this j atom. */
 225             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 226             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 227
 228             fscal            = fvdw;
 229
 230             fscal            = _mm_and_pd(fscal,cutoff_mask);
 231
 232             /* Calculate temporary vectorial force */
 233             tx               = _mm_mul_pd(fscal,dx00);
 234             ty               = _mm_mul_pd(fscal,dy00);
 235             tz               = _mm_mul_pd(fscal,dz00);
 236
 237             /* Update vectorial force */
 238             fix0             = _mm_add_pd(fix0,tx);
 239             fiy0             = _mm_add_pd(fiy0,ty);
 240             fiz0             = _mm_add_pd(fiz0,tz);
 241
 242             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 243
 244             }
 245
 246             /* Inner loop uses 62 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             vdwjidx0A        = 2*vdwtype[jnrA+0];
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             if (gmx_mm_any_lt(rsq00,rcutoff2))
 279             {
 280
 281             r00              = _mm_mul_pd(rsq00,rinv00);
 282
 283             /* Compute parameters for interactions between i and j atoms */
 284             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 285
 286             c6grid_00       = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
 287
 288             /* Analytical LJ-PME */
 289             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 290             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 291             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 292             exponent         = gmx_simd_exp_d(ewcljrsq);
 293             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 294             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 295             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 296             vvdw6            = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
 297             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 298             vvdw             = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
 299                                _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
 300             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 301             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
 302
 303             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 304
 305             /* Update potential sum for this i atom from the interaction with this j atom. */
 306             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 307             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 308             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 309
 310             fscal            = fvdw;
 311
 312             fscal            = _mm_and_pd(fscal,cutoff_mask);
 313
 314             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 315
 316             /* Calculate temporary vectorial force */
 317             tx               = _mm_mul_pd(fscal,dx00);
 318             ty               = _mm_mul_pd(fscal,dy00);
 319             tz               = _mm_mul_pd(fscal,dz00);
 320
 321             /* Update vectorial force */
 322             fix0             = _mm_add_pd(fix0,tx);
 323             fiy0             = _mm_add_pd(fiy0,ty);
 324             fiz0             = _mm_add_pd(fiz0,tz);
 325
 326             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 327
 328             }
 329
 330             /* Inner loop uses 62 flops */
 331         }
 332
 333         /* End of innermost loop */
 334
 335         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 336                                               f+i_coord_offset,fshift+i_shift_offset);
 337
 338         ggid                        = gid[iidx];
 339         /* Update potential energies */
 340         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 341
 342         /* Increment number of inner iterations */
 343         inneriter                  += j_index_end - j_index_start;
 344
 345         /* Outer loop uses 7 flops */
 346     }
 347
 348     /* Increment number of outer iterations */
 349     outeriter        += nri;
 350
 351     /* Update outer/inner flops */
 352
 353     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*62);
 354 }
 355 /*
 356  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_sse2_double
 357  * Electrostatics interaction: None
 358  * VdW interaction:            LJEwald
 359  * Geometry:                   Particle-Particle
 360  * Calculate force/pot:        Force
 361  */
 362 void
 363 nb_kernel_ElecNone_VdwLJEwSh_GeomP1P1_F_sse2_double
 364                     (t_nblist                    * gmx_restrict       nlist,
 365                      rvec                        * gmx_restrict          xx,
 366                      rvec                        * gmx_restrict          ff,
 367                      t_forcerec                  * gmx_restrict          fr,
 368                      t_mdatoms                   * gmx_restrict     mdatoms,
 369                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 370                      t_nrnb                      * gmx_restrict        nrnb)
 371 {
 372     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 373      * just 0 for non-waters.
 374      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 375      * jnr indices corresponding to data put in the four positions in the SIMD register.
 376      */
 377     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 378     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 379     int              jnrA,jnrB;
 380     int              j_coord_offsetA,j_coord_offsetB;
 381     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 382     real             rcutoff_scalar;
 383     real             *shiftvec,*fshift,*x,*f;
 384     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 385     int              vdwioffset0;
 386     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 387     int              vdwjidx0A,vdwjidx0B;
 388     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 389     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 390     int              nvdwtype;
 391     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 392     int              *vdwtype;
 393     real             *vdwparam;
 394     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 395     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 396     __m128d           c6grid_00;
 397     __m128d           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 398     real             *vdwgridparam;
 399     __m128d           one_half = _mm_set1_pd(0.5);
 400     __m128d           minus_one = _mm_set1_pd(-1.0);
 401     __m128d          dummy_mask,cutoff_mask;
 402     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 403     __m128d          one     = _mm_set1_pd(1.0);
 404     __m128d          two     = _mm_set1_pd(2.0);
 405     x                = xx[0];
 406     f                = ff[0];
 407
 408     nri              = nlist->nri;
 409     iinr             = nlist->iinr;
 410     jindex           = nlist->jindex;
 411     jjnr             = nlist->jjnr;
 412     shiftidx         = nlist->shift;
 413     gid              = nlist->gid;
 414     shiftvec         = fr->shift_vec[0];
 415     fshift           = fr->fshift[0];
 416     nvdwtype         = fr->ntype;
 417     vdwparam         = fr->nbfp;
 418     vdwtype          = mdatoms->typeA;
 419     vdwgridparam     = fr->ljpme_c6grid;
 420     sh_lj_ewald      = _mm_set1_pd(fr->ic->sh_lj_ewald);
 421     ewclj            = _mm_set1_pd(fr->ewaldcoeff_lj);
 422     ewclj2           = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
 423
 424     rcutoff_scalar   = fr->rvdw;
 425     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 426     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 427
 428     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 429     rvdw             = _mm_set1_pd(fr->rvdw);
 430
 431     /* Avoid stupid compiler warnings */
 432     jnrA = jnrB = 0;
 433     j_coord_offsetA = 0;
 434     j_coord_offsetB = 0;
 435
 436     outeriter        = 0;
 437     inneriter        = 0;
 438
 439     /* Start outer loop over neighborlists */
 440     for(iidx=0; iidx<nri; iidx++)
 441     {
 442         /* Load shift vector for this list */
 443         i_shift_offset   = DIM*shiftidx[iidx];
 444
 445         /* Load limits for loop over neighbors */
 446         j_index_start    = jindex[iidx];
 447         j_index_end      = jindex[iidx+1];
 448
 449         /* Get outer coordinate index */
 450         inr              = iinr[iidx];
 451         i_coord_offset   = DIM*inr;
 452
 453         /* Load i particle coords and add shift vector */
 454         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 455
 456         fix0             = _mm_setzero_pd();
 457         fiy0             = _mm_setzero_pd();
 458         fiz0             = _mm_setzero_pd();
 459
 460         /* Load parameters for i particles */
 461         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 462
 463         /* Start inner kernel loop */
 464         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 465         {
 466
 467             /* Get j neighbor index, and coordinate index */
 468             jnrA             = jjnr[jidx];
 469             jnrB             = jjnr[jidx+1];
 470             j_coord_offsetA  = DIM*jnrA;
 471             j_coord_offsetB  = DIM*jnrB;
 472
 473             /* load j atom coordinates */
 474             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 475                                               &jx0,&jy0,&jz0);
 476
 477             /* Calculate displacement vector */
 478             dx00             = _mm_sub_pd(ix0,jx0);
 479             dy00             = _mm_sub_pd(iy0,jy0);
 480             dz00             = _mm_sub_pd(iz0,jz0);
 481
 482             /* Calculate squared distance and things based on it */
 483             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 484
 485             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 486
 487             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 488
 489             /* Load parameters for j particles */
 490             vdwjidx0A        = 2*vdwtype[jnrA+0];
 491             vdwjidx0B        = 2*vdwtype[jnrB+0];
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             if (gmx_mm_any_lt(rsq00,rcutoff2))
 498             {
 499
 500             r00              = _mm_mul_pd(rsq00,rinv00);
 501
 502             /* Compute parameters for interactions between i and j atoms */
 503             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 504                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 505
 506             c6grid_00       = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
 507                                                                vdwgridparam+vdwioffset0+vdwjidx0B);
 508
 509             /* Analytical LJ-PME */
 510             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 511             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 512             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 513             exponent         = gmx_simd_exp_d(ewcljrsq);
 514             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 515             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 516             /* f6A = 6 * C6grid * (1 - poly) */
 517             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
 518             /* f6B = C6grid * exponent * beta^6 */
 519             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
 520             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 521             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 522
 523             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 524
 525             fscal            = fvdw;
 526
 527             fscal            = _mm_and_pd(fscal,cutoff_mask);
 528
 529             /* Calculate temporary vectorial force */
 530             tx               = _mm_mul_pd(fscal,dx00);
 531             ty               = _mm_mul_pd(fscal,dy00);
 532             tz               = _mm_mul_pd(fscal,dz00);
 533
 534             /* Update vectorial force */
 535             fix0             = _mm_add_pd(fix0,tx);
 536             fiy0             = _mm_add_pd(fiy0,ty);
 537             fiz0             = _mm_add_pd(fiz0,tz);
 538
 539             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 540
 541             }
 542
 543             /* Inner loop uses 49 flops */
 544         }
 545
 546         if(jidx<j_index_end)
 547         {
 548
 549             jnrA             = jjnr[jidx];
 550             j_coord_offsetA  = DIM*jnrA;
 551
 552             /* load j atom coordinates */
 553             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 554                                               &jx0,&jy0,&jz0);
 555
 556             /* Calculate displacement vector */
 557             dx00             = _mm_sub_pd(ix0,jx0);
 558             dy00             = _mm_sub_pd(iy0,jy0);
 559             dz00             = _mm_sub_pd(iz0,jz0);
 560
 561             /* Calculate squared distance and things based on it */
 562             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 563
 564             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 565
 566             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 567
 568             /* Load parameters for j particles */
 569             vdwjidx0A        = 2*vdwtype[jnrA+0];
 570
 571             /**************************
 572              * CALCULATE INTERACTIONS *
 573              **************************/
 574
 575             if (gmx_mm_any_lt(rsq00,rcutoff2))
 576             {
 577
 578             r00              = _mm_mul_pd(rsq00,rinv00);
 579
 580             /* Compute parameters for interactions between i and j atoms */
 581             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 582
 583             c6grid_00       = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
 584
 585             /* Analytical LJ-PME */
 586             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 587             ewcljrsq         = _mm_mul_pd(ewclj2,rsq00);
 588             ewclj6           = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
 589             exponent         = gmx_simd_exp_d(ewcljrsq);
 590             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 591             poly             = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
 592             /* f6A = 6 * C6grid * (1 - poly) */
 593             f6A              = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
 594             /* f6B = C6grid * exponent * beta^6 */
 595             f6B              = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
 596             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 597             fvdw              = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
 598
 599             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 600
 601             fscal            = fvdw;
 602
 603             fscal            = _mm_and_pd(fscal,cutoff_mask);
 604
 605             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 606
 607             /* Calculate temporary vectorial force */
 608             tx               = _mm_mul_pd(fscal,dx00);
 609             ty               = _mm_mul_pd(fscal,dy00);
 610             tz               = _mm_mul_pd(fscal,dz00);
 611
 612             /* Update vectorial force */
 613             fix0             = _mm_add_pd(fix0,tx);
 614             fiy0             = _mm_add_pd(fiy0,ty);
 615             fiz0             = _mm_add_pd(fiz0,tz);
 616
 617             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 618
 619             }
 620
 621             /* Inner loop uses 49 flops */
 622         }
 623
 624         /* End of innermost loop */
 625
 626         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 627                                               f+i_coord_offset,fshift+i_shift_offset);
 628
 629         /* Increment number of inner iterations */
 630         inneriter                  += j_index_end - j_index_start;
 631
 632         /* Outer loop uses 6 flops */
 633     }
 634
 635     /* Increment number of outer iterations */
 636     outeriter        += nri;
 637
 638     /* Update outer/inner flops */
 639
 640     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*49);
 641 }