src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_avx_128_fma_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_double.h"
  34 #include "kernelutil_x86_avx_128_fma_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_128_fma_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_128_fma_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwjidx0A,vdwjidx0B;
  69     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  70     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  71     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  72     real             *charge;
  73     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     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  80     real             rswitch_scalar,d_scalar;
  81     __m128d          dummy_mask,cutoff_mask;
  82     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  83     __m128d          one     = _mm_set1_pd(1.0);
  84     __m128d          two     = _mm_set1_pd(2.0);
  85     x                = xx[0];
  86     f                = ff[0];
  87
  88     nri              = nlist->nri;
  89     iinr             = nlist->iinr;
  90     jindex           = nlist->jindex;
  91     jjnr             = nlist->jjnr;
  92     shiftidx         = nlist->shift;
  93     gid              = nlist->gid;
  94     shiftvec         = fr->shift_vec[0];
  95     fshift           = fr->fshift[0];
  96     facel            = _mm_set1_pd(fr->epsfac);
  97     charge           = mdatoms->chargeA;
  98     krf              = _mm_set1_pd(fr->ic->k_rf);
  99     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 100     crf              = _mm_set1_pd(fr->ic->c_rf);
 101     nvdwtype         = fr->ntype;
 102     vdwparam         = fr->nbfp;
 103     vdwtype          = mdatoms->typeA;
 104
 105     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 106     rcutoff_scalar   = fr->rcoulomb;
 107     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 108     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 109
 110     rswitch_scalar   = fr->rvdw_switch;
 111     rswitch          = _mm_set1_pd(rswitch_scalar);
 112     /* Setup switch parameters */
 113     d_scalar         = rcutoff_scalar-rswitch_scalar;
 114     d                = _mm_set1_pd(d_scalar);
 115     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 116     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 117     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 118     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 119     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 120     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 121
 122     /* Avoid stupid compiler warnings */
 123     jnrA = jnrB = 0;
 124     j_coord_offsetA = 0;
 125     j_coord_offsetB = 0;
 126
 127     outeriter        = 0;
 128     inneriter        = 0;
 129
 130     /* Start outer loop over neighborlists */
 131     for(iidx=0; iidx<nri; iidx++)
 132     {
 133         /* Load shift vector for this list */
 134         i_shift_offset   = DIM*shiftidx[iidx];
 135
 136         /* Load limits for loop over neighbors */
 137         j_index_start    = jindex[iidx];
 138         j_index_end      = jindex[iidx+1];
 139
 140         /* Get outer coordinate index */
 141         inr              = iinr[iidx];
 142         i_coord_offset   = DIM*inr;
 143
 144         /* Load i particle coords and add shift vector */
 145         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 146
 147         fix0             = _mm_setzero_pd();
 148         fiy0             = _mm_setzero_pd();
 149         fiz0             = _mm_setzero_pd();
 150
 151         /* Load parameters for i particles */
 152         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 153         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 154
 155         /* Reset potential sums */
 156         velecsum         = _mm_setzero_pd();
 157         vvdwsum          = _mm_setzero_pd();
 158
 159         /* Start inner kernel loop */
 160         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 161         {
 162
 163             /* Get j neighbor index, and coordinate index */
 164             jnrA             = jjnr[jidx];
 165             jnrB             = jjnr[jidx+1];
 166             j_coord_offsetA  = DIM*jnrA;
 167             j_coord_offsetB  = DIM*jnrB;
 168
 169             /* load j atom coordinates */
 170             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 171                                               &jx0,&jy0,&jz0);
 172
 173             /* Calculate displacement vector */
 174             dx00             = _mm_sub_pd(ix0,jx0);
 175             dy00             = _mm_sub_pd(iy0,jy0);
 176             dz00             = _mm_sub_pd(iz0,jz0);
 177
 178             /* Calculate squared distance and things based on it */
 179             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 180
 181             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 182
 183             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 184
 185             /* Load parameters for j particles */
 186             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 187             vdwjidx0A        = 2*vdwtype[jnrA+0];
 188             vdwjidx0B        = 2*vdwtype[jnrB+0];
 189
 190             /**************************
 191              * CALCULATE INTERACTIONS *
 192              **************************/
 193
 194             if (gmx_mm_any_lt(rsq00,rcutoff2))
 195             {
 196
 197             r00              = _mm_mul_pd(rsq00,rinv00);
 198
 199             /* Compute parameters for interactions between i and j atoms */
 200             qq00             = _mm_mul_pd(iq0,jq0);
 201             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 202                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 203
 204             /* REACTION-FIELD ELECTROSTATICS */
 205             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 206             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 207
 208             /* LENNARD-JONES DISPERSION/REPULSION */
 209
 210             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 211             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 212             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 213             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 214             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 215
 216             d                = _mm_sub_pd(r00,rswitch);
 217             d                = _mm_max_pd(d,_mm_setzero_pd());
 218             d2               = _mm_mul_pd(d,d);
 219             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 220
 221             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 222
 223             /* Evaluate switch function */
 224             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 225             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 226             vvdw             = _mm_mul_pd(vvdw,sw);
 227             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 228
 229             /* Update potential sum for this i atom from the interaction with this j atom. */
 230             velec            = _mm_and_pd(velec,cutoff_mask);
 231             velecsum         = _mm_add_pd(velecsum,velec);
 232             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 233             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 234
 235             fscal            = _mm_add_pd(felec,fvdw);
 236
 237             fscal            = _mm_and_pd(fscal,cutoff_mask);
 238
 239             /* Update vectorial force */
 240             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 241             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 242             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 243
 244             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 245                                                    _mm_mul_pd(dx00,fscal),
 246                                                    _mm_mul_pd(dy00,fscal),
 247                                                    _mm_mul_pd(dz00,fscal));
 248
 249             }
 250
 251             /* Inner loop uses 73 flops */
 252         }
 253
 254         if(jidx<j_index_end)
 255         {
 256
 257             jnrA             = jjnr[jidx];
 258             j_coord_offsetA  = DIM*jnrA;
 259
 260             /* load j atom coordinates */
 261             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 262                                               &jx0,&jy0,&jz0);
 263
 264             /* Calculate displacement vector */
 265             dx00             = _mm_sub_pd(ix0,jx0);
 266             dy00             = _mm_sub_pd(iy0,jy0);
 267             dz00             = _mm_sub_pd(iz0,jz0);
 268
 269             /* Calculate squared distance and things based on it */
 270             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 271
 272             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 273
 274             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 275
 276             /* Load parameters for j particles */
 277             jq0              = _mm_load_sd(charge+jnrA+0);
 278             vdwjidx0A        = 2*vdwtype[jnrA+0];
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             if (gmx_mm_any_lt(rsq00,rcutoff2))
 285             {
 286
 287             r00              = _mm_mul_pd(rsq00,rinv00);
 288
 289             /* Compute parameters for interactions between i and j atoms */
 290             qq00             = _mm_mul_pd(iq0,jq0);
 291             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 292
 293             /* REACTION-FIELD ELECTROSTATICS */
 294             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 295             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 296
 297             /* LENNARD-JONES DISPERSION/REPULSION */
 298
 299             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 300             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 301             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 302             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 303             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 304
 305             d                = _mm_sub_pd(r00,rswitch);
 306             d                = _mm_max_pd(d,_mm_setzero_pd());
 307             d2               = _mm_mul_pd(d,d);
 308             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 309
 310             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 311
 312             /* Evaluate switch function */
 313             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 314             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 315             vvdw             = _mm_mul_pd(vvdw,sw);
 316             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 317
 318             /* Update potential sum for this i atom from the interaction with this j atom. */
 319             velec            = _mm_and_pd(velec,cutoff_mask);
 320             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 321             velecsum         = _mm_add_pd(velecsum,velec);
 322             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 323             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 324             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 325
 326             fscal            = _mm_add_pd(felec,fvdw);
 327
 328             fscal            = _mm_and_pd(fscal,cutoff_mask);
 329
 330             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 331
 332             /* Update vectorial force */
 333             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 334             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 335             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 336
 337             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 338                                                    _mm_mul_pd(dx00,fscal),
 339                                                    _mm_mul_pd(dy00,fscal),
 340                                                    _mm_mul_pd(dz00,fscal));
 341
 342             }
 343
 344             /* Inner loop uses 73 flops */
 345         }
 346
 347         /* End of innermost loop */
 348
 349         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 350                                               f+i_coord_offset,fshift+i_shift_offset);
 351
 352         ggid                        = gid[iidx];
 353         /* Update potential energies */
 354         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 355         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 356
 357         /* Increment number of inner iterations */
 358         inneriter                  += j_index_end - j_index_start;
 359
 360         /* Outer loop uses 9 flops */
 361     }
 362
 363     /* Increment number of outer iterations */
 364     outeriter        += nri;
 365
 366     /* Update outer/inner flops */
 367
 368     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
 369 }
 370 /*
 371  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_128_fma_double
 372  * Electrostatics interaction: ReactionField
 373  * VdW interaction:            LennardJones
 374  * Geometry:                   Particle-Particle
 375  * Calculate force/pot:        Force
 376  */
 377 void
 378 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_128_fma_double
 379                     (t_nblist * gmx_restrict                nlist,
 380                      rvec * gmx_restrict                    xx,
 381                      rvec * gmx_restrict                    ff,
 382                      t_forcerec * gmx_restrict              fr,
 383                      t_mdatoms * gmx_restrict               mdatoms,
 384                      nb_kernel_data_t * gmx_restrict        kernel_data,
 385                      t_nrnb * gmx_restrict                  nrnb)
 386 {
 387     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 388      * just 0 for non-waters.
 389      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 390      * jnr indices corresponding to data put in the four positions in the SIMD register.
 391      */
 392     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 393     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 394     int              jnrA,jnrB;
 395     int              j_coord_offsetA,j_coord_offsetB;
 396     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 397     real             rcutoff_scalar;
 398     real             *shiftvec,*fshift,*x,*f;
 399     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 400     int              vdwioffset0;
 401     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 402     int              vdwjidx0A,vdwjidx0B;
 403     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 404     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 405     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 406     real             *charge;
 407     int              nvdwtype;
 408     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 409     int              *vdwtype;
 410     real             *vdwparam;
 411     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 412     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 413     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 414     real             rswitch_scalar,d_scalar;
 415     __m128d          dummy_mask,cutoff_mask;
 416     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 417     __m128d          one     = _mm_set1_pd(1.0);
 418     __m128d          two     = _mm_set1_pd(2.0);
 419     x                = xx[0];
 420     f                = ff[0];
 421
 422     nri              = nlist->nri;
 423     iinr             = nlist->iinr;
 424     jindex           = nlist->jindex;
 425     jjnr             = nlist->jjnr;
 426     shiftidx         = nlist->shift;
 427     gid              = nlist->gid;
 428     shiftvec         = fr->shift_vec[0];
 429     fshift           = fr->fshift[0];
 430     facel            = _mm_set1_pd(fr->epsfac);
 431     charge           = mdatoms->chargeA;
 432     krf              = _mm_set1_pd(fr->ic->k_rf);
 433     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 434     crf              = _mm_set1_pd(fr->ic->c_rf);
 435     nvdwtype         = fr->ntype;
 436     vdwparam         = fr->nbfp;
 437     vdwtype          = mdatoms->typeA;
 438
 439     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 440     rcutoff_scalar   = fr->rcoulomb;
 441     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 442     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 443
 444     rswitch_scalar   = fr->rvdw_switch;
 445     rswitch          = _mm_set1_pd(rswitch_scalar);
 446     /* Setup switch parameters */
 447     d_scalar         = rcutoff_scalar-rswitch_scalar;
 448     d                = _mm_set1_pd(d_scalar);
 449     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 450     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 451     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 452     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 453     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 454     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 455
 456     /* Avoid stupid compiler warnings */
 457     jnrA = jnrB = 0;
 458     j_coord_offsetA = 0;
 459     j_coord_offsetB = 0;
 460
 461     outeriter        = 0;
 462     inneriter        = 0;
 463
 464     /* Start outer loop over neighborlists */
 465     for(iidx=0; iidx<nri; iidx++)
 466     {
 467         /* Load shift vector for this list */
 468         i_shift_offset   = DIM*shiftidx[iidx];
 469
 470         /* Load limits for loop over neighbors */
 471         j_index_start    = jindex[iidx];
 472         j_index_end      = jindex[iidx+1];
 473
 474         /* Get outer coordinate index */
 475         inr              = iinr[iidx];
 476         i_coord_offset   = DIM*inr;
 477
 478         /* Load i particle coords and add shift vector */
 479         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 480
 481         fix0             = _mm_setzero_pd();
 482         fiy0             = _mm_setzero_pd();
 483         fiz0             = _mm_setzero_pd();
 484
 485         /* Load parameters for i particles */
 486         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 487         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 488
 489         /* Start inner kernel loop */
 490         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 491         {
 492
 493             /* Get j neighbor index, and coordinate index */
 494             jnrA             = jjnr[jidx];
 495             jnrB             = jjnr[jidx+1];
 496             j_coord_offsetA  = DIM*jnrA;
 497             j_coord_offsetB  = DIM*jnrB;
 498
 499             /* load j atom coordinates */
 500             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 501                                               &jx0,&jy0,&jz0);
 502
 503             /* Calculate displacement vector */
 504             dx00             = _mm_sub_pd(ix0,jx0);
 505             dy00             = _mm_sub_pd(iy0,jy0);
 506             dz00             = _mm_sub_pd(iz0,jz0);
 507
 508             /* Calculate squared distance and things based on it */
 509             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 510
 511             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 512
 513             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 514
 515             /* Load parameters for j particles */
 516             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 517             vdwjidx0A        = 2*vdwtype[jnrA+0];
 518             vdwjidx0B        = 2*vdwtype[jnrB+0];
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             if (gmx_mm_any_lt(rsq00,rcutoff2))
 525             {
 526
 527             r00              = _mm_mul_pd(rsq00,rinv00);
 528
 529             /* Compute parameters for interactions between i and j atoms */
 530             qq00             = _mm_mul_pd(iq0,jq0);
 531             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 532                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 533
 534             /* REACTION-FIELD ELECTROSTATICS */
 535             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 536
 537             /* LENNARD-JONES DISPERSION/REPULSION */
 538
 539             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 540             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 541             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 542             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 543             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 544
 545             d                = _mm_sub_pd(r00,rswitch);
 546             d                = _mm_max_pd(d,_mm_setzero_pd());
 547             d2               = _mm_mul_pd(d,d);
 548             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 549
 550             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 551
 552             /* Evaluate switch function */
 553             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 554             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 555             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 556
 557             fscal            = _mm_add_pd(felec,fvdw);
 558
 559             fscal            = _mm_and_pd(fscal,cutoff_mask);
 560
 561             /* Update vectorial force */
 562             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 563             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 564             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 565
 566             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
 567                                                    _mm_mul_pd(dx00,fscal),
 568                                                    _mm_mul_pd(dy00,fscal),
 569                                                    _mm_mul_pd(dz00,fscal));
 570
 571             }
 572
 573             /* Inner loop uses 64 flops */
 574         }
 575
 576         if(jidx<j_index_end)
 577         {
 578
 579             jnrA             = jjnr[jidx];
 580             j_coord_offsetA  = DIM*jnrA;
 581
 582             /* load j atom coordinates */
 583             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 584                                               &jx0,&jy0,&jz0);
 585
 586             /* Calculate displacement vector */
 587             dx00             = _mm_sub_pd(ix0,jx0);
 588             dy00             = _mm_sub_pd(iy0,jy0);
 589             dz00             = _mm_sub_pd(iz0,jz0);
 590
 591             /* Calculate squared distance and things based on it */
 592             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 593
 594             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 595
 596             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 597
 598             /* Load parameters for j particles */
 599             jq0              = _mm_load_sd(charge+jnrA+0);
 600             vdwjidx0A        = 2*vdwtype[jnrA+0];
 601
 602             /**************************
 603              * CALCULATE INTERACTIONS *
 604              **************************/
 605
 606             if (gmx_mm_any_lt(rsq00,rcutoff2))
 607             {
 608
 609             r00              = _mm_mul_pd(rsq00,rinv00);
 610
 611             /* Compute parameters for interactions between i and j atoms */
 612             qq00             = _mm_mul_pd(iq0,jq0);
 613             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 614
 615             /* REACTION-FIELD ELECTROSTATICS */
 616             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 617
 618             /* LENNARD-JONES DISPERSION/REPULSION */
 619
 620             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 621             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 622             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 623             vvdw             = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
 624             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 625
 626             d                = _mm_sub_pd(r00,rswitch);
 627             d                = _mm_max_pd(d,_mm_setzero_pd());
 628             d2               = _mm_mul_pd(d,d);
 629             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_macc_pd(d,_mm_macc_pd(d,swV5,swV4),swV3))));
 630
 631             dsw              = _mm_mul_pd(d2,_mm_macc_pd(d,_mm_macc_pd(d,swF4,swF3),swF2));
 632
 633             /* Evaluate switch function */
 634             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 635             fvdw             = _mm_msub_pd( fvdw,sw , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 636             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 637
 638             fscal            = _mm_add_pd(felec,fvdw);
 639
 640             fscal            = _mm_and_pd(fscal,cutoff_mask);
 641
 642             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 643
 644             /* Update vectorial force */
 645             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 646             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 647             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 648
 649             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
 650                                                    _mm_mul_pd(dx00,fscal),
 651                                                    _mm_mul_pd(dy00,fscal),
 652                                                    _mm_mul_pd(dz00,fscal));
 653
 654             }
 655
 656             /* Inner loop uses 64 flops */
 657         }
 658
 659         /* End of innermost loop */
 660
 661         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 662                                               f+i_coord_offset,fshift+i_shift_offset);
 663
 664         /* Increment number of inner iterations */
 665         inneriter                  += j_index_end - j_index_start;
 666
 667         /* Outer loop uses 7 flops */
 668     }
 669
 670     /* Increment number of outer iterations */
 671     outeriter        += nri;
 672
 673     /* Update outer/inner flops */
 674
 675     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);
 676 }