src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_sse2_double.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse2_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sse2_double
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sse2_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwjidx0A,vdwjidx0B;
  82     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  83     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  84     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  91     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  92     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  93     real             rswitch_scalar,d_scalar;
  94     __m128d          dummy_mask,cutoff_mask;
  95     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  96     __m128d          one     = _mm_set1_pd(1.0);
  97     __m128d          two     = _mm_set1_pd(2.0);
  98     x                = xx[0];
  99     f                = ff[0];
 100
 101     nri              = nlist->nri;
 102     iinr             = nlist->iinr;
 103     jindex           = nlist->jindex;
 104     jjnr             = nlist->jjnr;
 105     shiftidx         = nlist->shift;
 106     gid              = nlist->gid;
 107     shiftvec         = fr->shift_vec[0];
 108     fshift           = fr->fshift[0];
 109     facel            = _mm_set1_pd(fr->ic->epsfac);
 110     charge           = mdatoms->chargeA;
 111     krf              = _mm_set1_pd(fr->ic->k_rf);
 112     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 113     crf              = _mm_set1_pd(fr->ic->c_rf);
 114     nvdwtype         = fr->ntype;
 115     vdwparam         = fr->nbfp;
 116     vdwtype          = mdatoms->typeA;
 117
 118     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 119     rcutoff_scalar   = fr->ic->rcoulomb;
 120     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 121     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 122
 123     rswitch_scalar   = fr->ic->rvdw_switch;
 124     rswitch          = _mm_set1_pd(rswitch_scalar);
 125     /* Setup switch parameters */
 126     d_scalar         = rcutoff_scalar-rswitch_scalar;
 127     d                = _mm_set1_pd(d_scalar);
 128     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 129     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 130     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 131     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 132     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 133     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 134
 135     /* Avoid stupid compiler warnings */
 136     jnrA = jnrB = 0;
 137     j_coord_offsetA = 0;
 138     j_coord_offsetB = 0;
 139
 140     outeriter        = 0;
 141     inneriter        = 0;
 142
 143     /* Start outer loop over neighborlists */
 144     for(iidx=0; iidx<nri; iidx++)
 145     {
 146         /* Load shift vector for this list */
 147         i_shift_offset   = DIM*shiftidx[iidx];
 148
 149         /* Load limits for loop over neighbors */
 150         j_index_start    = jindex[iidx];
 151         j_index_end      = jindex[iidx+1];
 152
 153         /* Get outer coordinate index */
 154         inr              = iinr[iidx];
 155         i_coord_offset   = DIM*inr;
 156
 157         /* Load i particle coords and add shift vector */
 158         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 159
 160         fix0             = _mm_setzero_pd();
 161         fiy0             = _mm_setzero_pd();
 162         fiz0             = _mm_setzero_pd();
 163
 164         /* Load parameters for i particles */
 165         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 166         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 167
 168         /* Reset potential sums */
 169         velecsum         = _mm_setzero_pd();
 170         vvdwsum          = _mm_setzero_pd();
 171
 172         /* Start inner kernel loop */
 173         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 174         {
 175
 176             /* Get j neighbor index, and coordinate index */
 177             jnrA             = jjnr[jidx];
 178             jnrB             = jjnr[jidx+1];
 179             j_coord_offsetA  = DIM*jnrA;
 180             j_coord_offsetB  = DIM*jnrB;
 181
 182             /* load j atom coordinates */
 183             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 184                                               &jx0,&jy0,&jz0);
 185
 186             /* Calculate displacement vector */
 187             dx00             = _mm_sub_pd(ix0,jx0);
 188             dy00             = _mm_sub_pd(iy0,jy0);
 189             dz00             = _mm_sub_pd(iz0,jz0);
 190
 191             /* Calculate squared distance and things based on it */
 192             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 193
 194             rinv00           = sse2_invsqrt_d(rsq00);
 195
 196             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 197
 198             /* Load parameters for j particles */
 199             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 200             vdwjidx0A        = 2*vdwtype[jnrA+0];
 201             vdwjidx0B        = 2*vdwtype[jnrB+0];
 202
 203             /**************************
 204              * CALCULATE INTERACTIONS *
 205              **************************/
 206
 207             if (gmx_mm_any_lt(rsq00,rcutoff2))
 208             {
 209
 210             r00              = _mm_mul_pd(rsq00,rinv00);
 211
 212             /* Compute parameters for interactions between i and j atoms */
 213             qq00             = _mm_mul_pd(iq0,jq0);
 214             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 215                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 216
 217             /* REACTION-FIELD ELECTROSTATICS */
 218             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 219             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 220
 221             /* LENNARD-JONES DISPERSION/REPULSION */
 222
 223             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 224             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 225             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 226             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 227             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 228
 229             d                = _mm_sub_pd(r00,rswitch);
 230             d                = _mm_max_pd(d,_mm_setzero_pd());
 231             d2               = _mm_mul_pd(d,d);
 232             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 233
 234             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 235
 236             /* Evaluate switch function */
 237             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 238             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 239             vvdw             = _mm_mul_pd(vvdw,sw);
 240             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 241
 242             /* Update potential sum for this i atom from the interaction with this j atom. */
 243             velec            = _mm_and_pd(velec,cutoff_mask);
 244             velecsum         = _mm_add_pd(velecsum,velec);
 245             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 246             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 247
 248             fscal            = _mm_add_pd(felec,fvdw);
 249
 250             fscal            = _mm_and_pd(fscal,cutoff_mask);
 251
 252             /* Calculate temporary vectorial force */
 253             tx               = _mm_mul_pd(fscal,dx00);
 254             ty               = _mm_mul_pd(fscal,dy00);
 255             tz               = _mm_mul_pd(fscal,dz00);
 256
 257             /* Update vectorial force */
 258             fix0             = _mm_add_pd(fix0,tx);
 259             fiy0             = _mm_add_pd(fiy0,ty);
 260             fiz0             = _mm_add_pd(fiz0,tz);
 261
 262             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 263
 264             }
 265
 266             /* Inner loop uses 70 flops */
 267         }
 268
 269         if(jidx<j_index_end)
 270         {
 271
 272             jnrA             = jjnr[jidx];
 273             j_coord_offsetA  = DIM*jnrA;
 274
 275             /* load j atom coordinates */
 276             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 277                                               &jx0,&jy0,&jz0);
 278
 279             /* Calculate displacement vector */
 280             dx00             = _mm_sub_pd(ix0,jx0);
 281             dy00             = _mm_sub_pd(iy0,jy0);
 282             dz00             = _mm_sub_pd(iz0,jz0);
 283
 284             /* Calculate squared distance and things based on it */
 285             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 286
 287             rinv00           = sse2_invsqrt_d(rsq00);
 288
 289             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 290
 291             /* Load parameters for j particles */
 292             jq0              = _mm_load_sd(charge+jnrA+0);
 293             vdwjidx0A        = 2*vdwtype[jnrA+0];
 294
 295             /**************************
 296              * CALCULATE INTERACTIONS *
 297              **************************/
 298
 299             if (gmx_mm_any_lt(rsq00,rcutoff2))
 300             {
 301
 302             r00              = _mm_mul_pd(rsq00,rinv00);
 303
 304             /* Compute parameters for interactions between i and j atoms */
 305             qq00             = _mm_mul_pd(iq0,jq0);
 306             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 307
 308             /* REACTION-FIELD ELECTROSTATICS */
 309             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 310             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 311
 312             /* LENNARD-JONES DISPERSION/REPULSION */
 313
 314             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 315             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 316             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 317             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 318             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 319
 320             d                = _mm_sub_pd(r00,rswitch);
 321             d                = _mm_max_pd(d,_mm_setzero_pd());
 322             d2               = _mm_mul_pd(d,d);
 323             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 324
 325             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 326
 327             /* Evaluate switch function */
 328             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 329             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 330             vvdw             = _mm_mul_pd(vvdw,sw);
 331             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velec            = _mm_and_pd(velec,cutoff_mask);
 335             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 336             velecsum         = _mm_add_pd(velecsum,velec);
 337             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 338             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 339             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 340
 341             fscal            = _mm_add_pd(felec,fvdw);
 342
 343             fscal            = _mm_and_pd(fscal,cutoff_mask);
 344
 345             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 346
 347             /* Calculate temporary vectorial force */
 348             tx               = _mm_mul_pd(fscal,dx00);
 349             ty               = _mm_mul_pd(fscal,dy00);
 350             tz               = _mm_mul_pd(fscal,dz00);
 351
 352             /* Update vectorial force */
 353             fix0             = _mm_add_pd(fix0,tx);
 354             fiy0             = _mm_add_pd(fiy0,ty);
 355             fiz0             = _mm_add_pd(fiz0,tz);
 356
 357             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 358
 359             }
 360
 361             /* Inner loop uses 70 flops */
 362         }
 363
 364         /* End of innermost loop */
 365
 366         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 367                                               f+i_coord_offset,fshift+i_shift_offset);
 368
 369         ggid                        = gid[iidx];
 370         /* Update potential energies */
 371         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 372         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 373
 374         /* Increment number of inner iterations */
 375         inneriter                  += j_index_end - j_index_start;
 376
 377         /* Outer loop uses 9 flops */
 378     }
 379
 380     /* Increment number of outer iterations */
 381     outeriter        += nri;
 382
 383     /* Update outer/inner flops */
 384
 385     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*70);
 386 }
 387 /*
 388  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse2_double
 389  * Electrostatics interaction: ReactionField
 390  * VdW interaction:            LennardJones
 391  * Geometry:                   Particle-Particle
 392  * Calculate force/pot:        Force
 393  */
 394 void
 395 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse2_double
 396                     (t_nblist                    * gmx_restrict       nlist,
 397                      rvec                        * gmx_restrict          xx,
 398                      rvec                        * gmx_restrict          ff,
 399                      struct t_forcerec           * gmx_restrict          fr,
 400                      t_mdatoms                   * gmx_restrict     mdatoms,
 401                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 402                      t_nrnb                      * gmx_restrict        nrnb)
 403 {
 404     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 405      * just 0 for non-waters.
 406      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 407      * jnr indices corresponding to data put in the four positions in the SIMD register.
 408      */
 409     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 410     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 411     int              jnrA,jnrB;
 412     int              j_coord_offsetA,j_coord_offsetB;
 413     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 414     real             rcutoff_scalar;
 415     real             *shiftvec,*fshift,*x,*f;
 416     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 417     int              vdwioffset0;
 418     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 419     int              vdwjidx0A,vdwjidx0B;
 420     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 421     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 422     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 423     real             *charge;
 424     int              nvdwtype;
 425     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 426     int              *vdwtype;
 427     real             *vdwparam;
 428     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 429     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 430     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 431     real             rswitch_scalar,d_scalar;
 432     __m128d          dummy_mask,cutoff_mask;
 433     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 434     __m128d          one     = _mm_set1_pd(1.0);
 435     __m128d          two     = _mm_set1_pd(2.0);
 436     x                = xx[0];
 437     f                = ff[0];
 438
 439     nri              = nlist->nri;
 440     iinr             = nlist->iinr;
 441     jindex           = nlist->jindex;
 442     jjnr             = nlist->jjnr;
 443     shiftidx         = nlist->shift;
 444     gid              = nlist->gid;
 445     shiftvec         = fr->shift_vec[0];
 446     fshift           = fr->fshift[0];
 447     facel            = _mm_set1_pd(fr->ic->epsfac);
 448     charge           = mdatoms->chargeA;
 449     krf              = _mm_set1_pd(fr->ic->k_rf);
 450     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 451     crf              = _mm_set1_pd(fr->ic->c_rf);
 452     nvdwtype         = fr->ntype;
 453     vdwparam         = fr->nbfp;
 454     vdwtype          = mdatoms->typeA;
 455
 456     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 457     rcutoff_scalar   = fr->ic->rcoulomb;
 458     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 459     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 460
 461     rswitch_scalar   = fr->ic->rvdw_switch;
 462     rswitch          = _mm_set1_pd(rswitch_scalar);
 463     /* Setup switch parameters */
 464     d_scalar         = rcutoff_scalar-rswitch_scalar;
 465     d                = _mm_set1_pd(d_scalar);
 466     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 467     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 468     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 469     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 470     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 471     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 472
 473     /* Avoid stupid compiler warnings */
 474     jnrA = jnrB = 0;
 475     j_coord_offsetA = 0;
 476     j_coord_offsetB = 0;
 477
 478     outeriter        = 0;
 479     inneriter        = 0;
 480
 481     /* Start outer loop over neighborlists */
 482     for(iidx=0; iidx<nri; iidx++)
 483     {
 484         /* Load shift vector for this list */
 485         i_shift_offset   = DIM*shiftidx[iidx];
 486
 487         /* Load limits for loop over neighbors */
 488         j_index_start    = jindex[iidx];
 489         j_index_end      = jindex[iidx+1];
 490
 491         /* Get outer coordinate index */
 492         inr              = iinr[iidx];
 493         i_coord_offset   = DIM*inr;
 494
 495         /* Load i particle coords and add shift vector */
 496         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 497
 498         fix0             = _mm_setzero_pd();
 499         fiy0             = _mm_setzero_pd();
 500         fiz0             = _mm_setzero_pd();
 501
 502         /* Load parameters for i particles */
 503         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 504         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 505
 506         /* Start inner kernel loop */
 507         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 508         {
 509
 510             /* Get j neighbor index, and coordinate index */
 511             jnrA             = jjnr[jidx];
 512             jnrB             = jjnr[jidx+1];
 513             j_coord_offsetA  = DIM*jnrA;
 514             j_coord_offsetB  = DIM*jnrB;
 515
 516             /* load j atom coordinates */
 517             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 518                                               &jx0,&jy0,&jz0);
 519
 520             /* Calculate displacement vector */
 521             dx00             = _mm_sub_pd(ix0,jx0);
 522             dy00             = _mm_sub_pd(iy0,jy0);
 523             dz00             = _mm_sub_pd(iz0,jz0);
 524
 525             /* Calculate squared distance and things based on it */
 526             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 527
 528             rinv00           = sse2_invsqrt_d(rsq00);
 529
 530             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 531
 532             /* Load parameters for j particles */
 533             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 534             vdwjidx0A        = 2*vdwtype[jnrA+0];
 535             vdwjidx0B        = 2*vdwtype[jnrB+0];
 536
 537             /**************************
 538              * CALCULATE INTERACTIONS *
 539              **************************/
 540
 541             if (gmx_mm_any_lt(rsq00,rcutoff2))
 542             {
 543
 544             r00              = _mm_mul_pd(rsq00,rinv00);
 545
 546             /* Compute parameters for interactions between i and j atoms */
 547             qq00             = _mm_mul_pd(iq0,jq0);
 548             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 549                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 550
 551             /* REACTION-FIELD ELECTROSTATICS */
 552             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 553
 554             /* LENNARD-JONES DISPERSION/REPULSION */
 555
 556             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 557             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 558             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 559             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 560             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 561
 562             d                = _mm_sub_pd(r00,rswitch);
 563             d                = _mm_max_pd(d,_mm_setzero_pd());
 564             d2               = _mm_mul_pd(d,d);
 565             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 566
 567             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 568
 569             /* Evaluate switch function */
 570             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 571             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 572             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 573
 574             fscal            = _mm_add_pd(felec,fvdw);
 575
 576             fscal            = _mm_and_pd(fscal,cutoff_mask);
 577
 578             /* Calculate temporary vectorial force */
 579             tx               = _mm_mul_pd(fscal,dx00);
 580             ty               = _mm_mul_pd(fscal,dy00);
 581             tz               = _mm_mul_pd(fscal,dz00);
 582
 583             /* Update vectorial force */
 584             fix0             = _mm_add_pd(fix0,tx);
 585             fiy0             = _mm_add_pd(fiy0,ty);
 586             fiz0             = _mm_add_pd(fiz0,tz);
 587
 588             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 589
 590             }
 591
 592             /* Inner loop uses 61 flops */
 593         }
 594
 595         if(jidx<j_index_end)
 596         {
 597
 598             jnrA             = jjnr[jidx];
 599             j_coord_offsetA  = DIM*jnrA;
 600
 601             /* load j atom coordinates */
 602             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 603                                               &jx0,&jy0,&jz0);
 604
 605             /* Calculate displacement vector */
 606             dx00             = _mm_sub_pd(ix0,jx0);
 607             dy00             = _mm_sub_pd(iy0,jy0);
 608             dz00             = _mm_sub_pd(iz0,jz0);
 609
 610             /* Calculate squared distance and things based on it */
 611             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 612
 613             rinv00           = sse2_invsqrt_d(rsq00);
 614
 615             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 616
 617             /* Load parameters for j particles */
 618             jq0              = _mm_load_sd(charge+jnrA+0);
 619             vdwjidx0A        = 2*vdwtype[jnrA+0];
 620
 621             /**************************
 622              * CALCULATE INTERACTIONS *
 623              **************************/
 624
 625             if (gmx_mm_any_lt(rsq00,rcutoff2))
 626             {
 627
 628             r00              = _mm_mul_pd(rsq00,rinv00);
 629
 630             /* Compute parameters for interactions between i and j atoms */
 631             qq00             = _mm_mul_pd(iq0,jq0);
 632             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 633
 634             /* REACTION-FIELD ELECTROSTATICS */
 635             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 636
 637             /* LENNARD-JONES DISPERSION/REPULSION */
 638
 639             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 640             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 641             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 642             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 643             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 644
 645             d                = _mm_sub_pd(r00,rswitch);
 646             d                = _mm_max_pd(d,_mm_setzero_pd());
 647             d2               = _mm_mul_pd(d,d);
 648             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 649
 650             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 651
 652             /* Evaluate switch function */
 653             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 654             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 655             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 656
 657             fscal            = _mm_add_pd(felec,fvdw);
 658
 659             fscal            = _mm_and_pd(fscal,cutoff_mask);
 660
 661             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 662
 663             /* Calculate temporary vectorial force */
 664             tx               = _mm_mul_pd(fscal,dx00);
 665             ty               = _mm_mul_pd(fscal,dy00);
 666             tz               = _mm_mul_pd(fscal,dz00);
 667
 668             /* Update vectorial force */
 669             fix0             = _mm_add_pd(fix0,tx);
 670             fiy0             = _mm_add_pd(fiy0,ty);
 671             fiz0             = _mm_add_pd(fiz0,tz);
 672
 673             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 674
 675             }
 676
 677             /* Inner loop uses 61 flops */
 678         }
 679
 680         /* End of innermost loop */
 681
 682         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 683                                               f+i_coord_offset,fshift+i_shift_offset);
 684
 685         /* Increment number of inner iterations */
 686         inneriter                  += j_index_end - j_index_start;
 687
 688         /* Outer loop uses 7 flops */
 689     }
 690
 691     /* Increment number of outer iterations */
 692     outeriter        += nri;
 693
 694     /* Update outer/inner flops */
 695
 696     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);
 697 }