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

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sse2_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Particle-Particle
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sse2_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwjidx0A,vdwjidx0B;
  85     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  86     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     int              nvdwtype;
  90     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  91     int              *vdwtype;
  92     real             *vdwparam;
  93     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  94     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  95     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  96     real             rswitch_scalar,d_scalar;
  97     __m128d          dummy_mask,cutoff_mask;
  98     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  99     __m128d          one     = _mm_set1_pd(1.0);
 100     __m128d          two     = _mm_set1_pd(2.0);
 101     x                = xx[0];
 102     f                = ff[0];
 103
 104     nri              = nlist->nri;
 105     iinr             = nlist->iinr;
 106     jindex           = nlist->jindex;
 107     jjnr             = nlist->jjnr;
 108     shiftidx         = nlist->shift;
 109     gid              = nlist->gid;
 110     shiftvec         = fr->shift_vec[0];
 111     fshift           = fr->fshift[0];
 112     facel            = _mm_set1_pd(fr->epsfac);
 113     charge           = mdatoms->chargeA;
 114     krf              = _mm_set1_pd(fr->ic->k_rf);
 115     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 116     crf              = _mm_set1_pd(fr->ic->c_rf);
 117     nvdwtype         = fr->ntype;
 118     vdwparam         = fr->nbfp;
 119     vdwtype          = mdatoms->typeA;
 120
 121     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 122     rcutoff_scalar   = fr->rcoulomb;
 123     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 124     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 125
 126     rswitch_scalar   = fr->rvdw_switch;
 127     rswitch          = _mm_set1_pd(rswitch_scalar);
 128     /* Setup switch parameters */
 129     d_scalar         = rcutoff_scalar-rswitch_scalar;
 130     d                = _mm_set1_pd(d_scalar);
 131     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 132     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 133     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 134     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 135     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 136     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 137
 138     /* Avoid stupid compiler warnings */
 139     jnrA = jnrB = 0;
 140     j_coord_offsetA = 0;
 141     j_coord_offsetB = 0;
 142
 143     outeriter        = 0;
 144     inneriter        = 0;
 145
 146     /* Start outer loop over neighborlists */
 147     for(iidx=0; iidx<nri; iidx++)
 148     {
 149         /* Load shift vector for this list */
 150         i_shift_offset   = DIM*shiftidx[iidx];
 151
 152         /* Load limits for loop over neighbors */
 153         j_index_start    = jindex[iidx];
 154         j_index_end      = jindex[iidx+1];
 155
 156         /* Get outer coordinate index */
 157         inr              = iinr[iidx];
 158         i_coord_offset   = DIM*inr;
 159
 160         /* Load i particle coords and add shift vector */
 161         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 162
 163         fix0             = _mm_setzero_pd();
 164         fiy0             = _mm_setzero_pd();
 165         fiz0             = _mm_setzero_pd();
 166
 167         /* Load parameters for i particles */
 168         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 169         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 170
 171         /* Reset potential sums */
 172         velecsum         = _mm_setzero_pd();
 173         vvdwsum          = _mm_setzero_pd();
 174
 175         /* Start inner kernel loop */
 176         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 177         {
 178
 179             /* Get j neighbor index, and coordinate index */
 180             jnrA             = jjnr[jidx];
 181             jnrB             = jjnr[jidx+1];
 182             j_coord_offsetA  = DIM*jnrA;
 183             j_coord_offsetB  = DIM*jnrB;
 184
 185             /* load j atom coordinates */
 186             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 187                                               &jx0,&jy0,&jz0);
 188
 189             /* Calculate displacement vector */
 190             dx00             = _mm_sub_pd(ix0,jx0);
 191             dy00             = _mm_sub_pd(iy0,jy0);
 192             dz00             = _mm_sub_pd(iz0,jz0);
 193
 194             /* Calculate squared distance and things based on it */
 195             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 196
 197             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 198
 199             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 200
 201             /* Load parameters for j particles */
 202             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 203             vdwjidx0A        = 2*vdwtype[jnrA+0];
 204             vdwjidx0B        = 2*vdwtype[jnrB+0];
 205
 206             /**************************
 207              * CALCULATE INTERACTIONS *
 208              **************************/
 209
 210             if (gmx_mm_any_lt(rsq00,rcutoff2))
 211             {
 212
 213             r00              = _mm_mul_pd(rsq00,rinv00);
 214
 215             /* Compute parameters for interactions between i and j atoms */
 216             qq00             = _mm_mul_pd(iq0,jq0);
 217             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 218                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 219
 220             /* REACTION-FIELD ELECTROSTATICS */
 221             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 222             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 223
 224             /* LENNARD-JONES DISPERSION/REPULSION */
 225
 226             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 227             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 228             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 229             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 230             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 231
 232             d                = _mm_sub_pd(r00,rswitch);
 233             d                = _mm_max_pd(d,_mm_setzero_pd());
 234             d2               = _mm_mul_pd(d,d);
 235             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)))))));
 236
 237             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 238
 239             /* Evaluate switch function */
 240             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 241             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 242             vvdw             = _mm_mul_pd(vvdw,sw);
 243             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 244
 245             /* Update potential sum for this i atom from the interaction with this j atom. */
 246             velec            = _mm_and_pd(velec,cutoff_mask);
 247             velecsum         = _mm_add_pd(velecsum,velec);
 248             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 249             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 250
 251             fscal            = _mm_add_pd(felec,fvdw);
 252
 253             fscal            = _mm_and_pd(fscal,cutoff_mask);
 254
 255             /* Calculate temporary vectorial force */
 256             tx               = _mm_mul_pd(fscal,dx00);
 257             ty               = _mm_mul_pd(fscal,dy00);
 258             tz               = _mm_mul_pd(fscal,dz00);
 259
 260             /* Update vectorial force */
 261             fix0             = _mm_add_pd(fix0,tx);
 262             fiy0             = _mm_add_pd(fiy0,ty);
 263             fiz0             = _mm_add_pd(fiz0,tz);
 264
 265             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 266
 267             }
 268
 269             /* Inner loop uses 70 flops */
 270         }
 271
 272         if(jidx<j_index_end)
 273         {
 274
 275             jnrA             = jjnr[jidx];
 276             j_coord_offsetA  = DIM*jnrA;
 277
 278             /* load j atom coordinates */
 279             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 280                                               &jx0,&jy0,&jz0);
 281
 282             /* Calculate displacement vector */
 283             dx00             = _mm_sub_pd(ix0,jx0);
 284             dy00             = _mm_sub_pd(iy0,jy0);
 285             dz00             = _mm_sub_pd(iz0,jz0);
 286
 287             /* Calculate squared distance and things based on it */
 288             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 289
 290             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 291
 292             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 293
 294             /* Load parameters for j particles */
 295             jq0              = _mm_load_sd(charge+jnrA+0);
 296             vdwjidx0A        = 2*vdwtype[jnrA+0];
 297
 298             /**************************
 299              * CALCULATE INTERACTIONS *
 300              **************************/
 301
 302             if (gmx_mm_any_lt(rsq00,rcutoff2))
 303             {
 304
 305             r00              = _mm_mul_pd(rsq00,rinv00);
 306
 307             /* Compute parameters for interactions between i and j atoms */
 308             qq00             = _mm_mul_pd(iq0,jq0);
 309             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 310
 311             /* REACTION-FIELD ELECTROSTATICS */
 312             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 313             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 314
 315             /* LENNARD-JONES DISPERSION/REPULSION */
 316
 317             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 318             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 319             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 320             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 321             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 322
 323             d                = _mm_sub_pd(r00,rswitch);
 324             d                = _mm_max_pd(d,_mm_setzero_pd());
 325             d2               = _mm_mul_pd(d,d);
 326             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)))))));
 327
 328             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 329
 330             /* Evaluate switch function */
 331             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 332             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 333             vvdw             = _mm_mul_pd(vvdw,sw);
 334             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 335
 336             /* Update potential sum for this i atom from the interaction with this j atom. */
 337             velec            = _mm_and_pd(velec,cutoff_mask);
 338             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 339             velecsum         = _mm_add_pd(velecsum,velec);
 340             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 341             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 342             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 343
 344             fscal            = _mm_add_pd(felec,fvdw);
 345
 346             fscal            = _mm_and_pd(fscal,cutoff_mask);
 347
 348             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 349
 350             /* Calculate temporary vectorial force */
 351             tx               = _mm_mul_pd(fscal,dx00);
 352             ty               = _mm_mul_pd(fscal,dy00);
 353             tz               = _mm_mul_pd(fscal,dz00);
 354
 355             /* Update vectorial force */
 356             fix0             = _mm_add_pd(fix0,tx);
 357             fiy0             = _mm_add_pd(fiy0,ty);
 358             fiz0             = _mm_add_pd(fiz0,tz);
 359
 360             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 361
 362             }
 363
 364             /* Inner loop uses 70 flops */
 365         }
 366
 367         /* End of innermost loop */
 368
 369         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 370                                               f+i_coord_offset,fshift+i_shift_offset);
 371
 372         ggid                        = gid[iidx];
 373         /* Update potential energies */
 374         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 375         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 376
 377         /* Increment number of inner iterations */
 378         inneriter                  += j_index_end - j_index_start;
 379
 380         /* Outer loop uses 9 flops */
 381     }
 382
 383     /* Increment number of outer iterations */
 384     outeriter        += nri;
 385
 386     /* Update outer/inner flops */
 387
 388     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*70);
 389 }
 390 /*
 391  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse2_double
 392  * Electrostatics interaction: ReactionField
 393  * VdW interaction:            LennardJones
 394  * Geometry:                   Particle-Particle
 395  * Calculate force/pot:        Force
 396  */
 397 void
 398 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sse2_double
 399                     (t_nblist                    * gmx_restrict       nlist,
 400                      rvec                        * gmx_restrict          xx,
 401                      rvec                        * gmx_restrict          ff,
 402                      t_forcerec                  * gmx_restrict          fr,
 403                      t_mdatoms                   * gmx_restrict     mdatoms,
 404                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 405                      t_nrnb                      * gmx_restrict        nrnb)
 406 {
 407     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 408      * just 0 for non-waters.
 409      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
 410      * jnr indices corresponding to data put in the four positions in the SIMD register.
 411      */
 412     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 413     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 414     int              jnrA,jnrB;
 415     int              j_coord_offsetA,j_coord_offsetB;
 416     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 417     real             rcutoff_scalar;
 418     real             *shiftvec,*fshift,*x,*f;
 419     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 420     int              vdwioffset0;
 421     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 422     int              vdwjidx0A,vdwjidx0B;
 423     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 424     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 425     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 426     real             *charge;
 427     int              nvdwtype;
 428     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 429     int              *vdwtype;
 430     real             *vdwparam;
 431     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 432     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 433     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 434     real             rswitch_scalar,d_scalar;
 435     __m128d          dummy_mask,cutoff_mask;
 436     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 437     __m128d          one     = _mm_set1_pd(1.0);
 438     __m128d          two     = _mm_set1_pd(2.0);
 439     x                = xx[0];
 440     f                = ff[0];
 441
 442     nri              = nlist->nri;
 443     iinr             = nlist->iinr;
 444     jindex           = nlist->jindex;
 445     jjnr             = nlist->jjnr;
 446     shiftidx         = nlist->shift;
 447     gid              = nlist->gid;
 448     shiftvec         = fr->shift_vec[0];
 449     fshift           = fr->fshift[0];
 450     facel            = _mm_set1_pd(fr->epsfac);
 451     charge           = mdatoms->chargeA;
 452     krf              = _mm_set1_pd(fr->ic->k_rf);
 453     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 454     crf              = _mm_set1_pd(fr->ic->c_rf);
 455     nvdwtype         = fr->ntype;
 456     vdwparam         = fr->nbfp;
 457     vdwtype          = mdatoms->typeA;
 458
 459     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 460     rcutoff_scalar   = fr->rcoulomb;
 461     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 462     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 463
 464     rswitch_scalar   = fr->rvdw_switch;
 465     rswitch          = _mm_set1_pd(rswitch_scalar);
 466     /* Setup switch parameters */
 467     d_scalar         = rcutoff_scalar-rswitch_scalar;
 468     d                = _mm_set1_pd(d_scalar);
 469     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 470     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 471     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 472     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 473     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 474     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 475
 476     /* Avoid stupid compiler warnings */
 477     jnrA = jnrB = 0;
 478     j_coord_offsetA = 0;
 479     j_coord_offsetB = 0;
 480
 481     outeriter        = 0;
 482     inneriter        = 0;
 483
 484     /* Start outer loop over neighborlists */
 485     for(iidx=0; iidx<nri; iidx++)
 486     {
 487         /* Load shift vector for this list */
 488         i_shift_offset   = DIM*shiftidx[iidx];
 489
 490         /* Load limits for loop over neighbors */
 491         j_index_start    = jindex[iidx];
 492         j_index_end      = jindex[iidx+1];
 493
 494         /* Get outer coordinate index */
 495         inr              = iinr[iidx];
 496         i_coord_offset   = DIM*inr;
 497
 498         /* Load i particle coords and add shift vector */
 499         gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 500
 501         fix0             = _mm_setzero_pd();
 502         fiy0             = _mm_setzero_pd();
 503         fiz0             = _mm_setzero_pd();
 504
 505         /* Load parameters for i particles */
 506         iq0              = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
 507         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 508
 509         /* Start inner kernel loop */
 510         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 511         {
 512
 513             /* Get j neighbor index, and coordinate index */
 514             jnrA             = jjnr[jidx];
 515             jnrB             = jjnr[jidx+1];
 516             j_coord_offsetA  = DIM*jnrA;
 517             j_coord_offsetB  = DIM*jnrB;
 518
 519             /* load j atom coordinates */
 520             gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 521                                               &jx0,&jy0,&jz0);
 522
 523             /* Calculate displacement vector */
 524             dx00             = _mm_sub_pd(ix0,jx0);
 525             dy00             = _mm_sub_pd(iy0,jy0);
 526             dz00             = _mm_sub_pd(iz0,jz0);
 527
 528             /* Calculate squared distance and things based on it */
 529             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 530
 531             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 532
 533             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 534
 535             /* Load parameters for j particles */
 536             jq0              = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
 537             vdwjidx0A        = 2*vdwtype[jnrA+0];
 538             vdwjidx0B        = 2*vdwtype[jnrB+0];
 539
 540             /**************************
 541              * CALCULATE INTERACTIONS *
 542              **************************/
 543
 544             if (gmx_mm_any_lt(rsq00,rcutoff2))
 545             {
 546
 547             r00              = _mm_mul_pd(rsq00,rinv00);
 548
 549             /* Compute parameters for interactions between i and j atoms */
 550             qq00             = _mm_mul_pd(iq0,jq0);
 551             gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
 552                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 553
 554             /* REACTION-FIELD ELECTROSTATICS */
 555             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 556
 557             /* LENNARD-JONES DISPERSION/REPULSION */
 558
 559             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 560             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 561             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 562             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 563             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 564
 565             d                = _mm_sub_pd(r00,rswitch);
 566             d                = _mm_max_pd(d,_mm_setzero_pd());
 567             d2               = _mm_mul_pd(d,d);
 568             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)))))));
 569
 570             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 571
 572             /* Evaluate switch function */
 573             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 574             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 575             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 576
 577             fscal            = _mm_add_pd(felec,fvdw);
 578
 579             fscal            = _mm_and_pd(fscal,cutoff_mask);
 580
 581             /* Calculate temporary vectorial force */
 582             tx               = _mm_mul_pd(fscal,dx00);
 583             ty               = _mm_mul_pd(fscal,dy00);
 584             tz               = _mm_mul_pd(fscal,dz00);
 585
 586             /* Update vectorial force */
 587             fix0             = _mm_add_pd(fix0,tx);
 588             fiy0             = _mm_add_pd(fiy0,ty);
 589             fiz0             = _mm_add_pd(fiz0,tz);
 590
 591             gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
 592
 593             }
 594
 595             /* Inner loop uses 61 flops */
 596         }
 597
 598         if(jidx<j_index_end)
 599         {
 600
 601             jnrA             = jjnr[jidx];
 602             j_coord_offsetA  = DIM*jnrA;
 603
 604             /* load j atom coordinates */
 605             gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 606                                               &jx0,&jy0,&jz0);
 607
 608             /* Calculate displacement vector */
 609             dx00             = _mm_sub_pd(ix0,jx0);
 610             dy00             = _mm_sub_pd(iy0,jy0);
 611             dz00             = _mm_sub_pd(iz0,jz0);
 612
 613             /* Calculate squared distance and things based on it */
 614             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 615
 616             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 617
 618             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 619
 620             /* Load parameters for j particles */
 621             jq0              = _mm_load_sd(charge+jnrA+0);
 622             vdwjidx0A        = 2*vdwtype[jnrA+0];
 623
 624             /**************************
 625              * CALCULATE INTERACTIONS *
 626              **************************/
 627
 628             if (gmx_mm_any_lt(rsq00,rcutoff2))
 629             {
 630
 631             r00              = _mm_mul_pd(rsq00,rinv00);
 632
 633             /* Compute parameters for interactions between i and j atoms */
 634             qq00             = _mm_mul_pd(iq0,jq0);
 635             gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 636
 637             /* REACTION-FIELD ELECTROSTATICS */
 638             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 639
 640             /* LENNARD-JONES DISPERSION/REPULSION */
 641
 642             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 643             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 644             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 645             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 646             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 647
 648             d                = _mm_sub_pd(r00,rswitch);
 649             d                = _mm_max_pd(d,_mm_setzero_pd());
 650             d2               = _mm_mul_pd(d,d);
 651             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)))))));
 652
 653             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 654
 655             /* Evaluate switch function */
 656             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 657             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 658             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 659
 660             fscal            = _mm_add_pd(felec,fvdw);
 661
 662             fscal            = _mm_and_pd(fscal,cutoff_mask);
 663
 664             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 665
 666             /* Calculate temporary vectorial force */
 667             tx               = _mm_mul_pd(fscal,dx00);
 668             ty               = _mm_mul_pd(fscal,dy00);
 669             tz               = _mm_mul_pd(fscal,dz00);
 670
 671             /* Update vectorial force */
 672             fix0             = _mm_add_pd(fix0,tx);
 673             fiy0             = _mm_add_pd(fiy0,ty);
 674             fiz0             = _mm_add_pd(fiz0,tz);
 675
 676             gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
 677
 678             }
 679
 680             /* Inner loop uses 61 flops */
 681         }
 682
 683         /* End of innermost loop */
 684
 685         gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
 686                                               f+i_coord_offset,fshift+i_shift_offset);
 687
 688         /* Increment number of inner iterations */
 689         inneriter                  += j_index_end - j_index_start;
 690
 691         /* Outer loop uses 7 flops */
 692     }
 693
 694     /* Increment number of outer iterations */
 695     outeriter        += nri;
 696
 697     /* Update outer/inner flops */
 698
 699     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);
 700 }