src/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single 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_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_avx_128_fma_single
  38  * Electrostatics interaction: Ewald
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Particle-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_avx_128_fma_single
  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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  72     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  73     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  74     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  75     real             *charge;
  76     int              nvdwtype;
  77     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  78     int              *vdwtype;
  79     real             *vdwparam;
  80     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  81     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  82     __m128i          ewitab;
  83     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  84     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
  85     real             *ewtab;
  86     __m128           dummy_mask,cutoff_mask;
  87     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  88     __m128           one     = _mm_set1_ps(1.0);
  89     __m128           two     = _mm_set1_ps(2.0);
  90     x                = xx[0];
  91     f                = ff[0];
  92
  93     nri              = nlist->nri;
  94     iinr             = nlist->iinr;
  95     jindex           = nlist->jindex;
  96     jjnr             = nlist->jjnr;
  97     shiftidx         = nlist->shift;
  98     gid              = nlist->gid;
  99     shiftvec         = fr->shift_vec[0];
 100     fshift           = fr->fshift[0];
 101     facel            = _mm_set1_ps(fr->epsfac);
 102     charge           = mdatoms->chargeA;
 103     nvdwtype         = fr->ntype;
 104     vdwparam         = fr->nbfp;
 105     vdwtype          = mdatoms->typeA;
 106
 107     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 108     beta             = _mm_set1_ps(fr->ic->ewaldcoeff);
 109     beta2            = _mm_mul_ps(beta,beta);
 110     beta3            = _mm_mul_ps(beta,beta2);
 111     ewtab            = fr->ic->tabq_coul_FDV0;
 112     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 113     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 114
 115     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 116     rcutoff_scalar   = fr->rcoulomb;
 117     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 118     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 119
 120     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 121     rvdw             = _mm_set1_ps(fr->rvdw);
 122
 123     /* Avoid stupid compiler warnings */
 124     jnrA = jnrB = jnrC = jnrD = 0;
 125     j_coord_offsetA = 0;
 126     j_coord_offsetB = 0;
 127     j_coord_offsetC = 0;
 128     j_coord_offsetD = 0;
 129
 130     outeriter        = 0;
 131     inneriter        = 0;
 132
 133     for(iidx=0;iidx<4*DIM;iidx++)
 134     {
 135         scratch[iidx] = 0.0;
 136     }
 137
 138     /* Start outer loop over neighborlists */
 139     for(iidx=0; iidx<nri; iidx++)
 140     {
 141         /* Load shift vector for this list */
 142         i_shift_offset   = DIM*shiftidx[iidx];
 143
 144         /* Load limits for loop over neighbors */
 145         j_index_start    = jindex[iidx];
 146         j_index_end      = jindex[iidx+1];
 147
 148         /* Get outer coordinate index */
 149         inr              = iinr[iidx];
 150         i_coord_offset   = DIM*inr;
 151
 152         /* Load i particle coords and add shift vector */
 153         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 154
 155         fix0             = _mm_setzero_ps();
 156         fiy0             = _mm_setzero_ps();
 157         fiz0             = _mm_setzero_ps();
 158
 159         /* Load parameters for i particles */
 160         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 161         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 162
 163         /* Reset potential sums */
 164         velecsum         = _mm_setzero_ps();
 165         vvdwsum          = _mm_setzero_ps();
 166
 167         /* Start inner kernel loop */
 168         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 169         {
 170
 171             /* Get j neighbor index, and coordinate index */
 172             jnrA             = jjnr[jidx];
 173             jnrB             = jjnr[jidx+1];
 174             jnrC             = jjnr[jidx+2];
 175             jnrD             = jjnr[jidx+3];
 176             j_coord_offsetA  = DIM*jnrA;
 177             j_coord_offsetB  = DIM*jnrB;
 178             j_coord_offsetC  = DIM*jnrC;
 179             j_coord_offsetD  = DIM*jnrD;
 180
 181             /* load j atom coordinates */
 182             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 183                                               x+j_coord_offsetC,x+j_coord_offsetD,
 184                                               &jx0,&jy0,&jz0);
 185
 186             /* Calculate displacement vector */
 187             dx00             = _mm_sub_ps(ix0,jx0);
 188             dy00             = _mm_sub_ps(iy0,jy0);
 189             dz00             = _mm_sub_ps(iz0,jz0);
 190
 191             /* Calculate squared distance and things based on it */
 192             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 193
 194             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 195
 196             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 197
 198             /* Load parameters for j particles */
 199             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 200                                                               charge+jnrC+0,charge+jnrD+0);
 201             vdwjidx0A        = 2*vdwtype[jnrA+0];
 202             vdwjidx0B        = 2*vdwtype[jnrB+0];
 203             vdwjidx0C        = 2*vdwtype[jnrC+0];
 204             vdwjidx0D        = 2*vdwtype[jnrD+0];
 205
 206             /**************************
 207              * CALCULATE INTERACTIONS *
 208              **************************/
 209
 210             if (gmx_mm_any_lt(rsq00,rcutoff2))
 211             {
 212
 213             r00              = _mm_mul_ps(rsq00,rinv00);
 214
 215             /* Compute parameters for interactions between i and j atoms */
 216             qq00             = _mm_mul_ps(iq0,jq0);
 217             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 218                                          vdwparam+vdwioffset0+vdwjidx0B,
 219                                          vdwparam+vdwioffset0+vdwjidx0C,
 220                                          vdwparam+vdwioffset0+vdwjidx0D,
 221                                          &c6_00,&c12_00);
 222
 223             /* EWALD ELECTROSTATICS */
 224
 225             /* Analytical PME correction */
 226             zeta2            = _mm_mul_ps(beta2,rsq00);
 227             rinv3            = _mm_mul_ps(rinvsq00,rinv00);
 228             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 229             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 230             felec            = _mm_mul_ps(qq00,felec);
 231             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 232             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
 233             velec            = _mm_mul_ps(qq00,velec);
 234
 235             /* LENNARD-JONES DISPERSION/REPULSION */
 236
 237             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 238             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 239             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 240             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 241                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 242             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 243
 244             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 245
 246             /* Update potential sum for this i atom from the interaction with this j atom. */
 247             velec            = _mm_and_ps(velec,cutoff_mask);
 248             velecsum         = _mm_add_ps(velecsum,velec);
 249             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 250             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 251
 252             fscal            = _mm_add_ps(felec,fvdw);
 253
 254             fscal            = _mm_and_ps(fscal,cutoff_mask);
 255
 256              /* Update vectorial force */
 257             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 258             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 259             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 260
 261             fjptrA             = f+j_coord_offsetA;
 262             fjptrB             = f+j_coord_offsetB;
 263             fjptrC             = f+j_coord_offsetC;
 264             fjptrD             = f+j_coord_offsetD;
 265             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 266                                                    _mm_mul_ps(dx00,fscal),
 267                                                    _mm_mul_ps(dy00,fscal),
 268                                                    _mm_mul_ps(dz00,fscal));
 269
 270             }
 271
 272             /* Inner loop uses 51 flops */
 273         }
 274
 275         if(jidx<j_index_end)
 276         {
 277
 278             /* Get j neighbor index, and coordinate index */
 279             jnrlistA         = jjnr[jidx];
 280             jnrlistB         = jjnr[jidx+1];
 281             jnrlistC         = jjnr[jidx+2];
 282             jnrlistD         = jjnr[jidx+3];
 283             /* Sign of each element will be negative for non-real atoms.
 284              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 285              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 286              */
 287             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 288             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 289             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 290             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 291             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 292             j_coord_offsetA  = DIM*jnrA;
 293             j_coord_offsetB  = DIM*jnrB;
 294             j_coord_offsetC  = DIM*jnrC;
 295             j_coord_offsetD  = DIM*jnrD;
 296
 297             /* load j atom coordinates */
 298             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 299                                               x+j_coord_offsetC,x+j_coord_offsetD,
 300                                               &jx0,&jy0,&jz0);
 301
 302             /* Calculate displacement vector */
 303             dx00             = _mm_sub_ps(ix0,jx0);
 304             dy00             = _mm_sub_ps(iy0,jy0);
 305             dz00             = _mm_sub_ps(iz0,jz0);
 306
 307             /* Calculate squared distance and things based on it */
 308             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 309
 310             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 311
 312             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 313
 314             /* Load parameters for j particles */
 315             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 316                                                               charge+jnrC+0,charge+jnrD+0);
 317             vdwjidx0A        = 2*vdwtype[jnrA+0];
 318             vdwjidx0B        = 2*vdwtype[jnrB+0];
 319             vdwjidx0C        = 2*vdwtype[jnrC+0];
 320             vdwjidx0D        = 2*vdwtype[jnrD+0];
 321
 322             /**************************
 323              * CALCULATE INTERACTIONS *
 324              **************************/
 325
 326             if (gmx_mm_any_lt(rsq00,rcutoff2))
 327             {
 328
 329             r00              = _mm_mul_ps(rsq00,rinv00);
 330             r00              = _mm_andnot_ps(dummy_mask,r00);
 331
 332             /* Compute parameters for interactions between i and j atoms */
 333             qq00             = _mm_mul_ps(iq0,jq0);
 334             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 335                                          vdwparam+vdwioffset0+vdwjidx0B,
 336                                          vdwparam+vdwioffset0+vdwjidx0C,
 337                                          vdwparam+vdwioffset0+vdwjidx0D,
 338                                          &c6_00,&c12_00);
 339
 340             /* EWALD ELECTROSTATICS */
 341
 342             /* Analytical PME correction */
 343             zeta2            = _mm_mul_ps(beta2,rsq00);
 344             rinv3            = _mm_mul_ps(rinvsq00,rinv00);
 345             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 346             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 347             felec            = _mm_mul_ps(qq00,felec);
 348             pmecorrV         = gmx_mm_pmecorrV_ps(zeta2);
 349             velec            = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
 350             velec            = _mm_mul_ps(qq00,velec);
 351
 352             /* LENNARD-JONES DISPERSION/REPULSION */
 353
 354             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 355             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 356             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 357             vvdw             = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 358                                           _mm_mul_ps( _mm_nmacc_ps(c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 359             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 360
 361             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 362
 363             /* Update potential sum for this i atom from the interaction with this j atom. */
 364             velec            = _mm_and_ps(velec,cutoff_mask);
 365             velec            = _mm_andnot_ps(dummy_mask,velec);
 366             velecsum         = _mm_add_ps(velecsum,velec);
 367             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 368             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 369             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 370
 371             fscal            = _mm_add_ps(felec,fvdw);
 372
 373             fscal            = _mm_and_ps(fscal,cutoff_mask);
 374
 375             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 376
 377              /* Update vectorial force */
 378             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 379             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 380             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 381
 382             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 383             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 384             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 385             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 386             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 387                                                    _mm_mul_ps(dx00,fscal),
 388                                                    _mm_mul_ps(dy00,fscal),
 389                                                    _mm_mul_ps(dz00,fscal));
 390
 391             }
 392
 393             /* Inner loop uses 52 flops */
 394         }
 395
 396         /* End of innermost loop */
 397
 398         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 399                                               f+i_coord_offset,fshift+i_shift_offset);
 400
 401         ggid                        = gid[iidx];
 402         /* Update potential energies */
 403         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 404         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 405
 406         /* Increment number of inner iterations */
 407         inneriter                  += j_index_end - j_index_start;
 408
 409         /* Outer loop uses 9 flops */
 410     }
 411
 412     /* Increment number of outer iterations */
 413     outeriter        += nri;
 414
 415     /* Update outer/inner flops */
 416
 417     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*52);
 418 }
 419 /*
 420  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_128_fma_single
 421  * Electrostatics interaction: Ewald
 422  * VdW interaction:            LennardJones
 423  * Geometry:                   Particle-Particle
 424  * Calculate force/pot:        Force
 425  */
 426 void
 427 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_128_fma_single
 428                     (t_nblist * gmx_restrict                nlist,
 429                      rvec * gmx_restrict                    xx,
 430                      rvec * gmx_restrict                    ff,
 431                      t_forcerec * gmx_restrict              fr,
 432                      t_mdatoms * gmx_restrict               mdatoms,
 433                      nb_kernel_data_t * gmx_restrict        kernel_data,
 434                      t_nrnb * gmx_restrict                  nrnb)
 435 {
 436     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 437      * just 0 for non-waters.
 438      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 439      * jnr indices corresponding to data put in the four positions in the SIMD register.
 440      */
 441     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 442     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 443     int              jnrA,jnrB,jnrC,jnrD;
 444     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 445     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 446     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 447     real             rcutoff_scalar;
 448     real             *shiftvec,*fshift,*x,*f;
 449     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 450     real             scratch[4*DIM];
 451     __m128           fscal,rcutoff,rcutoff2,jidxall;
 452     int              vdwioffset0;
 453     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 454     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 455     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 456     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 457     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 458     real             *charge;
 459     int              nvdwtype;
 460     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 461     int              *vdwtype;
 462     real             *vdwparam;
 463     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 464     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 465     __m128i          ewitab;
 466     __m128           ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 467     __m128           beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
 468     real             *ewtab;
 469     __m128           dummy_mask,cutoff_mask;
 470     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 471     __m128           one     = _mm_set1_ps(1.0);
 472     __m128           two     = _mm_set1_ps(2.0);
 473     x                = xx[0];
 474     f                = ff[0];
 475
 476     nri              = nlist->nri;
 477     iinr             = nlist->iinr;
 478     jindex           = nlist->jindex;
 479     jjnr             = nlist->jjnr;
 480     shiftidx         = nlist->shift;
 481     gid              = nlist->gid;
 482     shiftvec         = fr->shift_vec[0];
 483     fshift           = fr->fshift[0];
 484     facel            = _mm_set1_ps(fr->epsfac);
 485     charge           = mdatoms->chargeA;
 486     nvdwtype         = fr->ntype;
 487     vdwparam         = fr->nbfp;
 488     vdwtype          = mdatoms->typeA;
 489
 490     sh_ewald         = _mm_set1_ps(fr->ic->sh_ewald);
 491     beta             = _mm_set1_ps(fr->ic->ewaldcoeff);
 492     beta2            = _mm_mul_ps(beta,beta);
 493     beta3            = _mm_mul_ps(beta,beta2);
 494     ewtab            = fr->ic->tabq_coul_F;
 495     ewtabscale       = _mm_set1_ps(fr->ic->tabq_scale);
 496     ewtabhalfspace   = _mm_set1_ps(0.5/fr->ic->tabq_scale);
 497
 498     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 499     rcutoff_scalar   = fr->rcoulomb;
 500     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 501     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 502
 503     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 504     rvdw             = _mm_set1_ps(fr->rvdw);
 505
 506     /* Avoid stupid compiler warnings */
 507     jnrA = jnrB = jnrC = jnrD = 0;
 508     j_coord_offsetA = 0;
 509     j_coord_offsetB = 0;
 510     j_coord_offsetC = 0;
 511     j_coord_offsetD = 0;
 512
 513     outeriter        = 0;
 514     inneriter        = 0;
 515
 516     for(iidx=0;iidx<4*DIM;iidx++)
 517     {
 518         scratch[iidx] = 0.0;
 519     }
 520
 521     /* Start outer loop over neighborlists */
 522     for(iidx=0; iidx<nri; iidx++)
 523     {
 524         /* Load shift vector for this list */
 525         i_shift_offset   = DIM*shiftidx[iidx];
 526
 527         /* Load limits for loop over neighbors */
 528         j_index_start    = jindex[iidx];
 529         j_index_end      = jindex[iidx+1];
 530
 531         /* Get outer coordinate index */
 532         inr              = iinr[iidx];
 533         i_coord_offset   = DIM*inr;
 534
 535         /* Load i particle coords and add shift vector */
 536         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 537
 538         fix0             = _mm_setzero_ps();
 539         fiy0             = _mm_setzero_ps();
 540         fiz0             = _mm_setzero_ps();
 541
 542         /* Load parameters for i particles */
 543         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 544         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 545
 546         /* Start inner kernel loop */
 547         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 548         {
 549
 550             /* Get j neighbor index, and coordinate index */
 551             jnrA             = jjnr[jidx];
 552             jnrB             = jjnr[jidx+1];
 553             jnrC             = jjnr[jidx+2];
 554             jnrD             = jjnr[jidx+3];
 555             j_coord_offsetA  = DIM*jnrA;
 556             j_coord_offsetB  = DIM*jnrB;
 557             j_coord_offsetC  = DIM*jnrC;
 558             j_coord_offsetD  = DIM*jnrD;
 559
 560             /* load j atom coordinates */
 561             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 562                                               x+j_coord_offsetC,x+j_coord_offsetD,
 563                                               &jx0,&jy0,&jz0);
 564
 565             /* Calculate displacement vector */
 566             dx00             = _mm_sub_ps(ix0,jx0);
 567             dy00             = _mm_sub_ps(iy0,jy0);
 568             dz00             = _mm_sub_ps(iz0,jz0);
 569
 570             /* Calculate squared distance and things based on it */
 571             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 572
 573             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 574
 575             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 576
 577             /* Load parameters for j particles */
 578             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 579                                                               charge+jnrC+0,charge+jnrD+0);
 580             vdwjidx0A        = 2*vdwtype[jnrA+0];
 581             vdwjidx0B        = 2*vdwtype[jnrB+0];
 582             vdwjidx0C        = 2*vdwtype[jnrC+0];
 583             vdwjidx0D        = 2*vdwtype[jnrD+0];
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             if (gmx_mm_any_lt(rsq00,rcutoff2))
 590             {
 591
 592             r00              = _mm_mul_ps(rsq00,rinv00);
 593
 594             /* Compute parameters for interactions between i and j atoms */
 595             qq00             = _mm_mul_ps(iq0,jq0);
 596             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 597                                          vdwparam+vdwioffset0+vdwjidx0B,
 598                                          vdwparam+vdwioffset0+vdwjidx0C,
 599                                          vdwparam+vdwioffset0+vdwjidx0D,
 600                                          &c6_00,&c12_00);
 601
 602             /* EWALD ELECTROSTATICS */
 603
 604             /* Analytical PME correction */
 605             zeta2            = _mm_mul_ps(beta2,rsq00);
 606             rinv3            = _mm_mul_ps(rinvsq00,rinv00);
 607             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 608             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 609             felec            = _mm_mul_ps(qq00,felec);
 610
 611             /* LENNARD-JONES DISPERSION/REPULSION */
 612
 613             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 614             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 615
 616             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 617
 618             fscal            = _mm_add_ps(felec,fvdw);
 619
 620             fscal            = _mm_and_ps(fscal,cutoff_mask);
 621
 622              /* Update vectorial force */
 623             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 624             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 625             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 626
 627             fjptrA             = f+j_coord_offsetA;
 628             fjptrB             = f+j_coord_offsetB;
 629             fjptrC             = f+j_coord_offsetC;
 630             fjptrD             = f+j_coord_offsetD;
 631             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 632                                                    _mm_mul_ps(dx00,fscal),
 633                                                    _mm_mul_ps(dy00,fscal),
 634                                                    _mm_mul_ps(dz00,fscal));
 635
 636             }
 637
 638             /* Inner loop uses 38 flops */
 639         }
 640
 641         if(jidx<j_index_end)
 642         {
 643
 644             /* Get j neighbor index, and coordinate index */
 645             jnrlistA         = jjnr[jidx];
 646             jnrlistB         = jjnr[jidx+1];
 647             jnrlistC         = jjnr[jidx+2];
 648             jnrlistD         = jjnr[jidx+3];
 649             /* Sign of each element will be negative for non-real atoms.
 650              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 651              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 652              */
 653             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 654             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 655             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 656             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 657             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 658             j_coord_offsetA  = DIM*jnrA;
 659             j_coord_offsetB  = DIM*jnrB;
 660             j_coord_offsetC  = DIM*jnrC;
 661             j_coord_offsetD  = DIM*jnrD;
 662
 663             /* load j atom coordinates */
 664             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 665                                               x+j_coord_offsetC,x+j_coord_offsetD,
 666                                               &jx0,&jy0,&jz0);
 667
 668             /* Calculate displacement vector */
 669             dx00             = _mm_sub_ps(ix0,jx0);
 670             dy00             = _mm_sub_ps(iy0,jy0);
 671             dz00             = _mm_sub_ps(iz0,jz0);
 672
 673             /* Calculate squared distance and things based on it */
 674             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 675
 676             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 677
 678             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 679
 680             /* Load parameters for j particles */
 681             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 682                                                               charge+jnrC+0,charge+jnrD+0);
 683             vdwjidx0A        = 2*vdwtype[jnrA+0];
 684             vdwjidx0B        = 2*vdwtype[jnrB+0];
 685             vdwjidx0C        = 2*vdwtype[jnrC+0];
 686             vdwjidx0D        = 2*vdwtype[jnrD+0];
 687
 688             /**************************
 689              * CALCULATE INTERACTIONS *
 690              **************************/
 691
 692             if (gmx_mm_any_lt(rsq00,rcutoff2))
 693             {
 694
 695             r00              = _mm_mul_ps(rsq00,rinv00);
 696             r00              = _mm_andnot_ps(dummy_mask,r00);
 697
 698             /* Compute parameters for interactions between i and j atoms */
 699             qq00             = _mm_mul_ps(iq0,jq0);
 700             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 701                                          vdwparam+vdwioffset0+vdwjidx0B,
 702                                          vdwparam+vdwioffset0+vdwjidx0C,
 703                                          vdwparam+vdwioffset0+vdwjidx0D,
 704                                          &c6_00,&c12_00);
 705
 706             /* EWALD ELECTROSTATICS */
 707
 708             /* Analytical PME correction */
 709             zeta2            = _mm_mul_ps(beta2,rsq00);
 710             rinv3            = _mm_mul_ps(rinvsq00,rinv00);
 711             pmecorrF         = gmx_mm_pmecorrF_ps(zeta2);
 712             felec            = _mm_macc_ps(pmecorrF,beta3,rinv3);
 713             felec            = _mm_mul_ps(qq00,felec);
 714
 715             /* LENNARD-JONES DISPERSION/REPULSION */
 716
 717             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 718             fvdw             = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
 719
 720             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 721
 722             fscal            = _mm_add_ps(felec,fvdw);
 723
 724             fscal            = _mm_and_ps(fscal,cutoff_mask);
 725
 726             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 727
 728              /* Update vectorial force */
 729             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 730             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 731             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 732
 733             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 734             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 735             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 736             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 737             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 738                                                    _mm_mul_ps(dx00,fscal),
 739                                                    _mm_mul_ps(dy00,fscal),
 740                                                    _mm_mul_ps(dz00,fscal));
 741
 742             }
 743
 744             /* Inner loop uses 39 flops */
 745         }
 746
 747         /* End of innermost loop */
 748
 749         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 750                                               f+i_coord_offset,fshift+i_shift_offset);
 751
 752         /* Increment number of inner iterations */
 753         inneriter                  += j_index_end - j_index_start;
 754
 755         /* Outer loop uses 7 flops */
 756     }
 757
 758     /* Increment number of outer iterations */
 759     outeriter        += nri;
 760
 761     /* Update outer/inner flops */
 762
 763     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*39);
 764 }