src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEw_VdwLJEw_GeomP1P1_sparc64_hpc_ace_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "kernelutil_sparc64_hpc_ace_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sparc64_hpc_ace_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LJEwald
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sparc64_hpc_ace_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      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 double precision SIMD, 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     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwjidx0A,vdwjidx0B;
  82     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  83     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  84     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
  85     real             *charge;
  86     int              nvdwtype;
  87     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  88     int              *vdwtype;
  89     real             *vdwparam;
  90     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
  91     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
  92     _fjsp_v2r8           c6grid_00;
  93     real                 *vdwgridparam;
  94     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
  95     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
  96     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
  97     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
  98     real             *ewtab;
  99     _fjsp_v2r8       itab_tmp;
 100     _fjsp_v2r8       dummy_mask,cutoff_mask;
 101     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 102     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 103     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 104
 105     x                = xx[0];
 106     f                = ff[0];
 107
 108     nri              = nlist->nri;
 109     iinr             = nlist->iinr;
 110     jindex           = nlist->jindex;
 111     jjnr             = nlist->jjnr;
 112     shiftidx         = nlist->shift;
 113     gid              = nlist->gid;
 114     shiftvec         = fr->shift_vec[0];
 115     fshift           = fr->fshift[0];
 116     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 117     charge           = mdatoms->chargeA;
 118     nvdwtype         = fr->ntype;
 119     vdwparam         = fr->nbfp;
 120     vdwtype          = mdatoms->typeA;
 121     vdwgridparam     = fr->ljpme_c6grid;
 122     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 123     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 124     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 125
 126     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 127     ewtab            = fr->ic->tabq_coul_FDV0;
 128     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 129     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 130
 131     /* Avoid stupid compiler warnings */
 132     jnrA = jnrB = 0;
 133     j_coord_offsetA = 0;
 134     j_coord_offsetB = 0;
 135
 136     outeriter        = 0;
 137     inneriter        = 0;
 138
 139     /* Start outer loop over neighborlists */
 140     for(iidx=0; iidx<nri; iidx++)
 141     {
 142         /* Load shift vector for this list */
 143         i_shift_offset   = DIM*shiftidx[iidx];
 144
 145         /* Load limits for loop over neighbors */
 146         j_index_start    = jindex[iidx];
 147         j_index_end      = jindex[iidx+1];
 148
 149         /* Get outer coordinate index */
 150         inr              = iinr[iidx];
 151         i_coord_offset   = DIM*inr;
 152
 153         /* Load i particle coords and add shift vector */
 154         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 155
 156         fix0             = _fjsp_setzero_v2r8();
 157         fiy0             = _fjsp_setzero_v2r8();
 158         fiz0             = _fjsp_setzero_v2r8();
 159
 160         /* Load parameters for i particles */
 161         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 162         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 163
 164         /* Reset potential sums */
 165         velecsum         = _fjsp_setzero_v2r8();
 166         vvdwsum          = _fjsp_setzero_v2r8();
 167
 168         /* Start inner kernel loop */
 169         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 170         {
 171
 172             /* Get j neighbor index, and coordinate index */
 173             jnrA             = jjnr[jidx];
 174             jnrB             = jjnr[jidx+1];
 175             j_coord_offsetA  = DIM*jnrA;
 176             j_coord_offsetB  = DIM*jnrB;
 177
 178             /* load j atom coordinates */
 179             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 180                                               &jx0,&jy0,&jz0);
 181
 182             /* Calculate displacement vector */
 183             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 184             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 185             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 186
 187             /* Calculate squared distance and things based on it */
 188             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 189
 190             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 191
 192             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 193
 194             /* Load parameters for j particles */
 195             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 196             vdwjidx0A        = 2*vdwtype[jnrA+0];
 197             vdwjidx0B        = 2*vdwtype[jnrB+0];
 198
 199             /**************************
 200              * CALCULATE INTERACTIONS *
 201              **************************/
 202
 203             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 204
 205             /* Compute parameters for interactions between i and j atoms */
 206             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 207             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 208                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 209
 210             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 211                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 212
 213             /* EWALD ELECTROSTATICS */
 214
 215             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 216             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 217             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 218             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 219             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 220
 221             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 222             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 223             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 224             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 225             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 226             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 227             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 228             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 229             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 230             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 231
 232             /* Analytical LJ-PME */
 233             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 234             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 235             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 236             exponent         = gmx_simd_exp_d(-ewcljrsq);
 237             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 238             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 239             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 240             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 241             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 242             vvdw             = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
 243             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 244             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 245
 246             /* Update potential sum for this i atom from the interaction with this j atom. */
 247             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 248             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 249
 250             fscal            = _fjsp_add_v2r8(felec,fvdw);
 251
 252             /* Update vectorial force */
 253             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 254             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 255             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 256
 257             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 258
 259             /* Inner loop uses 68 flops */
 260         }
 261
 262         if(jidx<j_index_end)
 263         {
 264
 265             jnrA             = jjnr[jidx];
 266             j_coord_offsetA  = DIM*jnrA;
 267
 268             /* load j atom coordinates */
 269             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 270                                               &jx0,&jy0,&jz0);
 271
 272             /* Calculate displacement vector */
 273             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 274             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 275             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 276
 277             /* Calculate squared distance and things based on it */
 278             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 279
 280             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 281
 282             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 283
 284             /* Load parameters for j particles */
 285             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 286             vdwjidx0A        = 2*vdwtype[jnrA+0];
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 293
 294             /* Compute parameters for interactions between i and j atoms */
 295             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 296             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 297
 298             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
 299
 300             /* EWALD ELECTROSTATICS */
 301
 302             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 303             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 304             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 305             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 306             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 307
 308             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 309             ewtabD           = _fjsp_setzero_v2r8();
 310             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 311             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 312             ewtabFn          = _fjsp_setzero_v2r8();
 313             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 314             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 315             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 316             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(rinv00,velec));
 317             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 318
 319             /* Analytical LJ-PME */
 320             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 321             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 322             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 323             exponent         = gmx_simd_exp_d(-ewcljrsq);
 324             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 325             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 326             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 327             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 328             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 329             vvdw             = _fjsp_msub_v2r8(vvdw12,one_twelfth,_fjsp_mul_v2r8(vvdw6,one_sixth));
 330             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 331             fvdw             = _fjsp_mul_v2r8(_fjsp_add_v2r8(vvdw12,_fjsp_msub_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6),vvdw6)),rinvsq00);
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 335             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 336             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 337             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 338
 339             fscal            = _fjsp_add_v2r8(felec,fvdw);
 340
 341             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 342
 343             /* Update vectorial force */
 344             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 345             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 346             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 347
 348             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 349
 350             /* Inner loop uses 68 flops */
 351         }
 352
 353         /* End of innermost loop */
 354
 355         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 356                                               f+i_coord_offset,fshift+i_shift_offset);
 357
 358         ggid                        = gid[iidx];
 359         /* Update potential energies */
 360         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 361         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 362
 363         /* Increment number of inner iterations */
 364         inneriter                  += j_index_end - j_index_start;
 365
 366         /* Outer loop uses 9 flops */
 367     }
 368
 369     /* Increment number of outer iterations */
 370     outeriter        += nri;
 371
 372     /* Update outer/inner flops */
 373
 374     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*68);
 375 }
 376 /*
 377  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
 378  * Electrostatics interaction: Ewald
 379  * VdW interaction:            LJEwald
 380  * Geometry:                   Particle-Particle
 381  * Calculate force/pot:        Force
 382  */
 383 void
 384 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sparc64_hpc_ace_double
 385                     (t_nblist                    * gmx_restrict       nlist,
 386                      rvec                        * gmx_restrict          xx,
 387                      rvec                        * gmx_restrict          ff,
 388                      t_forcerec                  * gmx_restrict          fr,
 389                      t_mdatoms                   * gmx_restrict     mdatoms,
 390                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 391                      t_nrnb                      * gmx_restrict        nrnb)
 392 {
 393     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 394      * just 0 for non-waters.
 395      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 396      * jnr indices corresponding to data put in the four positions in the SIMD register.
 397      */
 398     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 399     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 400     int              jnrA,jnrB;
 401     int              j_coord_offsetA,j_coord_offsetB;
 402     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 403     real             rcutoff_scalar;
 404     real             *shiftvec,*fshift,*x,*f;
 405     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 406     int              vdwioffset0;
 407     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 408     int              vdwjidx0A,vdwjidx0B;
 409     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 410     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 411     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 412     real             *charge;
 413     int              nvdwtype;
 414     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 415     int              *vdwtype;
 416     real             *vdwparam;
 417     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 418     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 419     _fjsp_v2r8           c6grid_00;
 420     real                 *vdwgridparam;
 421     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 422     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 423     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 424     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 425     real             *ewtab;
 426     _fjsp_v2r8       itab_tmp;
 427     _fjsp_v2r8       dummy_mask,cutoff_mask;
 428     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 429     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 430     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 431
 432     x                = xx[0];
 433     f                = ff[0];
 434
 435     nri              = nlist->nri;
 436     iinr             = nlist->iinr;
 437     jindex           = nlist->jindex;
 438     jjnr             = nlist->jjnr;
 439     shiftidx         = nlist->shift;
 440     gid              = nlist->gid;
 441     shiftvec         = fr->shift_vec[0];
 442     fshift           = fr->fshift[0];
 443     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 444     charge           = mdatoms->chargeA;
 445     nvdwtype         = fr->ntype;
 446     vdwparam         = fr->nbfp;
 447     vdwtype          = mdatoms->typeA;
 448     vdwgridparam     = fr->ljpme_c6grid;
 449     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 450     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 451     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 452
 453     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 454     ewtab            = fr->ic->tabq_coul_F;
 455     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 456     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 457
 458     /* Avoid stupid compiler warnings */
 459     jnrA = jnrB = 0;
 460     j_coord_offsetA = 0;
 461     j_coord_offsetB = 0;
 462
 463     outeriter        = 0;
 464     inneriter        = 0;
 465
 466     /* Start outer loop over neighborlists */
 467     for(iidx=0; iidx<nri; iidx++)
 468     {
 469         /* Load shift vector for this list */
 470         i_shift_offset   = DIM*shiftidx[iidx];
 471
 472         /* Load limits for loop over neighbors */
 473         j_index_start    = jindex[iidx];
 474         j_index_end      = jindex[iidx+1];
 475
 476         /* Get outer coordinate index */
 477         inr              = iinr[iidx];
 478         i_coord_offset   = DIM*inr;
 479
 480         /* Load i particle coords and add shift vector */
 481         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 482
 483         fix0             = _fjsp_setzero_v2r8();
 484         fiy0             = _fjsp_setzero_v2r8();
 485         fiz0             = _fjsp_setzero_v2r8();
 486
 487         /* Load parameters for i particles */
 488         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 489         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 490
 491         /* Start inner kernel loop */
 492         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 493         {
 494
 495             /* Get j neighbor index, and coordinate index */
 496             jnrA             = jjnr[jidx];
 497             jnrB             = jjnr[jidx+1];
 498             j_coord_offsetA  = DIM*jnrA;
 499             j_coord_offsetB  = DIM*jnrB;
 500
 501             /* load j atom coordinates */
 502             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 503                                               &jx0,&jy0,&jz0);
 504
 505             /* Calculate displacement vector */
 506             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 507             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 508             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 509
 510             /* Calculate squared distance and things based on it */
 511             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 512
 513             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 514
 515             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 516
 517             /* Load parameters for j particles */
 518             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 519             vdwjidx0A        = 2*vdwtype[jnrA+0];
 520             vdwjidx0B        = 2*vdwtype[jnrB+0];
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 527
 528             /* Compute parameters for interactions between i and j atoms */
 529             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 530             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 531                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 532
 533             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 534                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 535
 536             /* EWALD ELECTROSTATICS */
 537
 538             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 539             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 540             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 541             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 542             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 543
 544             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 545                                          &ewtabF,&ewtabFn);
 546             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 547             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 548
 549             /* Analytical LJ-PME */
 550             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 551             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 552             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 553             exponent         = gmx_simd_exp_d(-ewcljrsq);
 554             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 555             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 556             /* f6A = 6 * C6grid * (1 - poly) */
 557             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
 558             /* f6B = C6grid * exponent * beta^6 */
 559             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 560             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 561             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 562
 563             fscal            = _fjsp_add_v2r8(felec,fvdw);
 564
 565             /* Update vectorial force */
 566             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 567             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 568             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 569
 570             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 571
 572             /* Inner loop uses 61 flops */
 573         }
 574
 575         if(jidx<j_index_end)
 576         {
 577
 578             jnrA             = jjnr[jidx];
 579             j_coord_offsetA  = DIM*jnrA;
 580
 581             /* load j atom coordinates */
 582             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 583                                               &jx0,&jy0,&jz0);
 584
 585             /* Calculate displacement vector */
 586             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 587             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 588             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 589
 590             /* Calculate squared distance and things based on it */
 591             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 592
 593             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 594
 595             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 596
 597             /* Load parameters for j particles */
 598             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 599             vdwjidx0A        = 2*vdwtype[jnrA+0];
 600
 601             /**************************
 602              * CALCULATE INTERACTIONS *
 603              **************************/
 604
 605             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 606
 607             /* Compute parameters for interactions between i and j atoms */
 608             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 609             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 610
 611             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
 612
 613             /* EWALD ELECTROSTATICS */
 614
 615             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 616             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 617             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 618             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 619             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 620
 621             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 622             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 623             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 624
 625             /* Analytical LJ-PME */
 626             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 627             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 628             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 629             exponent         = gmx_simd_exp_d(-ewcljrsq);
 630             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 631             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 632             /* f6A = 6 * C6grid * (1 - poly) */
 633             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
 634             /* f6B = C6grid * exponent * beta^6 */
 635             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 636             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 637             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 638
 639             fscal            = _fjsp_add_v2r8(felec,fvdw);
 640
 641             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 642
 643             /* Update vectorial force */
 644             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 645             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 646             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 647
 648             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 649
 650             /* Inner loop uses 61 flops */
 651         }
 652
 653         /* End of innermost loop */
 654
 655         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 656                                               f+i_coord_offset,fshift+i_shift_offset);
 657
 658         /* Increment number of inner iterations */
 659         inneriter                  += j_index_end - j_index_start;
 660
 661         /* Outer loop uses 7 flops */
 662     }
 663
 664     /* Increment number of outer iterations */
 665     outeriter        += nri;
 666
 667     /* Update outer/inner flops */
 668
 669     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);
 670 }