src/gromacs/gmxlib/nonbonded/nb_kernel_sparc64_hpc_ace_double/nb_kernel_ElecEwSh_VdwLJEwSh_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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
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  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
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  31  *
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  33  * the research papers on the package. Check out http://www.gromacs.org.
  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_ElecEwSh_VdwLJEwSh_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_ElecEwSh_VdwLJEwSh_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     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 132     rcutoff_scalar   = fr->rcoulomb;
 133     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 134     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 135
 136     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 137     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 138
 139     /* Avoid stupid compiler warnings */
 140     jnrA = jnrB = 0;
 141     j_coord_offsetA = 0;
 142     j_coord_offsetB = 0;
 143
 144     outeriter        = 0;
 145     inneriter        = 0;
 146
 147     /* Start outer loop over neighborlists */
 148     for(iidx=0; iidx<nri; iidx++)
 149     {
 150         /* Load shift vector for this list */
 151         i_shift_offset   = DIM*shiftidx[iidx];
 152
 153         /* Load limits for loop over neighbors */
 154         j_index_start    = jindex[iidx];
 155         j_index_end      = jindex[iidx+1];
 156
 157         /* Get outer coordinate index */
 158         inr              = iinr[iidx];
 159         i_coord_offset   = DIM*inr;
 160
 161         /* Load i particle coords and add shift vector */
 162         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 163
 164         fix0             = _fjsp_setzero_v2r8();
 165         fiy0             = _fjsp_setzero_v2r8();
 166         fiz0             = _fjsp_setzero_v2r8();
 167
 168         /* Load parameters for i particles */
 169         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 170         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 171
 172         /* Reset potential sums */
 173         velecsum         = _fjsp_setzero_v2r8();
 174         vvdwsum          = _fjsp_setzero_v2r8();
 175
 176         /* Start inner kernel loop */
 177         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 178         {
 179
 180             /* Get j neighbor index, and coordinate index */
 181             jnrA             = jjnr[jidx];
 182             jnrB             = jjnr[jidx+1];
 183             j_coord_offsetA  = DIM*jnrA;
 184             j_coord_offsetB  = DIM*jnrB;
 185
 186             /* load j atom coordinates */
 187             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 188                                               &jx0,&jy0,&jz0);
 189
 190             /* Calculate displacement vector */
 191             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 192             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 193             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 194
 195             /* Calculate squared distance and things based on it */
 196             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 197
 198             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 199
 200             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 201
 202             /* Load parameters for j particles */
 203             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 204             vdwjidx0A        = 2*vdwtype[jnrA+0];
 205             vdwjidx0B        = 2*vdwtype[jnrB+0];
 206
 207             /**************************
 208              * CALCULATE INTERACTIONS *
 209              **************************/
 210
 211             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 212             {
 213
 214             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 215
 216             /* Compute parameters for interactions between i and j atoms */
 217             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 218             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 219                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 220
 221             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 222                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 223
 224             /* EWALD ELECTROSTATICS */
 225
 226             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 227             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 228             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 229             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 230             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 231
 232             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 233             ewtabD           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[1] );
 234             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 235             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 236             ewtabFn          = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[1] +2);
 237             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 238             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 239             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 240             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 241             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 242
 243             /* Analytical LJ-PME */
 244             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 245             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 246             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 247             exponent         = gmx_simd_exp_d(-ewcljrsq);
 248             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 249             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 250             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 251             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 252             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 253             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 254                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 255             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 256             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);
 257
 258             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 259
 260             /* Update potential sum for this i atom from the interaction with this j atom. */
 261             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 262             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 263             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 264             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 265
 266             fscal            = _fjsp_add_v2r8(felec,fvdw);
 267
 268             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 269
 270             /* Update vectorial force */
 271             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 272             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 273             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 274
 275             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 276
 277             }
 278
 279             /* Inner loop uses 79 flops */
 280         }
 281
 282         if(jidx<j_index_end)
 283         {
 284
 285             jnrA             = jjnr[jidx];
 286             j_coord_offsetA  = DIM*jnrA;
 287
 288             /* load j atom coordinates */
 289             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 290                                               &jx0,&jy0,&jz0);
 291
 292             /* Calculate displacement vector */
 293             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 294             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 295             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 296
 297             /* Calculate squared distance and things based on it */
 298             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 299
 300             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 301
 302             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 303
 304             /* Load parameters for j particles */
 305             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 306             vdwjidx0A        = 2*vdwtype[jnrA+0];
 307
 308             /**************************
 309              * CALCULATE INTERACTIONS *
 310              **************************/
 311
 312             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 313             {
 314
 315             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 316
 317             /* Compute parameters for interactions between i and j atoms */
 318             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 319             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 320
 321             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
 322
 323             /* EWALD ELECTROSTATICS */
 324
 325             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 326             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 327             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 328             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 329             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 330
 331             ewtabF           = _fjsp_load_v2r8( ewtab + 4*ewconv.i[0] );
 332             ewtabD           = _fjsp_setzero_v2r8();
 333             GMX_FJSP_TRANSPOSE2_V2R8(ewtabF,ewtabD);
 334             ewtabV           = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(), ewtab + 4*ewconv.i[0] +2);
 335             ewtabFn          = _fjsp_setzero_v2r8();
 336             GMX_FJSP_TRANSPOSE2_V2R8(ewtabV,ewtabFn);
 337             felec            = _fjsp_madd_v2r8(eweps,ewtabD,ewtabF);
 338             velec            = _fjsp_nmsub_v2r8(_fjsp_mul_v2r8(ewtabhalfspace,eweps) ,_fjsp_add_v2r8(ewtabF,felec), ewtabV);
 339             velec            = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_sub_v2r8(rinv00,sh_ewald),velec));
 340             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 341
 342             /* Analytical LJ-PME */
 343             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 344             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 345             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 346             exponent         = gmx_simd_exp_d(-ewcljrsq);
 347             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 348             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 349             /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
 350             vvdw6            = _fjsp_mul_v2r8(_fjsp_madd_v2r8(-c6grid_00,_fjsp_sub_v2r8(one,poly),c6_00),rinvsix);
 351             vvdw12           = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
 352             vvdw             = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 353                                _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw6,_fjsp_madd_v2r8(c6grid_00,sh_lj_ewald,_fjsp_mul_v2r8(c6_00,sh_vdw_invrcut6))),one_sixth));
 354             /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
 355             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);
 356
 357             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             velec            = _fjsp_and_v2r8(velec,cutoff_mask);
 361             velec            = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
 362             velecsum         = _fjsp_add_v2r8(velecsum,velec);
 363             vvdw             = _fjsp_and_v2r8(vvdw,cutoff_mask);
 364             vvdw             = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
 365             vvdwsum          = _fjsp_add_v2r8(vvdwsum,vvdw);
 366
 367             fscal            = _fjsp_add_v2r8(felec,fvdw);
 368
 369             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 370
 371             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 372
 373             /* Update vectorial force */
 374             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 375             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 376             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 377
 378             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 379
 380             }
 381
 382             /* Inner loop uses 79 flops */
 383         }
 384
 385         /* End of innermost loop */
 386
 387         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 388                                               f+i_coord_offset,fshift+i_shift_offset);
 389
 390         ggid                        = gid[iidx];
 391         /* Update potential energies */
 392         gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
 393         gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
 394
 395         /* Increment number of inner iterations */
 396         inneriter                  += j_index_end - j_index_start;
 397
 398         /* Outer loop uses 9 flops */
 399     }
 400
 401     /* Increment number of outer iterations */
 402     outeriter        += nri;
 403
 404     /* Update outer/inner flops */
 405
 406     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*79);
 407 }
 408 /*
 409  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_sparc64_hpc_ace_double
 410  * Electrostatics interaction: Ewald
 411  * VdW interaction:            LJEwald
 412  * Geometry:                   Particle-Particle
 413  * Calculate force/pot:        Force
 414  */
 415 void
 416 nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_sparc64_hpc_ace_double
 417                     (t_nblist                    * gmx_restrict       nlist,
 418                      rvec                        * gmx_restrict          xx,
 419                      rvec                        * gmx_restrict          ff,
 420                      t_forcerec                  * gmx_restrict          fr,
 421                      t_mdatoms                   * gmx_restrict     mdatoms,
 422                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 423                      t_nrnb                      * gmx_restrict        nrnb)
 424 {
 425     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 426      * just 0 for non-waters.
 427      * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
 428      * jnr indices corresponding to data put in the four positions in the SIMD register.
 429      */
 430     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 431     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 432     int              jnrA,jnrB;
 433     int              j_coord_offsetA,j_coord_offsetB;
 434     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 435     real             rcutoff_scalar;
 436     real             *shiftvec,*fshift,*x,*f;
 437     _fjsp_v2r8       tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 438     int              vdwioffset0;
 439     _fjsp_v2r8       ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 440     int              vdwjidx0A,vdwjidx0B;
 441     _fjsp_v2r8       jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 442     _fjsp_v2r8       dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 443     _fjsp_v2r8       velec,felec,velecsum,facel,crf,krf,krf2;
 444     real             *charge;
 445     int              nvdwtype;
 446     _fjsp_v2r8       rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 447     int              *vdwtype;
 448     real             *vdwparam;
 449     _fjsp_v2r8       one_sixth   = gmx_fjsp_set1_v2r8(1.0/6.0);
 450     _fjsp_v2r8       one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
 451     _fjsp_v2r8           c6grid_00;
 452     real                 *vdwgridparam;
 453     _fjsp_v2r8           ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
 454     _fjsp_v2r8           one_half = gmx_fjsp_set1_v2r8(0.5);
 455     _fjsp_v2r8           minus_one = gmx_fjsp_set1_v2r8(-1.0);
 456     _fjsp_v2r8       ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 457     real             *ewtab;
 458     _fjsp_v2r8       itab_tmp;
 459     _fjsp_v2r8       dummy_mask,cutoff_mask;
 460     _fjsp_v2r8       one     = gmx_fjsp_set1_v2r8(1.0);
 461     _fjsp_v2r8       two     = gmx_fjsp_set1_v2r8(2.0);
 462     union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
 463
 464     x                = xx[0];
 465     f                = ff[0];
 466
 467     nri              = nlist->nri;
 468     iinr             = nlist->iinr;
 469     jindex           = nlist->jindex;
 470     jjnr             = nlist->jjnr;
 471     shiftidx         = nlist->shift;
 472     gid              = nlist->gid;
 473     shiftvec         = fr->shift_vec[0];
 474     fshift           = fr->fshift[0];
 475     facel            = gmx_fjsp_set1_v2r8(fr->epsfac);
 476     charge           = mdatoms->chargeA;
 477     nvdwtype         = fr->ntype;
 478     vdwparam         = fr->nbfp;
 479     vdwtype          = mdatoms->typeA;
 480     vdwgridparam     = fr->ljpme_c6grid;
 481     sh_lj_ewald      = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
 482     ewclj            = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
 483     ewclj2           = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
 484
 485     sh_ewald         = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
 486     ewtab            = fr->ic->tabq_coul_F;
 487     ewtabscale       = gmx_fjsp_set1_v2r8(fr->ic->tabq_scale);
 488     ewtabhalfspace   = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
 489
 490     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 491     rcutoff_scalar   = fr->rcoulomb;
 492     rcutoff          = gmx_fjsp_set1_v2r8(rcutoff_scalar);
 493     rcutoff2         = _fjsp_mul_v2r8(rcutoff,rcutoff);
 494
 495     sh_vdw_invrcut6  = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
 496     rvdw             = gmx_fjsp_set1_v2r8(fr->rvdw);
 497
 498     /* Avoid stupid compiler warnings */
 499     jnrA = jnrB = 0;
 500     j_coord_offsetA = 0;
 501     j_coord_offsetB = 0;
 502
 503     outeriter        = 0;
 504     inneriter        = 0;
 505
 506     /* Start outer loop over neighborlists */
 507     for(iidx=0; iidx<nri; iidx++)
 508     {
 509         /* Load shift vector for this list */
 510         i_shift_offset   = DIM*shiftidx[iidx];
 511
 512         /* Load limits for loop over neighbors */
 513         j_index_start    = jindex[iidx];
 514         j_index_end      = jindex[iidx+1];
 515
 516         /* Get outer coordinate index */
 517         inr              = iinr[iidx];
 518         i_coord_offset   = DIM*inr;
 519
 520         /* Load i particle coords and add shift vector */
 521         gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 522
 523         fix0             = _fjsp_setzero_v2r8();
 524         fiy0             = _fjsp_setzero_v2r8();
 525         fiz0             = _fjsp_setzero_v2r8();
 526
 527         /* Load parameters for i particles */
 528         iq0              = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
 529         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 530
 531         /* Start inner kernel loop */
 532         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 533         {
 534
 535             /* Get j neighbor index, and coordinate index */
 536             jnrA             = jjnr[jidx];
 537             jnrB             = jjnr[jidx+1];
 538             j_coord_offsetA  = DIM*jnrA;
 539             j_coord_offsetB  = DIM*jnrB;
 540
 541             /* load j atom coordinates */
 542             gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
 543                                               &jx0,&jy0,&jz0);
 544
 545             /* Calculate displacement vector */
 546             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 547             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 548             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 549
 550             /* Calculate squared distance and things based on it */
 551             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 552
 553             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 554
 555             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 556
 557             /* Load parameters for j particles */
 558             jq0              = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
 559             vdwjidx0A        = 2*vdwtype[jnrA+0];
 560             vdwjidx0B        = 2*vdwtype[jnrB+0];
 561
 562             /**************************
 563              * CALCULATE INTERACTIONS *
 564              **************************/
 565
 566             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 567             {
 568
 569             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 570
 571             /* Compute parameters for interactions between i and j atoms */
 572             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 573             gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
 574                                          vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
 575
 576             c6grid_00       = gmx_fjsp_load_2real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A,
 577                                                                    vdwgridparam+vdwioffset0+vdwjidx0B);
 578
 579             /* EWALD ELECTROSTATICS */
 580
 581             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 582             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 583             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 584             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 585             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 586
 587             gmx_fjsp_load_2pair_swizzle_v2r8(ewtab+ewconv.i[0],ewtab+ewconv.i[1],
 588                                          &ewtabF,&ewtabFn);
 589             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 590             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 591
 592             /* Analytical LJ-PME */
 593             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 594             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 595             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 596             exponent         = gmx_simd_exp_d(-ewcljrsq);
 597             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 598             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 599             /* f6A = 6 * C6grid * (1 - poly) */
 600             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
 601             /* f6B = C6grid * exponent * beta^6 */
 602             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 603             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 604             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 605
 606             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 607
 608             fscal            = _fjsp_add_v2r8(felec,fvdw);
 609
 610             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 611
 612             /* Update vectorial force */
 613             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 614             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 615             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 616
 617             gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
 618
 619             }
 620
 621             /* Inner loop uses 64 flops */
 622         }
 623
 624         if(jidx<j_index_end)
 625         {
 626
 627             jnrA             = jjnr[jidx];
 628             j_coord_offsetA  = DIM*jnrA;
 629
 630             /* load j atom coordinates */
 631             gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
 632                                               &jx0,&jy0,&jz0);
 633
 634             /* Calculate displacement vector */
 635             dx00             = _fjsp_sub_v2r8(ix0,jx0);
 636             dy00             = _fjsp_sub_v2r8(iy0,jy0);
 637             dz00             = _fjsp_sub_v2r8(iz0,jz0);
 638
 639             /* Calculate squared distance and things based on it */
 640             rsq00            = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
 641
 642             rinv00           = gmx_fjsp_invsqrt_v2r8(rsq00);
 643
 644             rinvsq00         = _fjsp_mul_v2r8(rinv00,rinv00);
 645
 646             /* Load parameters for j particles */
 647             jq0              = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
 648             vdwjidx0A        = 2*vdwtype[jnrA+0];
 649
 650             /**************************
 651              * CALCULATE INTERACTIONS *
 652              **************************/
 653
 654             if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
 655             {
 656
 657             r00              = _fjsp_mul_v2r8(rsq00,rinv00);
 658
 659             /* Compute parameters for interactions between i and j atoms */
 660             qq00             = _fjsp_mul_v2r8(iq0,jq0);
 661             gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
 662
 663             c6grid_00       = gmx_fjsp_load_1real_swizzle_v2r8(vdwgridparam+vdwioffset0+vdwjidx0A);
 664
 665             /* EWALD ELECTROSTATICS */
 666
 667             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 668             ewrt             = _fjsp_mul_v2r8(r00,ewtabscale);
 669             itab_tmp         = _fjsp_dtox_v2r8(ewrt);
 670             eweps            = _fjsp_sub_v2r8(ewrt,_fjsp_xtod_v2r8(itab_tmp));
 671             _fjsp_store_v2r8(&ewconv.simd,itab_tmp);
 672
 673             gmx_fjsp_load_1pair_swizzle_v2r8(ewtab+ewconv.i[0],&ewtabF,&ewtabFn);
 674             felec            = _fjsp_madd_v2r8(eweps,ewtabFn,_fjsp_nmsub_v2r8(eweps,ewtabF,ewtabF));
 675             felec            = _fjsp_mul_v2r8(_fjsp_mul_v2r8(qq00,rinv00),_fjsp_sub_v2r8(rinvsq00,felec));
 676
 677             /* Analytical LJ-PME */
 678             rinvsix          = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
 679             ewcljrsq         = _fjsp_mul_v2r8(ewclj2,rsq00);
 680             ewclj6           = _fjsp_mul_v2r8(ewclj2,_fjsp_mul_v2r8(ewclj2,ewclj2));
 681             exponent         = gmx_simd_exp_d(-ewcljrsq);
 682             /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
 683             poly             = _fjsp_mul_v2r8(exponent,_fjsp_madd_v2r8(_fjsp_mul_v2r8(ewcljrsq,ewcljrsq),one_half,_fjsp_sub_v2r8(one,ewcljrsq)));
 684             /* f6A = 6 * C6grid * (1 - poly) */
 685             f6A              = _fjsp_mul_v2r8(c6grid_00,_fjsp_msub_v2r8(one,poly));
 686             /* f6B = C6grid * exponent * beta^6 */
 687             f6B              = _fjsp_mul_v2r8(_fjsp_mul_v2r8(c6grid_00,one_sixth),_fjsp_mul_v2r8(exponent,ewclj6));
 688             /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
 689             fvdw              = _fjsp_mul_v2r8(_fjsp_madd_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,_fjsp_sub_v2r8(c6_00,f6A)),rinvsix,f6B),rinvsq00);
 690
 691             cutoff_mask      = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
 692
 693             fscal            = _fjsp_add_v2r8(felec,fvdw);
 694
 695             fscal            = _fjsp_and_v2r8(fscal,cutoff_mask);
 696
 697             fscal            = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
 698
 699             /* Update vectorial force */
 700             fix0             = _fjsp_madd_v2r8(dx00,fscal,fix0);
 701             fiy0             = _fjsp_madd_v2r8(dy00,fscal,fiy0);
 702             fiz0             = _fjsp_madd_v2r8(dz00,fscal,fiz0);
 703
 704             gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
 705
 706             }
 707
 708             /* Inner loop uses 64 flops */
 709         }
 710
 711         /* End of innermost loop */
 712
 713         gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
 714                                               f+i_coord_offset,fshift+i_shift_offset);
 715
 716         /* Increment number of inner iterations */
 717         inneriter                  += j_index_end - j_index_start;
 718
 719         /* Outer loop uses 7 flops */
 720     }
 721
 722     /* Increment number of outer iterations */
 723     outeriter        += nri;
 724
 725     /* Update outer/inner flops */
 726
 727     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);
 728 }