src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwNone_GeomP1P1_c.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  *
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  35 /*
  36  * Note: this file was generated by the GROMACS c 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 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            None
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0;
  73     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  75     real             velec,felec,velecsum,facel,crf,krf,krf2;
  76     real             *charge;
  77     int              ewitab;
  78     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  79     real             *ewtab;
  80
  81     x                = xx[0];
  82     f                = ff[0];
  83
  84     nri              = nlist->nri;
  85     iinr             = nlist->iinr;
  86     jindex           = nlist->jindex;
  87     jjnr             = nlist->jjnr;
  88     shiftidx         = nlist->shift;
  89     gid              = nlist->gid;
  90     shiftvec         = fr->shift_vec[0];
  91     fshift           = fr->fshift[0];
  92     facel            = fr->epsfac;
  93     charge           = mdatoms->chargeA;
  94
  95     sh_ewald         = fr->ic->sh_ewald;
  96     ewtab            = fr->ic->tabq_coul_FDV0;
  97     ewtabscale       = fr->ic->tabq_scale;
  98     ewtabhalfspace   = 0.5/ewtabscale;
  99
 100     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 101     rcutoff          = fr->rcoulomb;
 102     rcutoff2         = rcutoff*rcutoff;
 103
 104     outeriter        = 0;
 105     inneriter        = 0;
 106
 107     /* Start outer loop over neighborlists */
 108     for(iidx=0; iidx<nri; iidx++)
 109     {
 110         /* Load shift vector for this list */
 111         i_shift_offset   = DIM*shiftidx[iidx];
 112         shX              = shiftvec[i_shift_offset+XX];
 113         shY              = shiftvec[i_shift_offset+YY];
 114         shZ              = shiftvec[i_shift_offset+ZZ];
 115
 116         /* Load limits for loop over neighbors */
 117         j_index_start    = jindex[iidx];
 118         j_index_end      = jindex[iidx+1];
 119
 120         /* Get outer coordinate index */
 121         inr              = iinr[iidx];
 122         i_coord_offset   = DIM*inr;
 123
 124         /* Load i particle coords and add shift vector */
 125         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 126         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 127         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 128
 129         fix0             = 0.0;
 130         fiy0             = 0.0;
 131         fiz0             = 0.0;
 132
 133         /* Load parameters for i particles */
 134         iq0              = facel*charge[inr+0];
 135
 136         /* Reset potential sums */
 137         velecsum         = 0.0;
 138
 139         /* Start inner kernel loop */
 140         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 141         {
 142             /* Get j neighbor index, and coordinate index */
 143             jnr              = jjnr[jidx];
 144             j_coord_offset   = DIM*jnr;
 145
 146             /* load j atom coordinates */
 147             jx0              = x[j_coord_offset+DIM*0+XX];
 148             jy0              = x[j_coord_offset+DIM*0+YY];
 149             jz0              = x[j_coord_offset+DIM*0+ZZ];
 150
 151             /* Calculate displacement vector */
 152             dx00             = ix0 - jx0;
 153             dy00             = iy0 - jy0;
 154             dz00             = iz0 - jz0;
 155
 156             /* Calculate squared distance and things based on it */
 157             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 158
 159             rinv00           = gmx_invsqrt(rsq00);
 160
 161             rinvsq00         = rinv00*rinv00;
 162
 163             /* Load parameters for j particles */
 164             jq0              = charge[jnr+0];
 165
 166             /**************************
 167              * CALCULATE INTERACTIONS *
 168              **************************/
 169
 170             if (rsq00<rcutoff2)
 171             {
 172
 173             r00              = rsq00*rinv00;
 174
 175             qq00             = iq0*jq0;
 176
 177             /* EWALD ELECTROSTATICS */
 178
 179             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 180             ewrt             = r00*ewtabscale;
 181             ewitab           = ewrt;
 182             eweps            = ewrt-ewitab;
 183             ewitab           = 4*ewitab;
 184             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 185             velec            = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 186             felec            = qq00*rinv00*(rinvsq00-felec);
 187
 188             /* Update potential sums from outer loop */
 189             velecsum        += velec;
 190
 191             fscal            = felec;
 192
 193             /* Calculate temporary vectorial force */
 194             tx               = fscal*dx00;
 195             ty               = fscal*dy00;
 196             tz               = fscal*dz00;
 197
 198             /* Update vectorial force */
 199             fix0            += tx;
 200             fiy0            += ty;
 201             fiz0            += tz;
 202             f[j_coord_offset+DIM*0+XX] -= tx;
 203             f[j_coord_offset+DIM*0+YY] -= ty;
 204             f[j_coord_offset+DIM*0+ZZ] -= tz;
 205
 206             }
 207
 208             /* Inner loop uses 42 flops */
 209         }
 210         /* End of innermost loop */
 211
 212         tx = ty = tz = 0;
 213         f[i_coord_offset+DIM*0+XX] += fix0;
 214         f[i_coord_offset+DIM*0+YY] += fiy0;
 215         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 216         tx                         += fix0;
 217         ty                         += fiy0;
 218         tz                         += fiz0;
 219         fshift[i_shift_offset+XX]  += tx;
 220         fshift[i_shift_offset+YY]  += ty;
 221         fshift[i_shift_offset+ZZ]  += tz;
 222
 223         ggid                        = gid[iidx];
 224         /* Update potential energies */
 225         kernel_data->energygrp_elec[ggid] += velecsum;
 226
 227         /* Increment number of inner iterations */
 228         inneriter                  += j_index_end - j_index_start;
 229
 230         /* Outer loop uses 14 flops */
 231     }
 232
 233     /* Increment number of outer iterations */
 234     outeriter        += nri;
 235
 236     /* Update outer/inner flops */
 237
 238     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*42);
 239 }
 240 /*
 241  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_c
 242  * Electrostatics interaction: Ewald
 243  * VdW interaction:            None
 244  * Geometry:                   Particle-Particle
 245  * Calculate force/pot:        Force
 246  */
 247 void
 248 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_c
 249                     (t_nblist                    * gmx_restrict       nlist,
 250                      rvec                        * gmx_restrict          xx,
 251                      rvec                        * gmx_restrict          ff,
 252                      t_forcerec                  * gmx_restrict          fr,
 253                      t_mdatoms                   * gmx_restrict     mdatoms,
 254                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 255                      t_nrnb                      * gmx_restrict        nrnb)
 256 {
 257     int              i_shift_offset,i_coord_offset,j_coord_offset;
 258     int              j_index_start,j_index_end;
 259     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 260     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 261     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 262     real             *shiftvec,*fshift,*x,*f;
 263     int              vdwioffset0;
 264     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 265     int              vdwjidx0;
 266     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 267     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 268     real             velec,felec,velecsum,facel,crf,krf,krf2;
 269     real             *charge;
 270     int              ewitab;
 271     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 272     real             *ewtab;
 273
 274     x                = xx[0];
 275     f                = ff[0];
 276
 277     nri              = nlist->nri;
 278     iinr             = nlist->iinr;
 279     jindex           = nlist->jindex;
 280     jjnr             = nlist->jjnr;
 281     shiftidx         = nlist->shift;
 282     gid              = nlist->gid;
 283     shiftvec         = fr->shift_vec[0];
 284     fshift           = fr->fshift[0];
 285     facel            = fr->epsfac;
 286     charge           = mdatoms->chargeA;
 287
 288     sh_ewald         = fr->ic->sh_ewald;
 289     ewtab            = fr->ic->tabq_coul_F;
 290     ewtabscale       = fr->ic->tabq_scale;
 291     ewtabhalfspace   = 0.5/ewtabscale;
 292
 293     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 294     rcutoff          = fr->rcoulomb;
 295     rcutoff2         = rcutoff*rcutoff;
 296
 297     outeriter        = 0;
 298     inneriter        = 0;
 299
 300     /* Start outer loop over neighborlists */
 301     for(iidx=0; iidx<nri; iidx++)
 302     {
 303         /* Load shift vector for this list */
 304         i_shift_offset   = DIM*shiftidx[iidx];
 305         shX              = shiftvec[i_shift_offset+XX];
 306         shY              = shiftvec[i_shift_offset+YY];
 307         shZ              = shiftvec[i_shift_offset+ZZ];
 308
 309         /* Load limits for loop over neighbors */
 310         j_index_start    = jindex[iidx];
 311         j_index_end      = jindex[iidx+1];
 312
 313         /* Get outer coordinate index */
 314         inr              = iinr[iidx];
 315         i_coord_offset   = DIM*inr;
 316
 317         /* Load i particle coords and add shift vector */
 318         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 319         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 320         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 321
 322         fix0             = 0.0;
 323         fiy0             = 0.0;
 324         fiz0             = 0.0;
 325
 326         /* Load parameters for i particles */
 327         iq0              = facel*charge[inr+0];
 328
 329         /* Start inner kernel loop */
 330         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 331         {
 332             /* Get j neighbor index, and coordinate index */
 333             jnr              = jjnr[jidx];
 334             j_coord_offset   = DIM*jnr;
 335
 336             /* load j atom coordinates */
 337             jx0              = x[j_coord_offset+DIM*0+XX];
 338             jy0              = x[j_coord_offset+DIM*0+YY];
 339             jz0              = x[j_coord_offset+DIM*0+ZZ];
 340
 341             /* Calculate displacement vector */
 342             dx00             = ix0 - jx0;
 343             dy00             = iy0 - jy0;
 344             dz00             = iz0 - jz0;
 345
 346             /* Calculate squared distance and things based on it */
 347             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 348
 349             rinv00           = gmx_invsqrt(rsq00);
 350
 351             rinvsq00         = rinv00*rinv00;
 352
 353             /* Load parameters for j particles */
 354             jq0              = charge[jnr+0];
 355
 356             /**************************
 357              * CALCULATE INTERACTIONS *
 358              **************************/
 359
 360             if (rsq00<rcutoff2)
 361             {
 362
 363             r00              = rsq00*rinv00;
 364
 365             qq00             = iq0*jq0;
 366
 367             /* EWALD ELECTROSTATICS */
 368
 369             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 370             ewrt             = r00*ewtabscale;
 371             ewitab           = ewrt;
 372             eweps            = ewrt-ewitab;
 373             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 374             felec            = qq00*rinv00*(rinvsq00-felec);
 375
 376             fscal            = felec;
 377
 378             /* Calculate temporary vectorial force */
 379             tx               = fscal*dx00;
 380             ty               = fscal*dy00;
 381             tz               = fscal*dz00;
 382
 383             /* Update vectorial force */
 384             fix0            += tx;
 385             fiy0            += ty;
 386             fiz0            += tz;
 387             f[j_coord_offset+DIM*0+XX] -= tx;
 388             f[j_coord_offset+DIM*0+YY] -= ty;
 389             f[j_coord_offset+DIM*0+ZZ] -= tz;
 390
 391             }
 392
 393             /* Inner loop uses 34 flops */
 394         }
 395         /* End of innermost loop */
 396
 397         tx = ty = tz = 0;
 398         f[i_coord_offset+DIM*0+XX] += fix0;
 399         f[i_coord_offset+DIM*0+YY] += fiy0;
 400         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 401         tx                         += fix0;
 402         ty                         += fiy0;
 403         tz                         += fiz0;
 404         fshift[i_shift_offset+XX]  += tx;
 405         fshift[i_shift_offset+YY]  += ty;
 406         fshift[i_shift_offset+ZZ]  += tz;
 407
 408         /* Increment number of inner iterations */
 409         inneriter                  += j_index_end - j_index_start;
 410
 411         /* Outer loop uses 13 flops */
 412     }
 413
 414     /* Increment number of outer iterations */
 415     outeriter        += nri;
 416
 417     /* Update outer/inner flops */
 418
 419     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*34);
 420 }