src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
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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_ElecEw_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_ElecEw_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     outeriter        = 0;
 101     inneriter        = 0;
 102
 103     /* Start outer loop over neighborlists */
 104     for(iidx=0; iidx<nri; iidx++)
 105     {
 106         /* Load shift vector for this list */
 107         i_shift_offset   = DIM*shiftidx[iidx];
 108         shX              = shiftvec[i_shift_offset+XX];
 109         shY              = shiftvec[i_shift_offset+YY];
 110         shZ              = shiftvec[i_shift_offset+ZZ];
 111
 112         /* Load limits for loop over neighbors */
 113         j_index_start    = jindex[iidx];
 114         j_index_end      = jindex[iidx+1];
 115
 116         /* Get outer coordinate index */
 117         inr              = iinr[iidx];
 118         i_coord_offset   = DIM*inr;
 119
 120         /* Load i particle coords and add shift vector */
 121         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 122         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 123         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 124
 125         fix0             = 0.0;
 126         fiy0             = 0.0;
 127         fiz0             = 0.0;
 128
 129         /* Load parameters for i particles */
 130         iq0              = facel*charge[inr+0];
 131
 132         /* Reset potential sums */
 133         velecsum         = 0.0;
 134
 135         /* Start inner kernel loop */
 136         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 137         {
 138             /* Get j neighbor index, and coordinate index */
 139             jnr              = jjnr[jidx];
 140             j_coord_offset   = DIM*jnr;
 141
 142             /* load j atom coordinates */
 143             jx0              = x[j_coord_offset+DIM*0+XX];
 144             jy0              = x[j_coord_offset+DIM*0+YY];
 145             jz0              = x[j_coord_offset+DIM*0+ZZ];
 146
 147             /* Calculate displacement vector */
 148             dx00             = ix0 - jx0;
 149             dy00             = iy0 - jy0;
 150             dz00             = iz0 - jz0;
 151
 152             /* Calculate squared distance and things based on it */
 153             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 154
 155             rinv00           = gmx_invsqrt(rsq00);
 156
 157             rinvsq00         = rinv00*rinv00;
 158
 159             /* Load parameters for j particles */
 160             jq0              = charge[jnr+0];
 161
 162             /**************************
 163              * CALCULATE INTERACTIONS *
 164              **************************/
 165
 166             r00              = rsq00*rinv00;
 167
 168             qq00             = iq0*jq0;
 169
 170             /* EWALD ELECTROSTATICS */
 171
 172             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 173             ewrt             = r00*ewtabscale;
 174             ewitab           = ewrt;
 175             eweps            = ewrt-ewitab;
 176             ewitab           = 4*ewitab;
 177             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 178             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 179             felec            = qq00*rinv00*(rinvsq00-felec);
 180
 181             /* Update potential sums from outer loop */
 182             velecsum        += velec;
 183
 184             fscal            = felec;
 185
 186             /* Calculate temporary vectorial force */
 187             tx               = fscal*dx00;
 188             ty               = fscal*dy00;
 189             tz               = fscal*dz00;
 190
 191             /* Update vectorial force */
 192             fix0            += tx;
 193             fiy0            += ty;
 194             fiz0            += tz;
 195             f[j_coord_offset+DIM*0+XX] -= tx;
 196             f[j_coord_offset+DIM*0+YY] -= ty;
 197             f[j_coord_offset+DIM*0+ZZ] -= tz;
 198
 199             /* Inner loop uses 41 flops */
 200         }
 201         /* End of innermost loop */
 202
 203         tx = ty = tz = 0;
 204         f[i_coord_offset+DIM*0+XX] += fix0;
 205         f[i_coord_offset+DIM*0+YY] += fiy0;
 206         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 207         tx                         += fix0;
 208         ty                         += fiy0;
 209         tz                         += fiz0;
 210         fshift[i_shift_offset+XX]  += tx;
 211         fshift[i_shift_offset+YY]  += ty;
 212         fshift[i_shift_offset+ZZ]  += tz;
 213
 214         ggid                        = gid[iidx];
 215         /* Update potential energies */
 216         kernel_data->energygrp_elec[ggid] += velecsum;
 217
 218         /* Increment number of inner iterations */
 219         inneriter                  += j_index_end - j_index_start;
 220
 221         /* Outer loop uses 14 flops */
 222     }
 223
 224     /* Increment number of outer iterations */
 225     outeriter        += nri;
 226
 227     /* Update outer/inner flops */
 228
 229     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*41);
 230 }
 231 /*
 232  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
 233  * Electrostatics interaction: Ewald
 234  * VdW interaction:            None
 235  * Geometry:                   Particle-Particle
 236  * Calculate force/pot:        Force
 237  */
 238 void
 239 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
 240                     (t_nblist                    * gmx_restrict       nlist,
 241                      rvec                        * gmx_restrict          xx,
 242                      rvec                        * gmx_restrict          ff,
 243                      t_forcerec                  * gmx_restrict          fr,
 244                      t_mdatoms                   * gmx_restrict     mdatoms,
 245                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 246                      t_nrnb                      * gmx_restrict        nrnb)
 247 {
 248     int              i_shift_offset,i_coord_offset,j_coord_offset;
 249     int              j_index_start,j_index_end;
 250     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 251     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 252     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 253     real             *shiftvec,*fshift,*x,*f;
 254     int              vdwioffset0;
 255     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 256     int              vdwjidx0;
 257     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 258     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 259     real             velec,felec,velecsum,facel,crf,krf,krf2;
 260     real             *charge;
 261     int              ewitab;
 262     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 263     real             *ewtab;
 264
 265     x                = xx[0];
 266     f                = ff[0];
 267
 268     nri              = nlist->nri;
 269     iinr             = nlist->iinr;
 270     jindex           = nlist->jindex;
 271     jjnr             = nlist->jjnr;
 272     shiftidx         = nlist->shift;
 273     gid              = nlist->gid;
 274     shiftvec         = fr->shift_vec[0];
 275     fshift           = fr->fshift[0];
 276     facel            = fr->epsfac;
 277     charge           = mdatoms->chargeA;
 278
 279     sh_ewald         = fr->ic->sh_ewald;
 280     ewtab            = fr->ic->tabq_coul_F;
 281     ewtabscale       = fr->ic->tabq_scale;
 282     ewtabhalfspace   = 0.5/ewtabscale;
 283
 284     outeriter        = 0;
 285     inneriter        = 0;
 286
 287     /* Start outer loop over neighborlists */
 288     for(iidx=0; iidx<nri; iidx++)
 289     {
 290         /* Load shift vector for this list */
 291         i_shift_offset   = DIM*shiftidx[iidx];
 292         shX              = shiftvec[i_shift_offset+XX];
 293         shY              = shiftvec[i_shift_offset+YY];
 294         shZ              = shiftvec[i_shift_offset+ZZ];
 295
 296         /* Load limits for loop over neighbors */
 297         j_index_start    = jindex[iidx];
 298         j_index_end      = jindex[iidx+1];
 299
 300         /* Get outer coordinate index */
 301         inr              = iinr[iidx];
 302         i_coord_offset   = DIM*inr;
 303
 304         /* Load i particle coords and add shift vector */
 305         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 306         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 307         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 308
 309         fix0             = 0.0;
 310         fiy0             = 0.0;
 311         fiz0             = 0.0;
 312
 313         /* Load parameters for i particles */
 314         iq0              = facel*charge[inr+0];
 315
 316         /* Start inner kernel loop */
 317         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 318         {
 319             /* Get j neighbor index, and coordinate index */
 320             jnr              = jjnr[jidx];
 321             j_coord_offset   = DIM*jnr;
 322
 323             /* load j atom coordinates */
 324             jx0              = x[j_coord_offset+DIM*0+XX];
 325             jy0              = x[j_coord_offset+DIM*0+YY];
 326             jz0              = x[j_coord_offset+DIM*0+ZZ];
 327
 328             /* Calculate displacement vector */
 329             dx00             = ix0 - jx0;
 330             dy00             = iy0 - jy0;
 331             dz00             = iz0 - jz0;
 332
 333             /* Calculate squared distance and things based on it */
 334             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 335
 336             rinv00           = gmx_invsqrt(rsq00);
 337
 338             rinvsq00         = rinv00*rinv00;
 339
 340             /* Load parameters for j particles */
 341             jq0              = charge[jnr+0];
 342
 343             /**************************
 344              * CALCULATE INTERACTIONS *
 345              **************************/
 346
 347             r00              = rsq00*rinv00;
 348
 349             qq00             = iq0*jq0;
 350
 351             /* EWALD ELECTROSTATICS */
 352
 353             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 354             ewrt             = r00*ewtabscale;
 355             ewitab           = ewrt;
 356             eweps            = ewrt-ewitab;
 357             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 358             felec            = qq00*rinv00*(rinvsq00-felec);
 359
 360             fscal            = felec;
 361
 362             /* Calculate temporary vectorial force */
 363             tx               = fscal*dx00;
 364             ty               = fscal*dy00;
 365             tz               = fscal*dz00;
 366
 367             /* Update vectorial force */
 368             fix0            += tx;
 369             fiy0            += ty;
 370             fiz0            += tz;
 371             f[j_coord_offset+DIM*0+XX] -= tx;
 372             f[j_coord_offset+DIM*0+YY] -= ty;
 373             f[j_coord_offset+DIM*0+ZZ] -= tz;
 374
 375             /* Inner loop uses 34 flops */
 376         }
 377         /* End of innermost loop */
 378
 379         tx = ty = tz = 0;
 380         f[i_coord_offset+DIM*0+XX] += fix0;
 381         f[i_coord_offset+DIM*0+YY] += fiy0;
 382         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 383         tx                         += fix0;
 384         ty                         += fiy0;
 385         tz                         += fiz0;
 386         fshift[i_shift_offset+XX]  += tx;
 387         fshift[i_shift_offset+YY]  += ty;
 388         fshift[i_shift_offset+ZZ]  += tz;
 389
 390         /* Increment number of inner iterations */
 391         inneriter                  += j_index_end - j_index_start;
 392
 393         /* Outer loop uses 13 flops */
 394     }
 395
 396     /* Increment number of outer iterations */
 397     outeriter        += nri;
 398
 399     /* Update outer/inner flops */
 400
 401     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*34);
 402 }