src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_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 "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomP1P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            None
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_VF_c
  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     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwjidx0;
  75     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  77     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79
  80     x                = xx[0];
  81     f                = ff[0];
  82
  83     nri              = nlist->nri;
  84     iinr             = nlist->iinr;
  85     jindex           = nlist->jindex;
  86     jjnr             = nlist->jjnr;
  87     shiftidx         = nlist->shift;
  88     gid              = nlist->gid;
  89     shiftvec         = fr->shift_vec[0];
  90     fshift           = fr->fshift[0];
  91     facel            = fr->epsfac;
  92     charge           = mdatoms->chargeA;
  93     krf              = fr->ic->k_rf;
  94     krf2             = krf*2.0;
  95     crf              = fr->ic->c_rf;
  96
  97     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  98     rcutoff          = fr->rcoulomb;
  99     rcutoff2         = rcutoff*rcutoff;
 100
 101     outeriter        = 0;
 102     inneriter        = 0;
 103
 104     /* Start outer loop over neighborlists */
 105     for(iidx=0; iidx<nri; iidx++)
 106     {
 107         /* Load shift vector for this list */
 108         i_shift_offset   = DIM*shiftidx[iidx];
 109         shX              = shiftvec[i_shift_offset+XX];
 110         shY              = shiftvec[i_shift_offset+YY];
 111         shZ              = shiftvec[i_shift_offset+ZZ];
 112
 113         /* Load limits for loop over neighbors */
 114         j_index_start    = jindex[iidx];
 115         j_index_end      = jindex[iidx+1];
 116
 117         /* Get outer coordinate index */
 118         inr              = iinr[iidx];
 119         i_coord_offset   = DIM*inr;
 120
 121         /* Load i particle coords and add shift vector */
 122         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 123         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 124         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 125
 126         fix0             = 0.0;
 127         fiy0             = 0.0;
 128         fiz0             = 0.0;
 129
 130         /* Load parameters for i particles */
 131         iq0              = facel*charge[inr+0];
 132
 133         /* Reset potential sums */
 134         velecsum         = 0.0;
 135
 136         /* Start inner kernel loop */
 137         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 138         {
 139             /* Get j neighbor index, and coordinate index */
 140             jnr              = jjnr[jidx];
 141             j_coord_offset   = DIM*jnr;
 142
 143             /* load j atom coordinates */
 144             jx0              = x[j_coord_offset+DIM*0+XX];
 145             jy0              = x[j_coord_offset+DIM*0+YY];
 146             jz0              = x[j_coord_offset+DIM*0+ZZ];
 147
 148             /* Calculate displacement vector */
 149             dx00             = ix0 - jx0;
 150             dy00             = iy0 - jy0;
 151             dz00             = iz0 - jz0;
 152
 153             /* Calculate squared distance and things based on it */
 154             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 155
 156             rinv00           = gmx_invsqrt(rsq00);
 157
 158             rinvsq00         = rinv00*rinv00;
 159
 160             /* Load parameters for j particles */
 161             jq0              = charge[jnr+0];
 162
 163             /**************************
 164              * CALCULATE INTERACTIONS *
 165              **************************/
 166
 167             if (rsq00<rcutoff2)
 168             {
 169
 170             qq00             = iq0*jq0;
 171
 172             /* REACTION-FIELD ELECTROSTATICS */
 173             velec            = qq00*(rinv00+krf*rsq00-crf);
 174             felec            = qq00*(rinv00*rinvsq00-krf2);
 175
 176             /* Update potential sums from outer loop */
 177             velecsum        += velec;
 178
 179             fscal            = felec;
 180
 181             /* Calculate temporary vectorial force */
 182             tx               = fscal*dx00;
 183             ty               = fscal*dy00;
 184             tz               = fscal*dz00;
 185
 186             /* Update vectorial force */
 187             fix0            += tx;
 188             fiy0            += ty;
 189             fiz0            += tz;
 190             f[j_coord_offset+DIM*0+XX] -= tx;
 191             f[j_coord_offset+DIM*0+YY] -= ty;
 192             f[j_coord_offset+DIM*0+ZZ] -= tz;
 193
 194             }
 195
 196             /* Inner loop uses 32 flops */
 197         }
 198         /* End of innermost loop */
 199
 200         tx = ty = tz = 0;
 201         f[i_coord_offset+DIM*0+XX] += fix0;
 202         f[i_coord_offset+DIM*0+YY] += fiy0;
 203         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 204         tx                         += fix0;
 205         ty                         += fiy0;
 206         tz                         += fiz0;
 207         fshift[i_shift_offset+XX]  += tx;
 208         fshift[i_shift_offset+YY]  += ty;
 209         fshift[i_shift_offset+ZZ]  += tz;
 210
 211         ggid                        = gid[iidx];
 212         /* Update potential energies */
 213         kernel_data->energygrp_elec[ggid] += velecsum;
 214
 215         /* Increment number of inner iterations */
 216         inneriter                  += j_index_end - j_index_start;
 217
 218         /* Outer loop uses 14 flops */
 219     }
 220
 221     /* Increment number of outer iterations */
 222     outeriter        += nri;
 223
 224     /* Update outer/inner flops */
 225
 226     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*32);
 227 }
 228 /*
 229  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c
 230  * Electrostatics interaction: ReactionField
 231  * VdW interaction:            None
 232  * Geometry:                   Particle-Particle
 233  * Calculate force/pot:        Force
 234  */
 235 void
 236 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c
 237                     (t_nblist                    * gmx_restrict       nlist,
 238                      rvec                        * gmx_restrict          xx,
 239                      rvec                        * gmx_restrict          ff,
 240                      t_forcerec                  * gmx_restrict          fr,
 241                      t_mdatoms                   * gmx_restrict     mdatoms,
 242                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 243                      t_nrnb                      * gmx_restrict        nrnb)
 244 {
 245     int              i_shift_offset,i_coord_offset,j_coord_offset;
 246     int              j_index_start,j_index_end;
 247     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 248     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 249     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 250     real             *shiftvec,*fshift,*x,*f;
 251     int              vdwioffset0;
 252     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 253     int              vdwjidx0;
 254     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 255     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 256     real             velec,felec,velecsum,facel,crf,krf,krf2;
 257     real             *charge;
 258
 259     x                = xx[0];
 260     f                = ff[0];
 261
 262     nri              = nlist->nri;
 263     iinr             = nlist->iinr;
 264     jindex           = nlist->jindex;
 265     jjnr             = nlist->jjnr;
 266     shiftidx         = nlist->shift;
 267     gid              = nlist->gid;
 268     shiftvec         = fr->shift_vec[0];
 269     fshift           = fr->fshift[0];
 270     facel            = fr->epsfac;
 271     charge           = mdatoms->chargeA;
 272     krf              = fr->ic->k_rf;
 273     krf2             = krf*2.0;
 274     crf              = fr->ic->c_rf;
 275
 276     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 277     rcutoff          = fr->rcoulomb;
 278     rcutoff2         = rcutoff*rcutoff;
 279
 280     outeriter        = 0;
 281     inneriter        = 0;
 282
 283     /* Start outer loop over neighborlists */
 284     for(iidx=0; iidx<nri; iidx++)
 285     {
 286         /* Load shift vector for this list */
 287         i_shift_offset   = DIM*shiftidx[iidx];
 288         shX              = shiftvec[i_shift_offset+XX];
 289         shY              = shiftvec[i_shift_offset+YY];
 290         shZ              = shiftvec[i_shift_offset+ZZ];
 291
 292         /* Load limits for loop over neighbors */
 293         j_index_start    = jindex[iidx];
 294         j_index_end      = jindex[iidx+1];
 295
 296         /* Get outer coordinate index */
 297         inr              = iinr[iidx];
 298         i_coord_offset   = DIM*inr;
 299
 300         /* Load i particle coords and add shift vector */
 301         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 302         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 303         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 304
 305         fix0             = 0.0;
 306         fiy0             = 0.0;
 307         fiz0             = 0.0;
 308
 309         /* Load parameters for i particles */
 310         iq0              = facel*charge[inr+0];
 311
 312         /* Start inner kernel loop */
 313         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 314         {
 315             /* Get j neighbor index, and coordinate index */
 316             jnr              = jjnr[jidx];
 317             j_coord_offset   = DIM*jnr;
 318
 319             /* load j atom coordinates */
 320             jx0              = x[j_coord_offset+DIM*0+XX];
 321             jy0              = x[j_coord_offset+DIM*0+YY];
 322             jz0              = x[j_coord_offset+DIM*0+ZZ];
 323
 324             /* Calculate displacement vector */
 325             dx00             = ix0 - jx0;
 326             dy00             = iy0 - jy0;
 327             dz00             = iz0 - jz0;
 328
 329             /* Calculate squared distance and things based on it */
 330             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 331
 332             rinv00           = gmx_invsqrt(rsq00);
 333
 334             rinvsq00         = rinv00*rinv00;
 335
 336             /* Load parameters for j particles */
 337             jq0              = charge[jnr+0];
 338
 339             /**************************
 340              * CALCULATE INTERACTIONS *
 341              **************************/
 342
 343             if (rsq00<rcutoff2)
 344             {
 345
 346             qq00             = iq0*jq0;
 347
 348             /* REACTION-FIELD ELECTROSTATICS */
 349             felec            = qq00*(rinv00*rinvsq00-krf2);
 350
 351             fscal            = felec;
 352
 353             /* Calculate temporary vectorial force */
 354             tx               = fscal*dx00;
 355             ty               = fscal*dy00;
 356             tz               = fscal*dz00;
 357
 358             /* Update vectorial force */
 359             fix0            += tx;
 360             fiy0            += ty;
 361             fiz0            += tz;
 362             f[j_coord_offset+DIM*0+XX] -= tx;
 363             f[j_coord_offset+DIM*0+YY] -= ty;
 364             f[j_coord_offset+DIM*0+ZZ] -= tz;
 365
 366             }
 367
 368             /* Inner loop uses 27 flops */
 369         }
 370         /* End of innermost loop */
 371
 372         tx = ty = tz = 0;
 373         f[i_coord_offset+DIM*0+XX] += fix0;
 374         f[i_coord_offset+DIM*0+YY] += fiy0;
 375         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 376         tx                         += fix0;
 377         ty                         += fiy0;
 378         tz                         += fiz0;
 379         fshift[i_shift_offset+XX]  += tx;
 380         fshift[i_shift_offset+YY]  += ty;
 381         fshift[i_shift_offset+ZZ]  += tz;
 382
 383         /* Increment number of inner iterations */
 384         inneriter                  += j_index_end - j_index_start;
 385
 386         /* Outer loop uses 13 flops */
 387     }
 388
 389     /* Increment number of outer iterations */
 390     outeriter        += nri;
 391
 392     /* Update outer/inner flops */
 393
 394     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27);
 395 }