src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_VdwNone_GeomP1P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, 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 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_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_ElecRF_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     outeriter        = 0;
  98     inneriter        = 0;
  99
 100     /* Start outer loop over neighborlists */
 101     for(iidx=0; iidx<nri; iidx++)
 102     {
 103         /* Load shift vector for this list */
 104         i_shift_offset   = DIM*shiftidx[iidx];
 105         shX              = shiftvec[i_shift_offset+XX];
 106         shY              = shiftvec[i_shift_offset+YY];
 107         shZ              = shiftvec[i_shift_offset+ZZ];
 108
 109         /* Load limits for loop over neighbors */
 110         j_index_start    = jindex[iidx];
 111         j_index_end      = jindex[iidx+1];
 112
 113         /* Get outer coordinate index */
 114         inr              = iinr[iidx];
 115         i_coord_offset   = DIM*inr;
 116
 117         /* Load i particle coords and add shift vector */
 118         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 119         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 120         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 121
 122         fix0             = 0.0;
 123         fiy0             = 0.0;
 124         fiz0             = 0.0;
 125
 126         /* Load parameters for i particles */
 127         iq0              = facel*charge[inr+0];
 128
 129         /* Reset potential sums */
 130         velecsum         = 0.0;
 131
 132         /* Start inner kernel loop */
 133         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 134         {
 135             /* Get j neighbor index, and coordinate index */
 136             jnr              = jjnr[jidx];
 137             j_coord_offset   = DIM*jnr;
 138
 139             /* load j atom coordinates */
 140             jx0              = x[j_coord_offset+DIM*0+XX];
 141             jy0              = x[j_coord_offset+DIM*0+YY];
 142             jz0              = x[j_coord_offset+DIM*0+ZZ];
 143
 144             /* Calculate displacement vector */
 145             dx00             = ix0 - jx0;
 146             dy00             = iy0 - jy0;
 147             dz00             = iz0 - jz0;
 148
 149             /* Calculate squared distance and things based on it */
 150             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 151
 152             rinv00           = gmx_invsqrt(rsq00);
 153
 154             rinvsq00         = rinv00*rinv00;
 155
 156             /* Load parameters for j particles */
 157             jq0              = charge[jnr+0];
 158
 159             /**************************
 160              * CALCULATE INTERACTIONS *
 161              **************************/
 162
 163             qq00             = iq0*jq0;
 164
 165             /* REACTION-FIELD ELECTROSTATICS */
 166             velec            = qq00*(rinv00+krf*rsq00-crf);
 167             felec            = qq00*(rinv00*rinvsq00-krf2);
 168
 169             /* Update potential sums from outer loop */
 170             velecsum        += velec;
 171
 172             fscal            = felec;
 173
 174             /* Calculate temporary vectorial force */
 175             tx               = fscal*dx00;
 176             ty               = fscal*dy00;
 177             tz               = fscal*dz00;
 178
 179             /* Update vectorial force */
 180             fix0            += tx;
 181             fiy0            += ty;
 182             fiz0            += tz;
 183             f[j_coord_offset+DIM*0+XX] -= tx;
 184             f[j_coord_offset+DIM*0+YY] -= ty;
 185             f[j_coord_offset+DIM*0+ZZ] -= tz;
 186
 187             /* Inner loop uses 32 flops */
 188         }
 189         /* End of innermost loop */
 190
 191         tx = ty = tz = 0;
 192         f[i_coord_offset+DIM*0+XX] += fix0;
 193         f[i_coord_offset+DIM*0+YY] += fiy0;
 194         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 195         tx                         += fix0;
 196         ty                         += fiy0;
 197         tz                         += fiz0;
 198         fshift[i_shift_offset+XX]  += tx;
 199         fshift[i_shift_offset+YY]  += ty;
 200         fshift[i_shift_offset+ZZ]  += tz;
 201
 202         ggid                        = gid[iidx];
 203         /* Update potential energies */
 204         kernel_data->energygrp_elec[ggid] += velecsum;
 205
 206         /* Increment number of inner iterations */
 207         inneriter                  += j_index_end - j_index_start;
 208
 209         /* Outer loop uses 14 flops */
 210     }
 211
 212     /* Increment number of outer iterations */
 213     outeriter        += nri;
 214
 215     /* Update outer/inner flops */
 216
 217     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*32);
 218 }
 219 /*
 220  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomP1P1_F_c
 221  * Electrostatics interaction: ReactionField
 222  * VdW interaction:            None
 223  * Geometry:                   Particle-Particle
 224  * Calculate force/pot:        Force
 225  */
 226 void
 227 nb_kernel_ElecRF_VdwNone_GeomP1P1_F_c
 228                     (t_nblist                    * gmx_restrict       nlist,
 229                      rvec                        * gmx_restrict          xx,
 230                      rvec                        * gmx_restrict          ff,
 231                      t_forcerec                  * gmx_restrict          fr,
 232                      t_mdatoms                   * gmx_restrict     mdatoms,
 233                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 234                      t_nrnb                      * gmx_restrict        nrnb)
 235 {
 236     int              i_shift_offset,i_coord_offset,j_coord_offset;
 237     int              j_index_start,j_index_end;
 238     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 239     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 240     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 241     real             *shiftvec,*fshift,*x,*f;
 242     int              vdwioffset0;
 243     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 244     int              vdwjidx0;
 245     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 246     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 247     real             velec,felec,velecsum,facel,crf,krf,krf2;
 248     real             *charge;
 249
 250     x                = xx[0];
 251     f                = ff[0];
 252
 253     nri              = nlist->nri;
 254     iinr             = nlist->iinr;
 255     jindex           = nlist->jindex;
 256     jjnr             = nlist->jjnr;
 257     shiftidx         = nlist->shift;
 258     gid              = nlist->gid;
 259     shiftvec         = fr->shift_vec[0];
 260     fshift           = fr->fshift[0];
 261     facel            = fr->epsfac;
 262     charge           = mdatoms->chargeA;
 263     krf              = fr->ic->k_rf;
 264     krf2             = krf*2.0;
 265     crf              = fr->ic->c_rf;
 266
 267     outeriter        = 0;
 268     inneriter        = 0;
 269
 270     /* Start outer loop over neighborlists */
 271     for(iidx=0; iidx<nri; iidx++)
 272     {
 273         /* Load shift vector for this list */
 274         i_shift_offset   = DIM*shiftidx[iidx];
 275         shX              = shiftvec[i_shift_offset+XX];
 276         shY              = shiftvec[i_shift_offset+YY];
 277         shZ              = shiftvec[i_shift_offset+ZZ];
 278
 279         /* Load limits for loop over neighbors */
 280         j_index_start    = jindex[iidx];
 281         j_index_end      = jindex[iidx+1];
 282
 283         /* Get outer coordinate index */
 284         inr              = iinr[iidx];
 285         i_coord_offset   = DIM*inr;
 286
 287         /* Load i particle coords and add shift vector */
 288         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 289         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 290         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 291
 292         fix0             = 0.0;
 293         fiy0             = 0.0;
 294         fiz0             = 0.0;
 295
 296         /* Load parameters for i particles */
 297         iq0              = facel*charge[inr+0];
 298
 299         /* Start inner kernel loop */
 300         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 301         {
 302             /* Get j neighbor index, and coordinate index */
 303             jnr              = jjnr[jidx];
 304             j_coord_offset   = DIM*jnr;
 305
 306             /* load j atom coordinates */
 307             jx0              = x[j_coord_offset+DIM*0+XX];
 308             jy0              = x[j_coord_offset+DIM*0+YY];
 309             jz0              = x[j_coord_offset+DIM*0+ZZ];
 310
 311             /* Calculate displacement vector */
 312             dx00             = ix0 - jx0;
 313             dy00             = iy0 - jy0;
 314             dz00             = iz0 - jz0;
 315
 316             /* Calculate squared distance and things based on it */
 317             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 318
 319             rinv00           = gmx_invsqrt(rsq00);
 320
 321             rinvsq00         = rinv00*rinv00;
 322
 323             /* Load parameters for j particles */
 324             jq0              = charge[jnr+0];
 325
 326             /**************************
 327              * CALCULATE INTERACTIONS *
 328              **************************/
 329
 330             qq00             = iq0*jq0;
 331
 332             /* REACTION-FIELD ELECTROSTATICS */
 333             felec            = qq00*(rinv00*rinvsq00-krf2);
 334
 335             fscal            = felec;
 336
 337             /* Calculate temporary vectorial force */
 338             tx               = fscal*dx00;
 339             ty               = fscal*dy00;
 340             tz               = fscal*dz00;
 341
 342             /* Update vectorial force */
 343             fix0            += tx;
 344             fiy0            += ty;
 345             fiz0            += tz;
 346             f[j_coord_offset+DIM*0+XX] -= tx;
 347             f[j_coord_offset+DIM*0+YY] -= ty;
 348             f[j_coord_offset+DIM*0+ZZ] -= tz;
 349
 350             /* Inner loop uses 27 flops */
 351         }
 352         /* End of innermost loop */
 353
 354         tx = ty = tz = 0;
 355         f[i_coord_offset+DIM*0+XX] += fix0;
 356         f[i_coord_offset+DIM*0+YY] += fiy0;
 357         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 358         tx                         += fix0;
 359         ty                         += fiy0;
 360         tz                         += fiz0;
 361         fshift[i_shift_offset+XX]  += tx;
 362         fshift[i_shift_offset+YY]  += ty;
 363         fshift[i_shift_offset+ZZ]  += tz;
 364
 365         /* Increment number of inner iterations */
 366         inneriter                  += j_index_end - j_index_start;
 367
 368         /* Outer loop uses 13 flops */
 369     }
 370
 371     /* Increment number of outer iterations */
 372     outeriter        += nri;
 373
 374     /* Update outer/inner flops */
 375
 376     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27);
 377 }