src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_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,
  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
  25  * consider that scientific software is very special. Version
  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
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_VF_c
  49  * Electrostatics interaction: Coulomb
  50  * VdW interaction:            None
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCoul_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
  78     x                = xx[0];
  79     f                = ff[0];
  80
  81     nri              = nlist->nri;
  82     iinr             = nlist->iinr;
  83     jindex           = nlist->jindex;
  84     jjnr             = nlist->jjnr;
  85     shiftidx         = nlist->shift;
  86     gid              = nlist->gid;
  87     shiftvec         = fr->shift_vec[0];
  88     fshift           = fr->fshift[0];
  89     facel            = fr->epsfac;
  90     charge           = mdatoms->chargeA;
  91
  92     outeriter        = 0;
  93     inneriter        = 0;
  94
  95     /* Start outer loop over neighborlists */
  96     for(iidx=0; iidx<nri; iidx++)
  97     {
  98         /* Load shift vector for this list */
  99         i_shift_offset   = DIM*shiftidx[iidx];
 100         shX              = shiftvec[i_shift_offset+XX];
 101         shY              = shiftvec[i_shift_offset+YY];
 102         shZ              = shiftvec[i_shift_offset+ZZ];
 103
 104         /* Load limits for loop over neighbors */
 105         j_index_start    = jindex[iidx];
 106         j_index_end      = jindex[iidx+1];
 107
 108         /* Get outer coordinate index */
 109         inr              = iinr[iidx];
 110         i_coord_offset   = DIM*inr;
 111
 112         /* Load i particle coords and add shift vector */
 113         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 114         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 115         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 116
 117         fix0             = 0.0;
 118         fiy0             = 0.0;
 119         fiz0             = 0.0;
 120
 121         /* Load parameters for i particles */
 122         iq0              = facel*charge[inr+0];
 123
 124         /* Reset potential sums */
 125         velecsum         = 0.0;
 126
 127         /* Start inner kernel loop */
 128         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 129         {
 130             /* Get j neighbor index, and coordinate index */
 131             jnr              = jjnr[jidx];
 132             j_coord_offset   = DIM*jnr;
 133
 134             /* load j atom coordinates */
 135             jx0              = x[j_coord_offset+DIM*0+XX];
 136             jy0              = x[j_coord_offset+DIM*0+YY];
 137             jz0              = x[j_coord_offset+DIM*0+ZZ];
 138
 139             /* Calculate displacement vector */
 140             dx00             = ix0 - jx0;
 141             dy00             = iy0 - jy0;
 142             dz00             = iz0 - jz0;
 143
 144             /* Calculate squared distance and things based on it */
 145             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 146
 147             rinv00           = gmx_invsqrt(rsq00);
 148
 149             rinvsq00         = rinv00*rinv00;
 150
 151             /* Load parameters for j particles */
 152             jq0              = charge[jnr+0];
 153
 154             /**************************
 155              * CALCULATE INTERACTIONS *
 156              **************************/
 157
 158             qq00             = iq0*jq0;
 159
 160             /* COULOMB ELECTROSTATICS */
 161             velec            = qq00*rinv00;
 162             felec            = velec*rinvsq00;
 163
 164             /* Update potential sums from outer loop */
 165             velecsum        += velec;
 166
 167             fscal            = felec;
 168
 169             /* Calculate temporary vectorial force */
 170             tx               = fscal*dx00;
 171             ty               = fscal*dy00;
 172             tz               = fscal*dz00;
 173
 174             /* Update vectorial force */
 175             fix0            += tx;
 176             fiy0            += ty;
 177             fiz0            += tz;
 178             f[j_coord_offset+DIM*0+XX] -= tx;
 179             f[j_coord_offset+DIM*0+YY] -= ty;
 180             f[j_coord_offset+DIM*0+ZZ] -= tz;
 181
 182             /* Inner loop uses 28 flops */
 183         }
 184         /* End of innermost loop */
 185
 186         tx = ty = tz = 0;
 187         f[i_coord_offset+DIM*0+XX] += fix0;
 188         f[i_coord_offset+DIM*0+YY] += fiy0;
 189         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 190         tx                         += fix0;
 191         ty                         += fiy0;
 192         tz                         += fiz0;
 193         fshift[i_shift_offset+XX]  += tx;
 194         fshift[i_shift_offset+YY]  += ty;
 195         fshift[i_shift_offset+ZZ]  += tz;
 196
 197         ggid                        = gid[iidx];
 198         /* Update potential energies */
 199         kernel_data->energygrp_elec[ggid] += velecsum;
 200
 201         /* Increment number of inner iterations */
 202         inneriter                  += j_index_end - j_index_start;
 203
 204         /* Outer loop uses 14 flops */
 205     }
 206
 207     /* Increment number of outer iterations */
 208     outeriter        += nri;
 209
 210     /* Update outer/inner flops */
 211
 212     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*28);
 213 }
 214 /*
 215  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_c
 216  * Electrostatics interaction: Coulomb
 217  * VdW interaction:            None
 218  * Geometry:                   Particle-Particle
 219  * Calculate force/pot:        Force
 220  */
 221 void
 222 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_c
 223                     (t_nblist                    * gmx_restrict       nlist,
 224                      rvec                        * gmx_restrict          xx,
 225                      rvec                        * gmx_restrict          ff,
 226                      t_forcerec                  * gmx_restrict          fr,
 227                      t_mdatoms                   * gmx_restrict     mdatoms,
 228                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 229                      t_nrnb                      * gmx_restrict        nrnb)
 230 {
 231     int              i_shift_offset,i_coord_offset,j_coord_offset;
 232     int              j_index_start,j_index_end;
 233     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 234     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 235     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 236     real             *shiftvec,*fshift,*x,*f;
 237     int              vdwioffset0;
 238     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 239     int              vdwjidx0;
 240     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 241     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 242     real             velec,felec,velecsum,facel,crf,krf,krf2;
 243     real             *charge;
 244
 245     x                = xx[0];
 246     f                = ff[0];
 247
 248     nri              = nlist->nri;
 249     iinr             = nlist->iinr;
 250     jindex           = nlist->jindex;
 251     jjnr             = nlist->jjnr;
 252     shiftidx         = nlist->shift;
 253     gid              = nlist->gid;
 254     shiftvec         = fr->shift_vec[0];
 255     fshift           = fr->fshift[0];
 256     facel            = fr->epsfac;
 257     charge           = mdatoms->chargeA;
 258
 259     outeriter        = 0;
 260     inneriter        = 0;
 261
 262     /* Start outer loop over neighborlists */
 263     for(iidx=0; iidx<nri; iidx++)
 264     {
 265         /* Load shift vector for this list */
 266         i_shift_offset   = DIM*shiftidx[iidx];
 267         shX              = shiftvec[i_shift_offset+XX];
 268         shY              = shiftvec[i_shift_offset+YY];
 269         shZ              = shiftvec[i_shift_offset+ZZ];
 270
 271         /* Load limits for loop over neighbors */
 272         j_index_start    = jindex[iidx];
 273         j_index_end      = jindex[iidx+1];
 274
 275         /* Get outer coordinate index */
 276         inr              = iinr[iidx];
 277         i_coord_offset   = DIM*inr;
 278
 279         /* Load i particle coords and add shift vector */
 280         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 281         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 282         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 283
 284         fix0             = 0.0;
 285         fiy0             = 0.0;
 286         fiz0             = 0.0;
 287
 288         /* Load parameters for i particles */
 289         iq0              = facel*charge[inr+0];
 290
 291         /* Start inner kernel loop */
 292         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 293         {
 294             /* Get j neighbor index, and coordinate index */
 295             jnr              = jjnr[jidx];
 296             j_coord_offset   = DIM*jnr;
 297
 298             /* load j atom coordinates */
 299             jx0              = x[j_coord_offset+DIM*0+XX];
 300             jy0              = x[j_coord_offset+DIM*0+YY];
 301             jz0              = x[j_coord_offset+DIM*0+ZZ];
 302
 303             /* Calculate displacement vector */
 304             dx00             = ix0 - jx0;
 305             dy00             = iy0 - jy0;
 306             dz00             = iz0 - jz0;
 307
 308             /* Calculate squared distance and things based on it */
 309             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 310
 311             rinv00           = gmx_invsqrt(rsq00);
 312
 313             rinvsq00         = rinv00*rinv00;
 314
 315             /* Load parameters for j particles */
 316             jq0              = charge[jnr+0];
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             qq00             = iq0*jq0;
 323
 324             /* COULOMB ELECTROSTATICS */
 325             velec            = qq00*rinv00;
 326             felec            = velec*rinvsq00;
 327
 328             fscal            = felec;
 329
 330             /* Calculate temporary vectorial force */
 331             tx               = fscal*dx00;
 332             ty               = fscal*dy00;
 333             tz               = fscal*dz00;
 334
 335             /* Update vectorial force */
 336             fix0            += tx;
 337             fiy0            += ty;
 338             fiz0            += tz;
 339             f[j_coord_offset+DIM*0+XX] -= tx;
 340             f[j_coord_offset+DIM*0+YY] -= ty;
 341             f[j_coord_offset+DIM*0+ZZ] -= tz;
 342
 343             /* Inner loop uses 27 flops */
 344         }
 345         /* End of innermost loop */
 346
 347         tx = ty = tz = 0;
 348         f[i_coord_offset+DIM*0+XX] += fix0;
 349         f[i_coord_offset+DIM*0+YY] += fiy0;
 350         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 351         tx                         += fix0;
 352         ty                         += fiy0;
 353         tz                         += fiz0;
 354         fshift[i_shift_offset+XX]  += tx;
 355         fshift[i_shift_offset+YY]  += ty;
 356         fshift[i_shift_offset+ZZ]  += tz;
 357
 358         /* Increment number of inner iterations */
 359         inneriter                  += j_index_end - j_index_start;
 360
 361         /* Outer loop uses 13 flops */
 362     }
 363
 364     /* Increment number of outer iterations */
 365     outeriter        += nri;
 366
 367     /* Update outer/inner flops */
 368
 369     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27);
 370 }