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 "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_ElecCoul_VdwNone_GeomP1P1_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            None
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_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
  94     outeriter        = 0;
  95     inneriter        = 0;
  96
  97     /* Start outer loop over neighborlists */
  98     for(iidx=0; iidx<nri; iidx++)
  99     {
 100         /* Load shift vector for this list */
 101         i_shift_offset   = DIM*shiftidx[iidx];
 102         shX              = shiftvec[i_shift_offset+XX];
 103         shY              = shiftvec[i_shift_offset+YY];
 104         shZ              = shiftvec[i_shift_offset+ZZ];
 105
 106         /* Load limits for loop over neighbors */
 107         j_index_start    = jindex[iidx];
 108         j_index_end      = jindex[iidx+1];
 109
 110         /* Get outer coordinate index */
 111         inr              = iinr[iidx];
 112         i_coord_offset   = DIM*inr;
 113
 114         /* Load i particle coords and add shift vector */
 115         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 116         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 117         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 118
 119         fix0             = 0.0;
 120         fiy0             = 0.0;
 121         fiz0             = 0.0;
 122
 123         /* Load parameters for i particles */
 124         iq0              = facel*charge[inr+0];
 125
 126         /* Reset potential sums */
 127         velecsum         = 0.0;
 128
 129         /* Start inner kernel loop */
 130         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 131         {
 132             /* Get j neighbor index, and coordinate index */
 133             jnr              = jjnr[jidx];
 134             j_coord_offset   = DIM*jnr;
 135
 136             /* load j atom coordinates */
 137             jx0              = x[j_coord_offset+DIM*0+XX];
 138             jy0              = x[j_coord_offset+DIM*0+YY];
 139             jz0              = x[j_coord_offset+DIM*0+ZZ];
 140
 141             /* Calculate displacement vector */
 142             dx00             = ix0 - jx0;
 143             dy00             = iy0 - jy0;
 144             dz00             = iz0 - jz0;
 145
 146             /* Calculate squared distance and things based on it */
 147             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 148
 149             rinv00           = gmx_invsqrt(rsq00);
 150
 151             rinvsq00         = rinv00*rinv00;
 152
 153             /* Load parameters for j particles */
 154             jq0              = charge[jnr+0];
 155
 156             /**************************
 157              * CALCULATE INTERACTIONS *
 158              **************************/
 159
 160             qq00             = iq0*jq0;
 161
 162             /* COULOMB ELECTROSTATICS */
 163             velec            = qq00*rinv00;
 164             felec            = velec*rinvsq00;
 165
 166             /* Update potential sums from outer loop */
 167             velecsum        += velec;
 168
 169             fscal            = felec;
 170
 171             /* Calculate temporary vectorial force */
 172             tx               = fscal*dx00;
 173             ty               = fscal*dy00;
 174             tz               = fscal*dz00;
 175
 176             /* Update vectorial force */
 177             fix0            += tx;
 178             fiy0            += ty;
 179             fiz0            += tz;
 180             f[j_coord_offset+DIM*0+XX] -= tx;
 181             f[j_coord_offset+DIM*0+YY] -= ty;
 182             f[j_coord_offset+DIM*0+ZZ] -= tz;
 183
 184             /* Inner loop uses 28 flops */
 185         }
 186         /* End of innermost loop */
 187
 188         tx = ty = tz = 0;
 189         f[i_coord_offset+DIM*0+XX] += fix0;
 190         f[i_coord_offset+DIM*0+YY] += fiy0;
 191         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 192         tx                         += fix0;
 193         ty                         += fiy0;
 194         tz                         += fiz0;
 195         fshift[i_shift_offset+XX]  += tx;
 196         fshift[i_shift_offset+YY]  += ty;
 197         fshift[i_shift_offset+ZZ]  += tz;
 198
 199         ggid                        = gid[iidx];
 200         /* Update potential energies */
 201         kernel_data->energygrp_elec[ggid] += velecsum;
 202
 203         /* Increment number of inner iterations */
 204         inneriter                  += j_index_end - j_index_start;
 205
 206         /* Outer loop uses 14 flops */
 207     }
 208
 209     /* Increment number of outer iterations */
 210     outeriter        += nri;
 211
 212     /* Update outer/inner flops */
 213
 214     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*28);
 215 }
 216 /*
 217  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_c
 218  * Electrostatics interaction: Coulomb
 219  * VdW interaction:            None
 220  * Geometry:                   Particle-Particle
 221  * Calculate force/pot:        Force
 222  */
 223 void
 224 nb_kernel_ElecCoul_VdwNone_GeomP1P1_F_c
 225                     (t_nblist                    * gmx_restrict       nlist,
 226                      rvec                        * gmx_restrict          xx,
 227                      rvec                        * gmx_restrict          ff,
 228                      t_forcerec                  * gmx_restrict          fr,
 229                      t_mdatoms                   * gmx_restrict     mdatoms,
 230                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 231                      t_nrnb                      * gmx_restrict        nrnb)
 232 {
 233     int              i_shift_offset,i_coord_offset,j_coord_offset;
 234     int              j_index_start,j_index_end;
 235     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 236     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 237     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 238     real             *shiftvec,*fshift,*x,*f;
 239     int              vdwioffset0;
 240     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 241     int              vdwjidx0;
 242     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 243     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 244     real             velec,felec,velecsum,facel,crf,krf,krf2;
 245     real             *charge;
 246
 247     x                = xx[0];
 248     f                = ff[0];
 249
 250     nri              = nlist->nri;
 251     iinr             = nlist->iinr;
 252     jindex           = nlist->jindex;
 253     jjnr             = nlist->jjnr;
 254     shiftidx         = nlist->shift;
 255     gid              = nlist->gid;
 256     shiftvec         = fr->shift_vec[0];
 257     fshift           = fr->fshift[0];
 258     facel            = fr->epsfac;
 259     charge           = mdatoms->chargeA;
 260
 261     outeriter        = 0;
 262     inneriter        = 0;
 263
 264     /* Start outer loop over neighborlists */
 265     for(iidx=0; iidx<nri; iidx++)
 266     {
 267         /* Load shift vector for this list */
 268         i_shift_offset   = DIM*shiftidx[iidx];
 269         shX              = shiftvec[i_shift_offset+XX];
 270         shY              = shiftvec[i_shift_offset+YY];
 271         shZ              = shiftvec[i_shift_offset+ZZ];
 272
 273         /* Load limits for loop over neighbors */
 274         j_index_start    = jindex[iidx];
 275         j_index_end      = jindex[iidx+1];
 276
 277         /* Get outer coordinate index */
 278         inr              = iinr[iidx];
 279         i_coord_offset   = DIM*inr;
 280
 281         /* Load i particle coords and add shift vector */
 282         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 283         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 284         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 285
 286         fix0             = 0.0;
 287         fiy0             = 0.0;
 288         fiz0             = 0.0;
 289
 290         /* Load parameters for i particles */
 291         iq0              = facel*charge[inr+0];
 292
 293         /* Start inner kernel loop */
 294         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 295         {
 296             /* Get j neighbor index, and coordinate index */
 297             jnr              = jjnr[jidx];
 298             j_coord_offset   = DIM*jnr;
 299
 300             /* load j atom coordinates */
 301             jx0              = x[j_coord_offset+DIM*0+XX];
 302             jy0              = x[j_coord_offset+DIM*0+YY];
 303             jz0              = x[j_coord_offset+DIM*0+ZZ];
 304
 305             /* Calculate displacement vector */
 306             dx00             = ix0 - jx0;
 307             dy00             = iy0 - jy0;
 308             dz00             = iz0 - jz0;
 309
 310             /* Calculate squared distance and things based on it */
 311             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 312
 313             rinv00           = gmx_invsqrt(rsq00);
 314
 315             rinvsq00         = rinv00*rinv00;
 316
 317             /* Load parameters for j particles */
 318             jq0              = charge[jnr+0];
 319
 320             /**************************
 321              * CALCULATE INTERACTIONS *
 322              **************************/
 323
 324             qq00             = iq0*jq0;
 325
 326             /* COULOMB ELECTROSTATICS */
 327             velec            = qq00*rinv00;
 328             felec            = velec*rinvsq00;
 329
 330             fscal            = felec;
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = fscal*dx00;
 334             ty               = fscal*dy00;
 335             tz               = fscal*dz00;
 336
 337             /* Update vectorial force */
 338             fix0            += tx;
 339             fiy0            += ty;
 340             fiz0            += tz;
 341             f[j_coord_offset+DIM*0+XX] -= tx;
 342             f[j_coord_offset+DIM*0+YY] -= ty;
 343             f[j_coord_offset+DIM*0+ZZ] -= tz;
 344
 345             /* Inner loop uses 27 flops */
 346         }
 347         /* End of innermost loop */
 348
 349         tx = ty = tz = 0;
 350         f[i_coord_offset+DIM*0+XX] += fix0;
 351         f[i_coord_offset+DIM*0+YY] += fiy0;
 352         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 353         tx                         += fix0;
 354         ty                         += fiy0;
 355         tz                         += fiz0;
 356         fshift[i_shift_offset+XX]  += tx;
 357         fshift[i_shift_offset+YY]  += ty;
 358         fshift[i_shift_offset+ZZ]  += tz;
 359
 360         /* Increment number of inner iterations */
 361         inneriter                  += j_index_end - j_index_start;
 362
 363         /* Outer loop uses 13 flops */
 364     }
 365
 366     /* Increment number of outer iterations */
 367     outeriter        += nri;
 368
 369     /* Update outer/inner flops */
 370
 371     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27);
 372 }