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 "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_ElecRFCut_VdwNone_GeomP1P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            None
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_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     krf              = fr->ic->k_rf;
  92     krf2             = krf*2.0;
  93     crf              = fr->ic->c_rf;
  94
  95     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  96     rcutoff          = fr->rcoulomb;
  97     rcutoff2         = rcutoff*rcutoff;
  98
  99     outeriter        = 0;
 100     inneriter        = 0;
 101
 102     /* Start outer loop over neighborlists */
 103     for(iidx=0; iidx<nri; iidx++)
 104     {
 105         /* Load shift vector for this list */
 106         i_shift_offset   = DIM*shiftidx[iidx];
 107         shX              = shiftvec[i_shift_offset+XX];
 108         shY              = shiftvec[i_shift_offset+YY];
 109         shZ              = shiftvec[i_shift_offset+ZZ];
 110
 111         /* Load limits for loop over neighbors */
 112         j_index_start    = jindex[iidx];
 113         j_index_end      = jindex[iidx+1];
 114
 115         /* Get outer coordinate index */
 116         inr              = iinr[iidx];
 117         i_coord_offset   = DIM*inr;
 118
 119         /* Load i particle coords and add shift vector */
 120         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 121         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 122         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 123
 124         fix0             = 0.0;
 125         fiy0             = 0.0;
 126         fiz0             = 0.0;
 127
 128         /* Load parameters for i particles */
 129         iq0              = facel*charge[inr+0];
 130
 131         /* Reset potential sums */
 132         velecsum         = 0.0;
 133
 134         /* Start inner kernel loop */
 135         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 136         {
 137             /* Get j neighbor index, and coordinate index */
 138             jnr              = jjnr[jidx];
 139             j_coord_offset   = DIM*jnr;
 140
 141             /* load j atom coordinates */
 142             jx0              = x[j_coord_offset+DIM*0+XX];
 143             jy0              = x[j_coord_offset+DIM*0+YY];
 144             jz0              = x[j_coord_offset+DIM*0+ZZ];
 145
 146             /* Calculate displacement vector */
 147             dx00             = ix0 - jx0;
 148             dy00             = iy0 - jy0;
 149             dz00             = iz0 - jz0;
 150
 151             /* Calculate squared distance and things based on it */
 152             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 153
 154             rinv00           = gmx_invsqrt(rsq00);
 155
 156             rinvsq00         = rinv00*rinv00;
 157
 158             /* Load parameters for j particles */
 159             jq0              = charge[jnr+0];
 160
 161             /**************************
 162              * CALCULATE INTERACTIONS *
 163              **************************/
 164
 165             if (rsq00<rcutoff2)
 166             {
 167
 168             qq00             = iq0*jq0;
 169
 170             /* REACTION-FIELD ELECTROSTATICS */
 171             velec            = qq00*(rinv00+krf*rsq00-crf);
 172             felec            = qq00*(rinv00*rinvsq00-krf2);
 173
 174             /* Update potential sums from outer loop */
 175             velecsum        += velec;
 176
 177             fscal            = felec;
 178
 179             /* Calculate temporary vectorial force */
 180             tx               = fscal*dx00;
 181             ty               = fscal*dy00;
 182             tz               = fscal*dz00;
 183
 184             /* Update vectorial force */
 185             fix0            += tx;
 186             fiy0            += ty;
 187             fiz0            += tz;
 188             f[j_coord_offset+DIM*0+XX] -= tx;
 189             f[j_coord_offset+DIM*0+YY] -= ty;
 190             f[j_coord_offset+DIM*0+ZZ] -= tz;
 191
 192             }
 193
 194             /* Inner loop uses 32 flops */
 195         }
 196         /* End of innermost loop */
 197
 198         tx = ty = tz = 0;
 199         f[i_coord_offset+DIM*0+XX] += fix0;
 200         f[i_coord_offset+DIM*0+YY] += fiy0;
 201         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 202         tx                         += fix0;
 203         ty                         += fiy0;
 204         tz                         += fiz0;
 205         fshift[i_shift_offset+XX]  += tx;
 206         fshift[i_shift_offset+YY]  += ty;
 207         fshift[i_shift_offset+ZZ]  += tz;
 208
 209         ggid                        = gid[iidx];
 210         /* Update potential energies */
 211         kernel_data->energygrp_elec[ggid] += velecsum;
 212
 213         /* Increment number of inner iterations */
 214         inneriter                  += j_index_end - j_index_start;
 215
 216         /* Outer loop uses 14 flops */
 217     }
 218
 219     /* Increment number of outer iterations */
 220     outeriter        += nri;
 221
 222     /* Update outer/inner flops */
 223
 224     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*32);
 225 }
 226 /*
 227  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c
 228  * Electrostatics interaction: ReactionField
 229  * VdW interaction:            None
 230  * Geometry:                   Particle-Particle
 231  * Calculate force/pot:        Force
 232  */
 233 void
 234 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_c
 235                     (t_nblist                    * gmx_restrict       nlist,
 236                      rvec                        * gmx_restrict          xx,
 237                      rvec                        * gmx_restrict          ff,
 238                      t_forcerec                  * gmx_restrict          fr,
 239                      t_mdatoms                   * gmx_restrict     mdatoms,
 240                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 241                      t_nrnb                      * gmx_restrict        nrnb)
 242 {
 243     int              i_shift_offset,i_coord_offset,j_coord_offset;
 244     int              j_index_start,j_index_end;
 245     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 246     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 247     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 248     real             *shiftvec,*fshift,*x,*f;
 249     int              vdwioffset0;
 250     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 251     int              vdwjidx0;
 252     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 253     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 254     real             velec,felec,velecsum,facel,crf,krf,krf2;
 255     real             *charge;
 256
 257     x                = xx[0];
 258     f                = ff[0];
 259
 260     nri              = nlist->nri;
 261     iinr             = nlist->iinr;
 262     jindex           = nlist->jindex;
 263     jjnr             = nlist->jjnr;
 264     shiftidx         = nlist->shift;
 265     gid              = nlist->gid;
 266     shiftvec         = fr->shift_vec[0];
 267     fshift           = fr->fshift[0];
 268     facel            = fr->epsfac;
 269     charge           = mdatoms->chargeA;
 270     krf              = fr->ic->k_rf;
 271     krf2             = krf*2.0;
 272     crf              = fr->ic->c_rf;
 273
 274     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 275     rcutoff          = fr->rcoulomb;
 276     rcutoff2         = rcutoff*rcutoff;
 277
 278     outeriter        = 0;
 279     inneriter        = 0;
 280
 281     /* Start outer loop over neighborlists */
 282     for(iidx=0; iidx<nri; iidx++)
 283     {
 284         /* Load shift vector for this list */
 285         i_shift_offset   = DIM*shiftidx[iidx];
 286         shX              = shiftvec[i_shift_offset+XX];
 287         shY              = shiftvec[i_shift_offset+YY];
 288         shZ              = shiftvec[i_shift_offset+ZZ];
 289
 290         /* Load limits for loop over neighbors */
 291         j_index_start    = jindex[iidx];
 292         j_index_end      = jindex[iidx+1];
 293
 294         /* Get outer coordinate index */
 295         inr              = iinr[iidx];
 296         i_coord_offset   = DIM*inr;
 297
 298         /* Load i particle coords and add shift vector */
 299         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 300         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 301         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 302
 303         fix0             = 0.0;
 304         fiy0             = 0.0;
 305         fiz0             = 0.0;
 306
 307         /* Load parameters for i particles */
 308         iq0              = facel*charge[inr+0];
 309
 310         /* Start inner kernel loop */
 311         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 312         {
 313             /* Get j neighbor index, and coordinate index */
 314             jnr              = jjnr[jidx];
 315             j_coord_offset   = DIM*jnr;
 316
 317             /* load j atom coordinates */
 318             jx0              = x[j_coord_offset+DIM*0+XX];
 319             jy0              = x[j_coord_offset+DIM*0+YY];
 320             jz0              = x[j_coord_offset+DIM*0+ZZ];
 321
 322             /* Calculate displacement vector */
 323             dx00             = ix0 - jx0;
 324             dy00             = iy0 - jy0;
 325             dz00             = iz0 - jz0;
 326
 327             /* Calculate squared distance and things based on it */
 328             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 329
 330             rinv00           = gmx_invsqrt(rsq00);
 331
 332             rinvsq00         = rinv00*rinv00;
 333
 334             /* Load parameters for j particles */
 335             jq0              = charge[jnr+0];
 336
 337             /**************************
 338              * CALCULATE INTERACTIONS *
 339              **************************/
 340
 341             if (rsq00<rcutoff2)
 342             {
 343
 344             qq00             = iq0*jq0;
 345
 346             /* REACTION-FIELD ELECTROSTATICS */
 347             felec            = qq00*(rinv00*rinvsq00-krf2);
 348
 349             fscal            = felec;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = fscal*dx00;
 353             ty               = fscal*dy00;
 354             tz               = fscal*dz00;
 355
 356             /* Update vectorial force */
 357             fix0            += tx;
 358             fiy0            += ty;
 359             fiz0            += tz;
 360             f[j_coord_offset+DIM*0+XX] -= tx;
 361             f[j_coord_offset+DIM*0+YY] -= ty;
 362             f[j_coord_offset+DIM*0+ZZ] -= tz;
 363
 364             }
 365
 366             /* Inner loop uses 27 flops */
 367         }
 368         /* End of innermost loop */
 369
 370         tx = ty = tz = 0;
 371         f[i_coord_offset+DIM*0+XX] += fix0;
 372         f[i_coord_offset+DIM*0+YY] += fiy0;
 373         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 374         tx                         += fix0;
 375         ty                         += fiy0;
 376         tz                         += fiz0;
 377         fshift[i_shift_offset+XX]  += tx;
 378         fshift[i_shift_offset+YY]  += ty;
 379         fshift[i_shift_offset+ZZ]  += tz;
 380
 381         /* Increment number of inner iterations */
 382         inneriter                  += j_index_end - j_index_start;
 383
 384         /* Outer loop uses 13 flops */
 385     }
 386
 387     /* Increment number of outer iterations */
 388     outeriter        += nri;
 389
 390     /* Update outer/inner flops */
 391
 392     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*27);
 393 }