src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_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,
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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_ElecCoul_VdwBham_GeomP1P1_VF_c
  49  * Electrostatics interaction: Coulomb
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecCoul_VdwBham_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     int              nvdwtype;
  78     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  79     int              *vdwtype;
  80     real             *vdwparam;
  81
  82     x                = xx[0];
  83     f                = ff[0];
  84
  85     nri              = nlist->nri;
  86     iinr             = nlist->iinr;
  87     jindex           = nlist->jindex;
  88     jjnr             = nlist->jjnr;
  89     shiftidx         = nlist->shift;
  90     gid              = nlist->gid;
  91     shiftvec         = fr->shift_vec[0];
  92     fshift           = fr->fshift[0];
  93     facel            = fr->epsfac;
  94     charge           = mdatoms->chargeA;
  95     nvdwtype         = fr->ntype;
  96     vdwparam         = fr->nbfp;
  97     vdwtype          = mdatoms->typeA;
  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         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 131
 132         /* Reset potential sums */
 133         velecsum         = 0.0;
 134         vvdwsum          = 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             vdwjidx0         = 3*vdwtype[jnr+0];
 163
 164             /**************************
 165              * CALCULATE INTERACTIONS *
 166              **************************/
 167
 168             r00              = rsq00*rinv00;
 169
 170             qq00             = iq0*jq0;
 171             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 172             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 173             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 174
 175             /* COULOMB ELECTROSTATICS */
 176             velec            = qq00*rinv00;
 177             felec            = velec*rinvsq00;
 178
 179             /* BUCKINGHAM DISPERSION/REPULSION */
 180             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 181             vvdw6            = c6_00*rinvsix;
 182             br               = cexp2_00*r00;
 183             vvdwexp          = cexp1_00*exp(-br);
 184             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 185             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 186
 187             /* Update potential sums from outer loop */
 188             velecsum        += velec;
 189             vvdwsum         += vvdw;
 190
 191             fscal            = felec+fvdw;
 192
 193             /* Calculate temporary vectorial force */
 194             tx               = fscal*dx00;
 195             ty               = fscal*dy00;
 196             tz               = fscal*dz00;
 197
 198             /* Update vectorial force */
 199             fix0            += tx;
 200             fiy0            += ty;
 201             fiz0            += tz;
 202             f[j_coord_offset+DIM*0+XX] -= tx;
 203             f[j_coord_offset+DIM*0+YY] -= ty;
 204             f[j_coord_offset+DIM*0+ZZ] -= tz;
 205
 206             /* Inner loop uses 67 flops */
 207         }
 208         /* End of innermost loop */
 209
 210         tx = ty = tz = 0;
 211         f[i_coord_offset+DIM*0+XX] += fix0;
 212         f[i_coord_offset+DIM*0+YY] += fiy0;
 213         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 214         tx                         += fix0;
 215         ty                         += fiy0;
 216         tz                         += fiz0;
 217         fshift[i_shift_offset+XX]  += tx;
 218         fshift[i_shift_offset+YY]  += ty;
 219         fshift[i_shift_offset+ZZ]  += tz;
 220
 221         ggid                        = gid[iidx];
 222         /* Update potential energies */
 223         kernel_data->energygrp_elec[ggid] += velecsum;
 224         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 225
 226         /* Increment number of inner iterations */
 227         inneriter                  += j_index_end - j_index_start;
 228
 229         /* Outer loop uses 15 flops */
 230     }
 231
 232     /* Increment number of outer iterations */
 233     outeriter        += nri;
 234
 235     /* Update outer/inner flops */
 236
 237     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*67);
 238 }
 239 /*
 240  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
 241  * Electrostatics interaction: Coulomb
 242  * VdW interaction:            Buckingham
 243  * Geometry:                   Particle-Particle
 244  * Calculate force/pot:        Force
 245  */
 246 void
 247 nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
 248                     (t_nblist                    * gmx_restrict       nlist,
 249                      rvec                        * gmx_restrict          xx,
 250                      rvec                        * gmx_restrict          ff,
 251                      t_forcerec                  * gmx_restrict          fr,
 252                      t_mdatoms                   * gmx_restrict     mdatoms,
 253                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 254                      t_nrnb                      * gmx_restrict        nrnb)
 255 {
 256     int              i_shift_offset,i_coord_offset,j_coord_offset;
 257     int              j_index_start,j_index_end;
 258     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 259     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 260     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 261     real             *shiftvec,*fshift,*x,*f;
 262     int              vdwioffset0;
 263     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 264     int              vdwjidx0;
 265     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 266     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 267     real             velec,felec,velecsum,facel,crf,krf,krf2;
 268     real             *charge;
 269     int              nvdwtype;
 270     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 271     int              *vdwtype;
 272     real             *vdwparam;
 273
 274     x                = xx[0];
 275     f                = ff[0];
 276
 277     nri              = nlist->nri;
 278     iinr             = nlist->iinr;
 279     jindex           = nlist->jindex;
 280     jjnr             = nlist->jjnr;
 281     shiftidx         = nlist->shift;
 282     gid              = nlist->gid;
 283     shiftvec         = fr->shift_vec[0];
 284     fshift           = fr->fshift[0];
 285     facel            = fr->epsfac;
 286     charge           = mdatoms->chargeA;
 287     nvdwtype         = fr->ntype;
 288     vdwparam         = fr->nbfp;
 289     vdwtype          = mdatoms->typeA;
 290
 291     outeriter        = 0;
 292     inneriter        = 0;
 293
 294     /* Start outer loop over neighborlists */
 295     for(iidx=0; iidx<nri; iidx++)
 296     {
 297         /* Load shift vector for this list */
 298         i_shift_offset   = DIM*shiftidx[iidx];
 299         shX              = shiftvec[i_shift_offset+XX];
 300         shY              = shiftvec[i_shift_offset+YY];
 301         shZ              = shiftvec[i_shift_offset+ZZ];
 302
 303         /* Load limits for loop over neighbors */
 304         j_index_start    = jindex[iidx];
 305         j_index_end      = jindex[iidx+1];
 306
 307         /* Get outer coordinate index */
 308         inr              = iinr[iidx];
 309         i_coord_offset   = DIM*inr;
 310
 311         /* Load i particle coords and add shift vector */
 312         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 313         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 314         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 315
 316         fix0             = 0.0;
 317         fiy0             = 0.0;
 318         fiz0             = 0.0;
 319
 320         /* Load parameters for i particles */
 321         iq0              = facel*charge[inr+0];
 322         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 323
 324         /* Start inner kernel loop */
 325         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 326         {
 327             /* Get j neighbor index, and coordinate index */
 328             jnr              = jjnr[jidx];
 329             j_coord_offset   = DIM*jnr;
 330
 331             /* load j atom coordinates */
 332             jx0              = x[j_coord_offset+DIM*0+XX];
 333             jy0              = x[j_coord_offset+DIM*0+YY];
 334             jz0              = x[j_coord_offset+DIM*0+ZZ];
 335
 336             /* Calculate displacement vector */
 337             dx00             = ix0 - jx0;
 338             dy00             = iy0 - jy0;
 339             dz00             = iz0 - jz0;
 340
 341             /* Calculate squared distance and things based on it */
 342             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 343
 344             rinv00           = gmx_invsqrt(rsq00);
 345
 346             rinvsq00         = rinv00*rinv00;
 347
 348             /* Load parameters for j particles */
 349             jq0              = charge[jnr+0];
 350             vdwjidx0         = 3*vdwtype[jnr+0];
 351
 352             /**************************
 353              * CALCULATE INTERACTIONS *
 354              **************************/
 355
 356             r00              = rsq00*rinv00;
 357
 358             qq00             = iq0*jq0;
 359             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 360             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 361             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 362
 363             /* COULOMB ELECTROSTATICS */
 364             velec            = qq00*rinv00;
 365             felec            = velec*rinvsq00;
 366
 367             /* BUCKINGHAM DISPERSION/REPULSION */
 368             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 369             vvdw6            = c6_00*rinvsix;
 370             br               = cexp2_00*r00;
 371             vvdwexp          = cexp1_00*exp(-br);
 372             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 373
 374             fscal            = felec+fvdw;
 375
 376             /* Calculate temporary vectorial force */
 377             tx               = fscal*dx00;
 378             ty               = fscal*dy00;
 379             tz               = fscal*dz00;
 380
 381             /* Update vectorial force */
 382             fix0            += tx;
 383             fiy0            += ty;
 384             fiz0            += tz;
 385             f[j_coord_offset+DIM*0+XX] -= tx;
 386             f[j_coord_offset+DIM*0+YY] -= ty;
 387             f[j_coord_offset+DIM*0+ZZ] -= tz;
 388
 389             /* Inner loop uses 63 flops */
 390         }
 391         /* End of innermost loop */
 392
 393         tx = ty = tz = 0;
 394         f[i_coord_offset+DIM*0+XX] += fix0;
 395         f[i_coord_offset+DIM*0+YY] += fiy0;
 396         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 397         tx                         += fix0;
 398         ty                         += fiy0;
 399         tz                         += fiz0;
 400         fshift[i_shift_offset+XX]  += tx;
 401         fshift[i_shift_offset+YY]  += ty;
 402         fshift[i_shift_offset+ZZ]  += tz;
 403
 404         /* Increment number of inner iterations */
 405         inneriter                  += j_index_end - j_index_start;
 406
 407         /* Outer loop uses 13 flops */
 408     }
 409
 410     /* Increment number of outer iterations */
 411     outeriter        += nri;
 412
 413     /* Update outer/inner flops */
 414
 415     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);
 416 }