src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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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  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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomP1P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_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     krf              = fr->ic->k_rf;
  96     krf2             = krf*2.0;
  97     crf              = fr->ic->c_rf;
  98     nvdwtype         = fr->ntype;
  99     vdwparam         = fr->nbfp;
 100     vdwtype          = mdatoms->typeA;
 101
 102     outeriter        = 0;
 103     inneriter        = 0;
 104
 105     /* Start outer loop over neighborlists */
 106     for(iidx=0; iidx<nri; iidx++)
 107     {
 108         /* Load shift vector for this list */
 109         i_shift_offset   = DIM*shiftidx[iidx];
 110         shX              = shiftvec[i_shift_offset+XX];
 111         shY              = shiftvec[i_shift_offset+YY];
 112         shZ              = shiftvec[i_shift_offset+ZZ];
 113
 114         /* Load limits for loop over neighbors */
 115         j_index_start    = jindex[iidx];
 116         j_index_end      = jindex[iidx+1];
 117
 118         /* Get outer coordinate index */
 119         inr              = iinr[iidx];
 120         i_coord_offset   = DIM*inr;
 121
 122         /* Load i particle coords and add shift vector */
 123         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 124         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 125         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 126
 127         fix0             = 0.0;
 128         fiy0             = 0.0;
 129         fiz0             = 0.0;
 130
 131         /* Load parameters for i particles */
 132         iq0              = facel*charge[inr+0];
 133         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 134
 135         /* Reset potential sums */
 136         velecsum         = 0.0;
 137         vvdwsum          = 0.0;
 138
 139         /* Start inner kernel loop */
 140         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 141         {
 142             /* Get j neighbor index, and coordinate index */
 143             jnr              = jjnr[jidx];
 144             j_coord_offset   = DIM*jnr;
 145
 146             /* load j atom coordinates */
 147             jx0              = x[j_coord_offset+DIM*0+XX];
 148             jy0              = x[j_coord_offset+DIM*0+YY];
 149             jz0              = x[j_coord_offset+DIM*0+ZZ];
 150
 151             /* Calculate displacement vector */
 152             dx00             = ix0 - jx0;
 153             dy00             = iy0 - jy0;
 154             dz00             = iz0 - jz0;
 155
 156             /* Calculate squared distance and things based on it */
 157             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 158
 159             rinv00           = gmx_invsqrt(rsq00);
 160
 161             rinvsq00         = rinv00*rinv00;
 162
 163             /* Load parameters for j particles */
 164             jq0              = charge[jnr+0];
 165             vdwjidx0         = 3*vdwtype[jnr+0];
 166
 167             /**************************
 168              * CALCULATE INTERACTIONS *
 169              **************************/
 170
 171             r00              = rsq00*rinv00;
 172
 173             qq00             = iq0*jq0;
 174             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 175             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 176             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 177
 178             /* REACTION-FIELD ELECTROSTATICS */
 179             velec            = qq00*(rinv00+krf*rsq00-crf);
 180             felec            = qq00*(rinv00*rinvsq00-krf2);
 181
 182             /* BUCKINGHAM DISPERSION/REPULSION */
 183             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 184             vvdw6            = c6_00*rinvsix;
 185             br               = cexp2_00*r00;
 186             vvdwexp          = cexp1_00*exp(-br);
 187             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 188             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 189
 190             /* Update potential sums from outer loop */
 191             velecsum        += velec;
 192             vvdwsum         += vvdw;
 193
 194             fscal            = felec+fvdw;
 195
 196             /* Calculate temporary vectorial force */
 197             tx               = fscal*dx00;
 198             ty               = fscal*dy00;
 199             tz               = fscal*dz00;
 200
 201             /* Update vectorial force */
 202             fix0            += tx;
 203             fiy0            += ty;
 204             fiz0            += tz;
 205             f[j_coord_offset+DIM*0+XX] -= tx;
 206             f[j_coord_offset+DIM*0+YY] -= ty;
 207             f[j_coord_offset+DIM*0+ZZ] -= tz;
 208
 209             /* Inner loop uses 71 flops */
 210         }
 211         /* End of innermost loop */
 212
 213         tx = ty = tz = 0;
 214         f[i_coord_offset+DIM*0+XX] += fix0;
 215         f[i_coord_offset+DIM*0+YY] += fiy0;
 216         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 217         tx                         += fix0;
 218         ty                         += fiy0;
 219         tz                         += fiz0;
 220         fshift[i_shift_offset+XX]  += tx;
 221         fshift[i_shift_offset+YY]  += ty;
 222         fshift[i_shift_offset+ZZ]  += tz;
 223
 224         ggid                        = gid[iidx];
 225         /* Update potential energies */
 226         kernel_data->energygrp_elec[ggid] += velecsum;
 227         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 228
 229         /* Increment number of inner iterations */
 230         inneriter                  += j_index_end - j_index_start;
 231
 232         /* Outer loop uses 15 flops */
 233     }
 234
 235     /* Increment number of outer iterations */
 236     outeriter        += nri;
 237
 238     /* Update outer/inner flops */
 239
 240     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*71);
 241 }
 242 /*
 243  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
 244  * Electrostatics interaction: ReactionField
 245  * VdW interaction:            Buckingham
 246  * Geometry:                   Particle-Particle
 247  * Calculate force/pot:        Force
 248  */
 249 void
 250 nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
 251                     (t_nblist                    * gmx_restrict       nlist,
 252                      rvec                        * gmx_restrict          xx,
 253                      rvec                        * gmx_restrict          ff,
 254                      t_forcerec                  * gmx_restrict          fr,
 255                      t_mdatoms                   * gmx_restrict     mdatoms,
 256                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 257                      t_nrnb                      * gmx_restrict        nrnb)
 258 {
 259     int              i_shift_offset,i_coord_offset,j_coord_offset;
 260     int              j_index_start,j_index_end;
 261     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 262     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 263     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 264     real             *shiftvec,*fshift,*x,*f;
 265     int              vdwioffset0;
 266     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 267     int              vdwjidx0;
 268     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 269     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 270     real             velec,felec,velecsum,facel,crf,krf,krf2;
 271     real             *charge;
 272     int              nvdwtype;
 273     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 274     int              *vdwtype;
 275     real             *vdwparam;
 276
 277     x                = xx[0];
 278     f                = ff[0];
 279
 280     nri              = nlist->nri;
 281     iinr             = nlist->iinr;
 282     jindex           = nlist->jindex;
 283     jjnr             = nlist->jjnr;
 284     shiftidx         = nlist->shift;
 285     gid              = nlist->gid;
 286     shiftvec         = fr->shift_vec[0];
 287     fshift           = fr->fshift[0];
 288     facel            = fr->epsfac;
 289     charge           = mdatoms->chargeA;
 290     krf              = fr->ic->k_rf;
 291     krf2             = krf*2.0;
 292     crf              = fr->ic->c_rf;
 293     nvdwtype         = fr->ntype;
 294     vdwparam         = fr->nbfp;
 295     vdwtype          = mdatoms->typeA;
 296
 297     outeriter        = 0;
 298     inneriter        = 0;
 299
 300     /* Start outer loop over neighborlists */
 301     for(iidx=0; iidx<nri; iidx++)
 302     {
 303         /* Load shift vector for this list */
 304         i_shift_offset   = DIM*shiftidx[iidx];
 305         shX              = shiftvec[i_shift_offset+XX];
 306         shY              = shiftvec[i_shift_offset+YY];
 307         shZ              = shiftvec[i_shift_offset+ZZ];
 308
 309         /* Load limits for loop over neighbors */
 310         j_index_start    = jindex[iidx];
 311         j_index_end      = jindex[iidx+1];
 312
 313         /* Get outer coordinate index */
 314         inr              = iinr[iidx];
 315         i_coord_offset   = DIM*inr;
 316
 317         /* Load i particle coords and add shift vector */
 318         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 319         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 320         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 321
 322         fix0             = 0.0;
 323         fiy0             = 0.0;
 324         fiz0             = 0.0;
 325
 326         /* Load parameters for i particles */
 327         iq0              = facel*charge[inr+0];
 328         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 329
 330         /* Start inner kernel loop */
 331         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 332         {
 333             /* Get j neighbor index, and coordinate index */
 334             jnr              = jjnr[jidx];
 335             j_coord_offset   = DIM*jnr;
 336
 337             /* load j atom coordinates */
 338             jx0              = x[j_coord_offset+DIM*0+XX];
 339             jy0              = x[j_coord_offset+DIM*0+YY];
 340             jz0              = x[j_coord_offset+DIM*0+ZZ];
 341
 342             /* Calculate displacement vector */
 343             dx00             = ix0 - jx0;
 344             dy00             = iy0 - jy0;
 345             dz00             = iz0 - jz0;
 346
 347             /* Calculate squared distance and things based on it */
 348             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 349
 350             rinv00           = gmx_invsqrt(rsq00);
 351
 352             rinvsq00         = rinv00*rinv00;
 353
 354             /* Load parameters for j particles */
 355             jq0              = charge[jnr+0];
 356             vdwjidx0         = 3*vdwtype[jnr+0];
 357
 358             /**************************
 359              * CALCULATE INTERACTIONS *
 360              **************************/
 361
 362             r00              = rsq00*rinv00;
 363
 364             qq00             = iq0*jq0;
 365             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 366             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 367             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 368
 369             /* REACTION-FIELD ELECTROSTATICS */
 370             felec            = qq00*(rinv00*rinvsq00-krf2);
 371
 372             /* BUCKINGHAM DISPERSION/REPULSION */
 373             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 374             vvdw6            = c6_00*rinvsix;
 375             br               = cexp2_00*r00;
 376             vvdwexp          = cexp1_00*exp(-br);
 377             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 378
 379             fscal            = felec+fvdw;
 380
 381             /* Calculate temporary vectorial force */
 382             tx               = fscal*dx00;
 383             ty               = fscal*dy00;
 384             tz               = fscal*dz00;
 385
 386             /* Update vectorial force */
 387             fix0            += tx;
 388             fiy0            += ty;
 389             fiz0            += tz;
 390             f[j_coord_offset+DIM*0+XX] -= tx;
 391             f[j_coord_offset+DIM*0+YY] -= ty;
 392             f[j_coord_offset+DIM*0+ZZ] -= tz;
 393
 394             /* Inner loop uses 63 flops */
 395         }
 396         /* End of innermost loop */
 397
 398         tx = ty = tz = 0;
 399         f[i_coord_offset+DIM*0+XX] += fix0;
 400         f[i_coord_offset+DIM*0+YY] += fiy0;
 401         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 402         tx                         += fix0;
 403         ty                         += fiy0;
 404         tz                         += fiz0;
 405         fshift[i_shift_offset+XX]  += tx;
 406         fshift[i_shift_offset+YY]  += ty;
 407         fshift[i_shift_offset+ZZ]  += tz;
 408
 409         /* Increment number of inner iterations */
 410         inneriter                  += j_index_end - j_index_start;
 411
 412         /* Outer loop uses 13 flops */
 413     }
 414
 415     /* Increment number of outer iterations */
 416     outeriter        += nri;
 417
 418     /* Update outer/inner flops */
 419
 420     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);
 421 }