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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  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_ElecRF_VdwBham_GeomP1P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwBham_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     int              nvdwtype;
  80     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83
  84     x                = xx[0];
  85     f                = ff[0];
  86
  87     nri              = nlist->nri;
  88     iinr             = nlist->iinr;
  89     jindex           = nlist->jindex;
  90     jjnr             = nlist->jjnr;
  91     shiftidx         = nlist->shift;
  92     gid              = nlist->gid;
  93     shiftvec         = fr->shift_vec[0];
  94     fshift           = fr->fshift[0];
  95     facel            = fr->epsfac;
  96     charge           = mdatoms->chargeA;
  97     krf              = fr->ic->k_rf;
  98     krf2             = krf*2.0;
  99     crf              = fr->ic->c_rf;
 100     nvdwtype         = fr->ntype;
 101     vdwparam         = fr->nbfp;
 102     vdwtype          = mdatoms->typeA;
 103
 104     outeriter        = 0;
 105     inneriter        = 0;
 106
 107     /* Start outer loop over neighborlists */
 108     for(iidx=0; iidx<nri; iidx++)
 109     {
 110         /* Load shift vector for this list */
 111         i_shift_offset   = DIM*shiftidx[iidx];
 112         shX              = shiftvec[i_shift_offset+XX];
 113         shY              = shiftvec[i_shift_offset+YY];
 114         shZ              = shiftvec[i_shift_offset+ZZ];
 115
 116         /* Load limits for loop over neighbors */
 117         j_index_start    = jindex[iidx];
 118         j_index_end      = jindex[iidx+1];
 119
 120         /* Get outer coordinate index */
 121         inr              = iinr[iidx];
 122         i_coord_offset   = DIM*inr;
 123
 124         /* Load i particle coords and add shift vector */
 125         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 126         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 127         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 128
 129         fix0             = 0.0;
 130         fiy0             = 0.0;
 131         fiz0             = 0.0;
 132
 133         /* Load parameters for i particles */
 134         iq0              = facel*charge[inr+0];
 135         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 136
 137         /* Reset potential sums */
 138         velecsum         = 0.0;
 139         vvdwsum          = 0.0;
 140
 141         /* Start inner kernel loop */
 142         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 143         {
 144             /* Get j neighbor index, and coordinate index */
 145             jnr              = jjnr[jidx];
 146             j_coord_offset   = DIM*jnr;
 147
 148             /* load j atom coordinates */
 149             jx0              = x[j_coord_offset+DIM*0+XX];
 150             jy0              = x[j_coord_offset+DIM*0+YY];
 151             jz0              = x[j_coord_offset+DIM*0+ZZ];
 152
 153             /* Calculate displacement vector */
 154             dx00             = ix0 - jx0;
 155             dy00             = iy0 - jy0;
 156             dz00             = iz0 - jz0;
 157
 158             /* Calculate squared distance and things based on it */
 159             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 160
 161             rinv00           = gmx_invsqrt(rsq00);
 162
 163             rinvsq00         = rinv00*rinv00;
 164
 165             /* Load parameters for j particles */
 166             jq0              = charge[jnr+0];
 167             vdwjidx0         = 3*vdwtype[jnr+0];
 168
 169             /**************************
 170              * CALCULATE INTERACTIONS *
 171              **************************/
 172
 173             r00              = rsq00*rinv00;
 174
 175             qq00             = iq0*jq0;
 176             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 177             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 178             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 179
 180             /* REACTION-FIELD ELECTROSTATICS */
 181             velec            = qq00*(rinv00+krf*rsq00-crf);
 182             felec            = qq00*(rinv00*rinvsq00-krf2);
 183
 184             /* BUCKINGHAM DISPERSION/REPULSION */
 185             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 186             vvdw6            = c6_00*rinvsix;
 187             br               = cexp2_00*r00;
 188             vvdwexp          = cexp1_00*exp(-br);
 189             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 190             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 191
 192             /* Update potential sums from outer loop */
 193             velecsum        += velec;
 194             vvdwsum         += vvdw;
 195
 196             fscal            = felec+fvdw;
 197
 198             /* Calculate temporary vectorial force */
 199             tx               = fscal*dx00;
 200             ty               = fscal*dy00;
 201             tz               = fscal*dz00;
 202
 203             /* Update vectorial force */
 204             fix0            += tx;
 205             fiy0            += ty;
 206             fiz0            += tz;
 207             f[j_coord_offset+DIM*0+XX] -= tx;
 208             f[j_coord_offset+DIM*0+YY] -= ty;
 209             f[j_coord_offset+DIM*0+ZZ] -= tz;
 210
 211             /* Inner loop uses 71 flops */
 212         }
 213         /* End of innermost loop */
 214
 215         tx = ty = tz = 0;
 216         f[i_coord_offset+DIM*0+XX] += fix0;
 217         f[i_coord_offset+DIM*0+YY] += fiy0;
 218         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 219         tx                         += fix0;
 220         ty                         += fiy0;
 221         tz                         += fiz0;
 222         fshift[i_shift_offset+XX]  += tx;
 223         fshift[i_shift_offset+YY]  += ty;
 224         fshift[i_shift_offset+ZZ]  += tz;
 225
 226         ggid                        = gid[iidx];
 227         /* Update potential energies */
 228         kernel_data->energygrp_elec[ggid] += velecsum;
 229         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 230
 231         /* Increment number of inner iterations */
 232         inneriter                  += j_index_end - j_index_start;
 233
 234         /* Outer loop uses 15 flops */
 235     }
 236
 237     /* Increment number of outer iterations */
 238     outeriter        += nri;
 239
 240     /* Update outer/inner flops */
 241
 242     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*71);
 243 }
 244 /*
 245  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
 246  * Electrostatics interaction: ReactionField
 247  * VdW interaction:            Buckingham
 248  * Geometry:                   Particle-Particle
 249  * Calculate force/pot:        Force
 250  */
 251 void
 252 nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
 253                     (t_nblist                    * gmx_restrict       nlist,
 254                      rvec                        * gmx_restrict          xx,
 255                      rvec                        * gmx_restrict          ff,
 256                      t_forcerec                  * gmx_restrict          fr,
 257                      t_mdatoms                   * gmx_restrict     mdatoms,
 258                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 259                      t_nrnb                      * gmx_restrict        nrnb)
 260 {
 261     int              i_shift_offset,i_coord_offset,j_coord_offset;
 262     int              j_index_start,j_index_end;
 263     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 264     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 265     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 266     real             *shiftvec,*fshift,*x,*f;
 267     int              vdwioffset0;
 268     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 269     int              vdwjidx0;
 270     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 271     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 272     real             velec,felec,velecsum,facel,crf,krf,krf2;
 273     real             *charge;
 274     int              nvdwtype;
 275     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 276     int              *vdwtype;
 277     real             *vdwparam;
 278
 279     x                = xx[0];
 280     f                = ff[0];
 281
 282     nri              = nlist->nri;
 283     iinr             = nlist->iinr;
 284     jindex           = nlist->jindex;
 285     jjnr             = nlist->jjnr;
 286     shiftidx         = nlist->shift;
 287     gid              = nlist->gid;
 288     shiftvec         = fr->shift_vec[0];
 289     fshift           = fr->fshift[0];
 290     facel            = fr->epsfac;
 291     charge           = mdatoms->chargeA;
 292     krf              = fr->ic->k_rf;
 293     krf2             = krf*2.0;
 294     crf              = fr->ic->c_rf;
 295     nvdwtype         = fr->ntype;
 296     vdwparam         = fr->nbfp;
 297     vdwtype          = mdatoms->typeA;
 298
 299     outeriter        = 0;
 300     inneriter        = 0;
 301
 302     /* Start outer loop over neighborlists */
 303     for(iidx=0; iidx<nri; iidx++)
 304     {
 305         /* Load shift vector for this list */
 306         i_shift_offset   = DIM*shiftidx[iidx];
 307         shX              = shiftvec[i_shift_offset+XX];
 308         shY              = shiftvec[i_shift_offset+YY];
 309         shZ              = shiftvec[i_shift_offset+ZZ];
 310
 311         /* Load limits for loop over neighbors */
 312         j_index_start    = jindex[iidx];
 313         j_index_end      = jindex[iidx+1];
 314
 315         /* Get outer coordinate index */
 316         inr              = iinr[iidx];
 317         i_coord_offset   = DIM*inr;
 318
 319         /* Load i particle coords and add shift vector */
 320         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 321         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 322         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 323
 324         fix0             = 0.0;
 325         fiy0             = 0.0;
 326         fiz0             = 0.0;
 327
 328         /* Load parameters for i particles */
 329         iq0              = facel*charge[inr+0];
 330         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 331
 332         /* Start inner kernel loop */
 333         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 334         {
 335             /* Get j neighbor index, and coordinate index */
 336             jnr              = jjnr[jidx];
 337             j_coord_offset   = DIM*jnr;
 338
 339             /* load j atom coordinates */
 340             jx0              = x[j_coord_offset+DIM*0+XX];
 341             jy0              = x[j_coord_offset+DIM*0+YY];
 342             jz0              = x[j_coord_offset+DIM*0+ZZ];
 343
 344             /* Calculate displacement vector */
 345             dx00             = ix0 - jx0;
 346             dy00             = iy0 - jy0;
 347             dz00             = iz0 - jz0;
 348
 349             /* Calculate squared distance and things based on it */
 350             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 351
 352             rinv00           = gmx_invsqrt(rsq00);
 353
 354             rinvsq00         = rinv00*rinv00;
 355
 356             /* Load parameters for j particles */
 357             jq0              = charge[jnr+0];
 358             vdwjidx0         = 3*vdwtype[jnr+0];
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             r00              = rsq00*rinv00;
 365
 366             qq00             = iq0*jq0;
 367             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 368             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 369             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 370
 371             /* REACTION-FIELD ELECTROSTATICS */
 372             felec            = qq00*(rinv00*rinvsq00-krf2);
 373
 374             /* BUCKINGHAM DISPERSION/REPULSION */
 375             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 376             vvdw6            = c6_00*rinvsix;
 377             br               = cexp2_00*r00;
 378             vvdwexp          = cexp1_00*exp(-br);
 379             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 380
 381             fscal            = felec+fvdw;
 382
 383             /* Calculate temporary vectorial force */
 384             tx               = fscal*dx00;
 385             ty               = fscal*dy00;
 386             tz               = fscal*dz00;
 387
 388             /* Update vectorial force */
 389             fix0            += tx;
 390             fiy0            += ty;
 391             fiz0            += tz;
 392             f[j_coord_offset+DIM*0+XX] -= tx;
 393             f[j_coord_offset+DIM*0+YY] -= ty;
 394             f[j_coord_offset+DIM*0+ZZ] -= tz;
 395
 396             /* Inner loop uses 63 flops */
 397         }
 398         /* End of innermost loop */
 399
 400         tx = ty = tz = 0;
 401         f[i_coord_offset+DIM*0+XX] += fix0;
 402         f[i_coord_offset+DIM*0+YY] += fiy0;
 403         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 404         tx                         += fix0;
 405         ty                         += fiy0;
 406         tz                         += fiz0;
 407         fshift[i_shift_offset+XX]  += tx;
 408         fshift[i_shift_offset+YY]  += ty;
 409         fshift[i_shift_offset+ZZ]  += tz;
 410
 411         /* Increment number of inner iterations */
 412         inneriter                  += j_index_end - j_index_start;
 413
 414         /* Outer loop uses 13 flops */
 415     }
 416
 417     /* Increment number of outer iterations */
 418     outeriter        += nri;
 419
 420     /* Update outer/inner flops */
 421
 422     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);
 423 }