src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwBham_GeomP1P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomP1P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwBham_GeomP1P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwjidx0;
  59     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  60     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  61     real             velec,felec,velecsum,facel,crf,krf,krf2;
  62     real             *charge;
  63     int              nvdwtype;
  64     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  65     int              *vdwtype;
  66     real             *vdwparam;
  67
  68     x                = xx[0];
  69     f                = ff[0];
  70
  71     nri              = nlist->nri;
  72     iinr             = nlist->iinr;
  73     jindex           = nlist->jindex;
  74     jjnr             = nlist->jjnr;
  75     shiftidx         = nlist->shift;
  76     gid              = nlist->gid;
  77     shiftvec         = fr->shift_vec[0];
  78     fshift           = fr->fshift[0];
  79     facel            = fr->epsfac;
  80     charge           = mdatoms->chargeA;
  81     nvdwtype         = fr->ntype;
  82     vdwparam         = fr->nbfp;
  83     vdwtype          = mdatoms->typeA;
  84
  85     outeriter        = 0;
  86     inneriter        = 0;
  87
  88     /* Start outer loop over neighborlists */
  89     for(iidx=0; iidx<nri; iidx++)
  90     {
  91         /* Load shift vector for this list */
  92         i_shift_offset   = DIM*shiftidx[iidx];
  93         shX              = shiftvec[i_shift_offset+XX];
  94         shY              = shiftvec[i_shift_offset+YY];
  95         shZ              = shiftvec[i_shift_offset+ZZ];
  96
  97         /* Load limits for loop over neighbors */
  98         j_index_start    = jindex[iidx];
  99         j_index_end      = jindex[iidx+1];
 100
 101         /* Get outer coordinate index */
 102         inr              = iinr[iidx];
 103         i_coord_offset   = DIM*inr;
 104
 105         /* Load i particle coords and add shift vector */
 106         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 107         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 108         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 109
 110         fix0             = 0.0;
 111         fiy0             = 0.0;
 112         fiz0             = 0.0;
 113
 114         /* Load parameters for i particles */
 115         iq0              = facel*charge[inr+0];
 116         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 117
 118         /* Reset potential sums */
 119         velecsum         = 0.0;
 120         vvdwsum          = 0.0;
 121
 122         /* Start inner kernel loop */
 123         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 124         {
 125             /* Get j neighbor index, and coordinate index */
 126             jnr              = jjnr[jidx];
 127             j_coord_offset   = DIM*jnr;
 128
 129             /* load j atom coordinates */
 130             jx0              = x[j_coord_offset+DIM*0+XX];
 131             jy0              = x[j_coord_offset+DIM*0+YY];
 132             jz0              = x[j_coord_offset+DIM*0+ZZ];
 133
 134             /* Calculate displacement vector */
 135             dx00             = ix0 - jx0;
 136             dy00             = iy0 - jy0;
 137             dz00             = iz0 - jz0;
 138
 139             /* Calculate squared distance and things based on it */
 140             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 141
 142             rinv00           = gmx_invsqrt(rsq00);
 143
 144             rinvsq00         = rinv00*rinv00;
 145
 146             /* Load parameters for j particles */
 147             jq0              = charge[jnr+0];
 148             vdwjidx0         = 3*vdwtype[jnr+0];
 149
 150             /**************************
 151              * CALCULATE INTERACTIONS *
 152              **************************/
 153
 154             r00              = rsq00*rinv00;
 155
 156             qq00             = iq0*jq0;
 157             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 158             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 159             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 160
 161             /* COULOMB ELECTROSTATICS */
 162             velec            = qq00*rinv00;
 163             felec            = velec*rinvsq00;
 164
 165             /* BUCKINGHAM DISPERSION/REPULSION */
 166             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 167             vvdw6            = c6_00*rinvsix;
 168             br               = cexp2_00*r00;
 169             vvdwexp          = cexp1_00*exp(-br);
 170             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 171             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 172
 173             /* Update potential sums from outer loop */
 174             velecsum        += velec;
 175             vvdwsum         += vvdw;
 176
 177             fscal            = felec+fvdw;
 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             /* Inner loop uses 67 flops */
 193         }
 194         /* End of innermost loop */
 195
 196         tx = ty = tz = 0;
 197         f[i_coord_offset+DIM*0+XX] += fix0;
 198         f[i_coord_offset+DIM*0+YY] += fiy0;
 199         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 200         tx                         += fix0;
 201         ty                         += fiy0;
 202         tz                         += fiz0;
 203         fshift[i_shift_offset+XX]  += tx;
 204         fshift[i_shift_offset+YY]  += ty;
 205         fshift[i_shift_offset+ZZ]  += tz;
 206
 207         ggid                        = gid[iidx];
 208         /* Update potential energies */
 209         kernel_data->energygrp_elec[ggid] += velecsum;
 210         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 211
 212         /* Increment number of inner iterations */
 213         inneriter                  += j_index_end - j_index_start;
 214
 215         /* Outer loop uses 15 flops */
 216     }
 217
 218     /* Increment number of outer iterations */
 219     outeriter        += nri;
 220
 221     /* Update outer/inner flops */
 222
 223     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*67);
 224 }
 225 /*
 226  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
 227  * Electrostatics interaction: Coulomb
 228  * VdW interaction:            Buckingham
 229  * Geometry:                   Particle-Particle
 230  * Calculate force/pot:        Force
 231  */
 232 void
 233 nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
 234                     (t_nblist * gmx_restrict                nlist,
 235                      rvec * gmx_restrict                    xx,
 236                      rvec * gmx_restrict                    ff,
 237                      t_forcerec * gmx_restrict              fr,
 238                      t_mdatoms * gmx_restrict               mdatoms,
 239                      nb_kernel_data_t * gmx_restrict        kernel_data,
 240                      t_nrnb * gmx_restrict                  nrnb)
 241 {
 242     int              i_shift_offset,i_coord_offset,j_coord_offset;
 243     int              j_index_start,j_index_end;
 244     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 245     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 246     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 247     real             *shiftvec,*fshift,*x,*f;
 248     int              vdwioffset0;
 249     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 250     int              vdwjidx0;
 251     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 252     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 253     real             velec,felec,velecsum,facel,crf,krf,krf2;
 254     real             *charge;
 255     int              nvdwtype;
 256     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 257     int              *vdwtype;
 258     real             *vdwparam;
 259
 260     x                = xx[0];
 261     f                = ff[0];
 262
 263     nri              = nlist->nri;
 264     iinr             = nlist->iinr;
 265     jindex           = nlist->jindex;
 266     jjnr             = nlist->jjnr;
 267     shiftidx         = nlist->shift;
 268     gid              = nlist->gid;
 269     shiftvec         = fr->shift_vec[0];
 270     fshift           = fr->fshift[0];
 271     facel            = fr->epsfac;
 272     charge           = mdatoms->chargeA;
 273     nvdwtype         = fr->ntype;
 274     vdwparam         = fr->nbfp;
 275     vdwtype          = mdatoms->typeA;
 276
 277     outeriter        = 0;
 278     inneriter        = 0;
 279
 280     /* Start outer loop over neighborlists */
 281     for(iidx=0; iidx<nri; iidx++)
 282     {
 283         /* Load shift vector for this list */
 284         i_shift_offset   = DIM*shiftidx[iidx];
 285         shX              = shiftvec[i_shift_offset+XX];
 286         shY              = shiftvec[i_shift_offset+YY];
 287         shZ              = shiftvec[i_shift_offset+ZZ];
 288
 289         /* Load limits for loop over neighbors */
 290         j_index_start    = jindex[iidx];
 291         j_index_end      = jindex[iidx+1];
 292
 293         /* Get outer coordinate index */
 294         inr              = iinr[iidx];
 295         i_coord_offset   = DIM*inr;
 296
 297         /* Load i particle coords and add shift vector */
 298         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 299         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 300         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 301
 302         fix0             = 0.0;
 303         fiy0             = 0.0;
 304         fiz0             = 0.0;
 305
 306         /* Load parameters for i particles */
 307         iq0              = facel*charge[inr+0];
 308         vdwioffset0      = 3*nvdwtype*vdwtype[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             vdwjidx0         = 3*vdwtype[jnr+0];
 337
 338             /**************************
 339              * CALCULATE INTERACTIONS *
 340              **************************/
 341
 342             r00              = rsq00*rinv00;
 343
 344             qq00             = iq0*jq0;
 345             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 346             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 347             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 348
 349             /* COULOMB ELECTROSTATICS */
 350             velec            = qq00*rinv00;
 351             felec            = velec*rinvsq00;
 352
 353             /* BUCKINGHAM DISPERSION/REPULSION */
 354             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 355             vvdw6            = c6_00*rinvsix;
 356             br               = cexp2_00*r00;
 357             vvdwexp          = cexp1_00*exp(-br);
 358             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 359
 360             fscal            = felec+fvdw;
 361
 362             /* Calculate temporary vectorial force */
 363             tx               = fscal*dx00;
 364             ty               = fscal*dy00;
 365             tz               = fscal*dz00;
 366
 367             /* Update vectorial force */
 368             fix0            += tx;
 369             fiy0            += ty;
 370             fiz0            += tz;
 371             f[j_coord_offset+DIM*0+XX] -= tx;
 372             f[j_coord_offset+DIM*0+YY] -= ty;
 373             f[j_coord_offset+DIM*0+ZZ] -= tz;
 374
 375             /* Inner loop uses 63 flops */
 376         }
 377         /* End of innermost loop */
 378
 379         tx = ty = tz = 0;
 380         f[i_coord_offset+DIM*0+XX] += fix0;
 381         f[i_coord_offset+DIM*0+YY] += fiy0;
 382         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 383         tx                         += fix0;
 384         ty                         += fiy0;
 385         tz                         += fiz0;
 386         fshift[i_shift_offset+XX]  += tx;
 387         fshift[i_shift_offset+YY]  += ty;
 388         fshift[i_shift_offset+ZZ]  += tz;
 389
 390         /* Increment number of inner iterations */
 391         inneriter                  += j_index_end - j_index_start;
 392
 393         /* Outer loop uses 13 flops */
 394     }
 395
 396     /* Increment number of outer iterations */
 397     outeriter        += nri;
 398
 399     /* Update outer/inner flops */
 400
 401     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);
 402 }