src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_VdwLJ_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_VdwLJ_GeomP1P1_VF_c
  35  * Electrostatics interaction: Coulomb
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecCoul_VdwLJ_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      = 2*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         = 2*vdwtype[jnr+0];
 149
 150             /**************************
 151              * CALCULATE INTERACTIONS *
 152              **************************/
 153
 154             qq00             = iq0*jq0;
 155             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 156             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 157
 158             /* COULOMB ELECTROSTATICS */
 159             velec            = qq00*rinv00;
 160             felec            = velec*rinvsq00;
 161
 162             /* LENNARD-JONES DISPERSION/REPULSION */
 163
 164             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 165             vvdw6            = c6_00*rinvsix;
 166             vvdw12           = c12_00*rinvsix*rinvsix;
 167             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 168             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 169
 170             /* Update potential sums from outer loop */
 171             velecsum        += velec;
 172             vvdwsum         += vvdw;
 173
 174             fscal            = felec+fvdw;
 175
 176             /* Calculate temporary vectorial force */
 177             tx               = fscal*dx00;
 178             ty               = fscal*dy00;
 179             tz               = fscal*dz00;
 180
 181             /* Update vectorial force */
 182             fix0            += tx;
 183             fiy0            += ty;
 184             fiz0            += tz;
 185             f[j_coord_offset+DIM*0+XX] -= tx;
 186             f[j_coord_offset+DIM*0+YY] -= ty;
 187             f[j_coord_offset+DIM*0+ZZ] -= tz;
 188
 189             /* Inner loop uses 40 flops */
 190         }
 191         /* End of innermost loop */
 192
 193         tx = ty = tz = 0;
 194         f[i_coord_offset+DIM*0+XX] += fix0;
 195         f[i_coord_offset+DIM*0+YY] += fiy0;
 196         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 197         tx                         += fix0;
 198         ty                         += fiy0;
 199         tz                         += fiz0;
 200         fshift[i_shift_offset+XX]  += tx;
 201         fshift[i_shift_offset+YY]  += ty;
 202         fshift[i_shift_offset+ZZ]  += tz;
 203
 204         ggid                        = gid[iidx];
 205         /* Update potential energies */
 206         kernel_data->energygrp_elec[ggid] += velecsum;
 207         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 208
 209         /* Increment number of inner iterations */
 210         inneriter                  += j_index_end - j_index_start;
 211
 212         /* Outer loop uses 15 flops */
 213     }
 214
 215     /* Increment number of outer iterations */
 216     outeriter        += nri;
 217
 218     /* Update outer/inner flops */
 219
 220     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*40);
 221 }
 222 /*
 223  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_c
 224  * Electrostatics interaction: Coulomb
 225  * VdW interaction:            LennardJones
 226  * Geometry:                   Particle-Particle
 227  * Calculate force/pot:        Force
 228  */
 229 void
 230 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_c
 231                     (t_nblist * gmx_restrict                nlist,
 232                      rvec * gmx_restrict                    xx,
 233                      rvec * gmx_restrict                    ff,
 234                      t_forcerec * gmx_restrict              fr,
 235                      t_mdatoms * gmx_restrict               mdatoms,
 236                      nb_kernel_data_t * gmx_restrict        kernel_data,
 237                      t_nrnb * gmx_restrict                  nrnb)
 238 {
 239     int              i_shift_offset,i_coord_offset,j_coord_offset;
 240     int              j_index_start,j_index_end;
 241     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 242     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 243     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 244     real             *shiftvec,*fshift,*x,*f;
 245     int              vdwioffset0;
 246     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 247     int              vdwjidx0;
 248     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 249     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 250     real             velec,felec,velecsum,facel,crf,krf,krf2;
 251     real             *charge;
 252     int              nvdwtype;
 253     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 254     int              *vdwtype;
 255     real             *vdwparam;
 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     nvdwtype         = fr->ntype;
 271     vdwparam         = fr->nbfp;
 272     vdwtype          = mdatoms->typeA;
 273
 274     outeriter        = 0;
 275     inneriter        = 0;
 276
 277     /* Start outer loop over neighborlists */
 278     for(iidx=0; iidx<nri; iidx++)
 279     {
 280         /* Load shift vector for this list */
 281         i_shift_offset   = DIM*shiftidx[iidx];
 282         shX              = shiftvec[i_shift_offset+XX];
 283         shY              = shiftvec[i_shift_offset+YY];
 284         shZ              = shiftvec[i_shift_offset+ZZ];
 285
 286         /* Load limits for loop over neighbors */
 287         j_index_start    = jindex[iidx];
 288         j_index_end      = jindex[iidx+1];
 289
 290         /* Get outer coordinate index */
 291         inr              = iinr[iidx];
 292         i_coord_offset   = DIM*inr;
 293
 294         /* Load i particle coords and add shift vector */
 295         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 296         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 297         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 298
 299         fix0             = 0.0;
 300         fiy0             = 0.0;
 301         fiz0             = 0.0;
 302
 303         /* Load parameters for i particles */
 304         iq0              = facel*charge[inr+0];
 305         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 306
 307         /* Start inner kernel loop */
 308         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 309         {
 310             /* Get j neighbor index, and coordinate index */
 311             jnr              = jjnr[jidx];
 312             j_coord_offset   = DIM*jnr;
 313
 314             /* load j atom coordinates */
 315             jx0              = x[j_coord_offset+DIM*0+XX];
 316             jy0              = x[j_coord_offset+DIM*0+YY];
 317             jz0              = x[j_coord_offset+DIM*0+ZZ];
 318
 319             /* Calculate displacement vector */
 320             dx00             = ix0 - jx0;
 321             dy00             = iy0 - jy0;
 322             dz00             = iz0 - jz0;
 323
 324             /* Calculate squared distance and things based on it */
 325             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 326
 327             rinv00           = gmx_invsqrt(rsq00);
 328
 329             rinvsq00         = rinv00*rinv00;
 330
 331             /* Load parameters for j particles */
 332             jq0              = charge[jnr+0];
 333             vdwjidx0         = 2*vdwtype[jnr+0];
 334
 335             /**************************
 336              * CALCULATE INTERACTIONS *
 337              **************************/
 338
 339             qq00             = iq0*jq0;
 340             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 341             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 342
 343             /* COULOMB ELECTROSTATICS */
 344             velec            = qq00*rinv00;
 345             felec            = velec*rinvsq00;
 346
 347             /* LENNARD-JONES DISPERSION/REPULSION */
 348
 349             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 350             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 351
 352             fscal            = felec+fvdw;
 353
 354             /* Calculate temporary vectorial force */
 355             tx               = fscal*dx00;
 356             ty               = fscal*dy00;
 357             tz               = fscal*dz00;
 358
 359             /* Update vectorial force */
 360             fix0            += tx;
 361             fiy0            += ty;
 362             fiz0            += tz;
 363             f[j_coord_offset+DIM*0+XX] -= tx;
 364             f[j_coord_offset+DIM*0+YY] -= ty;
 365             f[j_coord_offset+DIM*0+ZZ] -= tz;
 366
 367             /* Inner loop uses 34 flops */
 368         }
 369         /* End of innermost loop */
 370
 371         tx = ty = tz = 0;
 372         f[i_coord_offset+DIM*0+XX] += fix0;
 373         f[i_coord_offset+DIM*0+YY] += fiy0;
 374         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 375         tx                         += fix0;
 376         ty                         += fiy0;
 377         tz                         += fiz0;
 378         fshift[i_shift_offset+XX]  += tx;
 379         fshift[i_shift_offset+YY]  += ty;
 380         fshift[i_shift_offset+ZZ]  += tz;
 381
 382         /* Increment number of inner iterations */
 383         inneriter                  += j_index_end - j_index_start;
 384
 385         /* Outer loop uses 13 flops */
 386     }
 387
 388     /* Increment number of outer iterations */
 389     outeriter        += nri;
 390
 391     /* Update outer/inner flops */
 392
 393     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*34);
 394 }