src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_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_ElecEw_VdwLJ_GeomP1P1_VF_c
  35  * Electrostatics interaction: Ewald
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecEw_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     int              ewitab;
  68     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  69     real             *ewtab;
  70
  71     x                = xx[0];
  72     f                = ff[0];
  73
  74     nri              = nlist->nri;
  75     iinr             = nlist->iinr;
  76     jindex           = nlist->jindex;
  77     jjnr             = nlist->jjnr;
  78     shiftidx         = nlist->shift;
  79     gid              = nlist->gid;
  80     shiftvec         = fr->shift_vec[0];
  81     fshift           = fr->fshift[0];
  82     facel            = fr->epsfac;
  83     charge           = mdatoms->chargeA;
  84     nvdwtype         = fr->ntype;
  85     vdwparam         = fr->nbfp;
  86     vdwtype          = mdatoms->typeA;
  87
  88     sh_ewald         = fr->ic->sh_ewald;
  89     ewtab            = fr->ic->tabq_coul_FDV0;
  90     ewtabscale       = fr->ic->tabq_scale;
  91     ewtabhalfspace   = 0.5/ewtabscale;
  92
  93     outeriter        = 0;
  94     inneriter        = 0;
  95
  96     /* Start outer loop over neighborlists */
  97     for(iidx=0; iidx<nri; iidx++)
  98     {
  99         /* Load shift vector for this list */
 100         i_shift_offset   = DIM*shiftidx[iidx];
 101         shX              = shiftvec[i_shift_offset+XX];
 102         shY              = shiftvec[i_shift_offset+YY];
 103         shZ              = shiftvec[i_shift_offset+ZZ];
 104
 105         /* Load limits for loop over neighbors */
 106         j_index_start    = jindex[iidx];
 107         j_index_end      = jindex[iidx+1];
 108
 109         /* Get outer coordinate index */
 110         inr              = iinr[iidx];
 111         i_coord_offset   = DIM*inr;
 112
 113         /* Load i particle coords and add shift vector */
 114         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 115         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 116         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 117
 118         fix0             = 0.0;
 119         fiy0             = 0.0;
 120         fiz0             = 0.0;
 121
 122         /* Load parameters for i particles */
 123         iq0              = facel*charge[inr+0];
 124         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 125
 126         /* Reset potential sums */
 127         velecsum         = 0.0;
 128         vvdwsum          = 0.0;
 129
 130         /* Start inner kernel loop */
 131         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 132         {
 133             /* Get j neighbor index, and coordinate index */
 134             jnr              = jjnr[jidx];
 135             j_coord_offset   = DIM*jnr;
 136
 137             /* load j atom coordinates */
 138             jx0              = x[j_coord_offset+DIM*0+XX];
 139             jy0              = x[j_coord_offset+DIM*0+YY];
 140             jz0              = x[j_coord_offset+DIM*0+ZZ];
 141
 142             /* Calculate displacement vector */
 143             dx00             = ix0 - jx0;
 144             dy00             = iy0 - jy0;
 145             dz00             = iz0 - jz0;
 146
 147             /* Calculate squared distance and things based on it */
 148             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 149
 150             rinv00           = gmx_invsqrt(rsq00);
 151
 152             rinvsq00         = rinv00*rinv00;
 153
 154             /* Load parameters for j particles */
 155             jq0              = charge[jnr+0];
 156             vdwjidx0         = 2*vdwtype[jnr+0];
 157
 158             /**************************
 159              * CALCULATE INTERACTIONS *
 160              **************************/
 161
 162             r00              = rsq00*rinv00;
 163
 164             qq00             = iq0*jq0;
 165             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 166             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 167
 168             /* EWALD ELECTROSTATICS */
 169
 170             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 171             ewrt             = r00*ewtabscale;
 172             ewitab           = ewrt;
 173             eweps            = ewrt-ewitab;
 174             ewitab           = 4*ewitab;
 175             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 176             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 177             felec            = qq00*rinv00*(rinvsq00-felec);
 178
 179             /* LENNARD-JONES DISPERSION/REPULSION */
 180
 181             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 182             vvdw6            = c6_00*rinvsix;
 183             vvdw12           = c12_00*rinvsix*rinvsix;
 184             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 185             fvdw             = (vvdw12-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 53 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*53);
 238 }
 239 /*
 240  * Gromacs nonbonded kernel:   nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_c
 241  * Electrostatics interaction: Ewald
 242  * VdW interaction:            LennardJones
 243  * Geometry:                   Particle-Particle
 244  * Calculate force/pot:        Force
 245  */
 246 void
 247 nb_kernel_ElecEw_VdwLJ_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_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     int              ewitab;
 274     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 275     real             *ewtab;
 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     nvdwtype         = fr->ntype;
 291     vdwparam         = fr->nbfp;
 292     vdwtype          = mdatoms->typeA;
 293
 294     sh_ewald         = fr->ic->sh_ewald;
 295     ewtab            = fr->ic->tabq_coul_F;
 296     ewtabscale       = fr->ic->tabq_scale;
 297     ewtabhalfspace   = 0.5/ewtabscale;
 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      = 2*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         = 2*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             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 369
 370             /* EWALD ELECTROSTATICS */
 371
 372             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 373             ewrt             = r00*ewtabscale;
 374             ewitab           = ewrt;
 375             eweps            = ewrt-ewitab;
 376             felec            = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
 377             felec            = qq00*rinv00*(rinvsq00-felec);
 378
 379             /* LENNARD-JONES DISPERSION/REPULSION */
 380
 381             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 382             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 383
 384             fscal            = felec+fvdw;
 385
 386             /* Calculate temporary vectorial force */
 387             tx               = fscal*dx00;
 388             ty               = fscal*dy00;
 389             tz               = fscal*dz00;
 390
 391             /* Update vectorial force */
 392             fix0            += tx;
 393             fiy0            += ty;
 394             fiz0            += tz;
 395             f[j_coord_offset+DIM*0+XX] -= tx;
 396             f[j_coord_offset+DIM*0+YY] -= ty;
 397             f[j_coord_offset+DIM*0+ZZ] -= tz;
 398
 399             /* Inner loop uses 41 flops */
 400         }
 401         /* End of innermost loop */
 402
 403         tx = ty = tz = 0;
 404         f[i_coord_offset+DIM*0+XX] += fix0;
 405         f[i_coord_offset+DIM*0+YY] += fiy0;
 406         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 407         tx                         += fix0;
 408         ty                         += fiy0;
 409         tz                         += fiz0;
 410         fshift[i_shift_offset+XX]  += tx;
 411         fshift[i_shift_offset+YY]  += ty;
 412         fshift[i_shift_offset+ZZ]  += tz;
 413
 414         /* Increment number of inner iterations */
 415         inneriter                  += j_index_end - j_index_start;
 416
 417         /* Outer loop uses 13 flops */
 418     }
 419
 420     /* Increment number of outer iterations */
 421     outeriter        += nri;
 422
 423     /* Update outer/inner flops */
 424
 425     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*41);
 426 }