src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwCSTab_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_ElecRFCut_VdwCSTab_GeomP1P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwCSTab_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              vfitab;
  68     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  69     real             *vftab;
  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     krf              = fr->ic->k_rf;
  85     krf2             = krf*2.0;
  86     crf              = fr->ic->c_rf;
  87     nvdwtype         = fr->ntype;
  88     vdwparam         = fr->nbfp;
  89     vdwtype          = mdatoms->typeA;
  90
  91     vftab            = kernel_data->table_vdw->data;
  92     vftabscale       = kernel_data->table_vdw->scale;
  93
  94     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  95     rcutoff          = fr->rcoulomb;
  96     rcutoff2         = rcutoff*rcutoff;
  97
  98     outeriter        = 0;
  99     inneriter        = 0;
 100
 101     /* Start outer loop over neighborlists */
 102     for(iidx=0; iidx<nri; iidx++)
 103     {
 104         /* Load shift vector for this list */
 105         i_shift_offset   = DIM*shiftidx[iidx];
 106         shX              = shiftvec[i_shift_offset+XX];
 107         shY              = shiftvec[i_shift_offset+YY];
 108         shZ              = shiftvec[i_shift_offset+ZZ];
 109
 110         /* Load limits for loop over neighbors */
 111         j_index_start    = jindex[iidx];
 112         j_index_end      = jindex[iidx+1];
 113
 114         /* Get outer coordinate index */
 115         inr              = iinr[iidx];
 116         i_coord_offset   = DIM*inr;
 117
 118         /* Load i particle coords and add shift vector */
 119         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 120         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 121         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 122
 123         fix0             = 0.0;
 124         fiy0             = 0.0;
 125         fiz0             = 0.0;
 126
 127         /* Load parameters for i particles */
 128         iq0              = facel*charge[inr+0];
 129         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 130
 131         /* Reset potential sums */
 132         velecsum         = 0.0;
 133         vvdwsum          = 0.0;
 134
 135         /* Start inner kernel loop */
 136         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 137         {
 138             /* Get j neighbor index, and coordinate index */
 139             jnr              = jjnr[jidx];
 140             j_coord_offset   = DIM*jnr;
 141
 142             /* load j atom coordinates */
 143             jx0              = x[j_coord_offset+DIM*0+XX];
 144             jy0              = x[j_coord_offset+DIM*0+YY];
 145             jz0              = x[j_coord_offset+DIM*0+ZZ];
 146
 147             /* Calculate displacement vector */
 148             dx00             = ix0 - jx0;
 149             dy00             = iy0 - jy0;
 150             dz00             = iz0 - jz0;
 151
 152             /* Calculate squared distance and things based on it */
 153             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 154
 155             rinv00           = gmx_invsqrt(rsq00);
 156
 157             rinvsq00         = rinv00*rinv00;
 158
 159             /* Load parameters for j particles */
 160             jq0              = charge[jnr+0];
 161             vdwjidx0         = 2*vdwtype[jnr+0];
 162
 163             /**************************
 164              * CALCULATE INTERACTIONS *
 165              **************************/
 166
 167             if (rsq00<rcutoff2)
 168             {
 169
 170             r00              = rsq00*rinv00;
 171
 172             qq00             = iq0*jq0;
 173             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 174             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 175
 176             /* Calculate table index by multiplying r with table scale and truncate to integer */
 177             rt               = r00*vftabscale;
 178             vfitab           = rt;
 179             vfeps            = rt-vfitab;
 180             vfitab           = 2*4*vfitab;
 181
 182             /* REACTION-FIELD ELECTROSTATICS */
 183             velec            = qq00*(rinv00+krf*rsq00-crf);
 184             felec            = qq00*(rinv00*rinvsq00-krf2);
 185
 186             /* CUBIC SPLINE TABLE DISPERSION */
 187             vfitab          += 0;
 188             Y                = vftab[vfitab];
 189             F                = vftab[vfitab+1];
 190             Geps             = vfeps*vftab[vfitab+2];
 191             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 192             Fp               = F+Geps+Heps2;
 193             VV               = Y+vfeps*Fp;
 194             vvdw6            = c6_00*VV;
 195             FF               = Fp+Geps+2.0*Heps2;
 196             fvdw6            = c6_00*FF;
 197
 198             /* CUBIC SPLINE TABLE REPULSION */
 199             Y                = vftab[vfitab+4];
 200             F                = vftab[vfitab+5];
 201             Geps             = vfeps*vftab[vfitab+6];
 202             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 203             Fp               = F+Geps+Heps2;
 204             VV               = Y+vfeps*Fp;
 205             vvdw12           = c12_00*VV;
 206             FF               = Fp+Geps+2.0*Heps2;
 207             fvdw12           = c12_00*FF;
 208             vvdw             = vvdw12+vvdw6;
 209             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 210
 211             /* Update potential sums from outer loop */
 212             velecsum        += velec;
 213             vvdwsum         += vvdw;
 214
 215             fscal            = felec+fvdw;
 216
 217             /* Calculate temporary vectorial force */
 218             tx               = fscal*dx00;
 219             ty               = fscal*dy00;
 220             tz               = fscal*dz00;
 221
 222             /* Update vectorial force */
 223             fix0            += tx;
 224             fiy0            += ty;
 225             fiz0            += tz;
 226             f[j_coord_offset+DIM*0+XX] -= tx;
 227             f[j_coord_offset+DIM*0+YY] -= ty;
 228             f[j_coord_offset+DIM*0+ZZ] -= tz;
 229
 230             }
 231
 232             /* Inner loop uses 66 flops */
 233         }
 234         /* End of innermost loop */
 235
 236         tx = ty = tz = 0;
 237         f[i_coord_offset+DIM*0+XX] += fix0;
 238         f[i_coord_offset+DIM*0+YY] += fiy0;
 239         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 240         tx                         += fix0;
 241         ty                         += fiy0;
 242         tz                         += fiz0;
 243         fshift[i_shift_offset+XX]  += tx;
 244         fshift[i_shift_offset+YY]  += ty;
 245         fshift[i_shift_offset+ZZ]  += tz;
 246
 247         ggid                        = gid[iidx];
 248         /* Update potential energies */
 249         kernel_data->energygrp_elec[ggid] += velecsum;
 250         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 251
 252         /* Increment number of inner iterations */
 253         inneriter                  += j_index_end - j_index_start;
 254
 255         /* Outer loop uses 15 flops */
 256     }
 257
 258     /* Increment number of outer iterations */
 259     outeriter        += nri;
 260
 261     /* Update outer/inner flops */
 262
 263     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*66);
 264 }
 265 /*
 266  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_c
 267  * Electrostatics interaction: ReactionField
 268  * VdW interaction:            CubicSplineTable
 269  * Geometry:                   Particle-Particle
 270  * Calculate force/pot:        Force
 271  */
 272 void
 273 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_c
 274                     (t_nblist * gmx_restrict                nlist,
 275                      rvec * gmx_restrict                    xx,
 276                      rvec * gmx_restrict                    ff,
 277                      t_forcerec * gmx_restrict              fr,
 278                      t_mdatoms * gmx_restrict               mdatoms,
 279                      nb_kernel_data_t * gmx_restrict        kernel_data,
 280                      t_nrnb * gmx_restrict                  nrnb)
 281 {
 282     int              i_shift_offset,i_coord_offset,j_coord_offset;
 283     int              j_index_start,j_index_end;
 284     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 285     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 286     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 287     real             *shiftvec,*fshift,*x,*f;
 288     int              vdwioffset0;
 289     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 290     int              vdwjidx0;
 291     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 292     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 293     real             velec,felec,velecsum,facel,crf,krf,krf2;
 294     real             *charge;
 295     int              nvdwtype;
 296     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 297     int              *vdwtype;
 298     real             *vdwparam;
 299     int              vfitab;
 300     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 301     real             *vftab;
 302
 303     x                = xx[0];
 304     f                = ff[0];
 305
 306     nri              = nlist->nri;
 307     iinr             = nlist->iinr;
 308     jindex           = nlist->jindex;
 309     jjnr             = nlist->jjnr;
 310     shiftidx         = nlist->shift;
 311     gid              = nlist->gid;
 312     shiftvec         = fr->shift_vec[0];
 313     fshift           = fr->fshift[0];
 314     facel            = fr->epsfac;
 315     charge           = mdatoms->chargeA;
 316     krf              = fr->ic->k_rf;
 317     krf2             = krf*2.0;
 318     crf              = fr->ic->c_rf;
 319     nvdwtype         = fr->ntype;
 320     vdwparam         = fr->nbfp;
 321     vdwtype          = mdatoms->typeA;
 322
 323     vftab            = kernel_data->table_vdw->data;
 324     vftabscale       = kernel_data->table_vdw->scale;
 325
 326     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 327     rcutoff          = fr->rcoulomb;
 328     rcutoff2         = rcutoff*rcutoff;
 329
 330     outeriter        = 0;
 331     inneriter        = 0;
 332
 333     /* Start outer loop over neighborlists */
 334     for(iidx=0; iidx<nri; iidx++)
 335     {
 336         /* Load shift vector for this list */
 337         i_shift_offset   = DIM*shiftidx[iidx];
 338         shX              = shiftvec[i_shift_offset+XX];
 339         shY              = shiftvec[i_shift_offset+YY];
 340         shZ              = shiftvec[i_shift_offset+ZZ];
 341
 342         /* Load limits for loop over neighbors */
 343         j_index_start    = jindex[iidx];
 344         j_index_end      = jindex[iidx+1];
 345
 346         /* Get outer coordinate index */
 347         inr              = iinr[iidx];
 348         i_coord_offset   = DIM*inr;
 349
 350         /* Load i particle coords and add shift vector */
 351         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 352         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 353         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 354
 355         fix0             = 0.0;
 356         fiy0             = 0.0;
 357         fiz0             = 0.0;
 358
 359         /* Load parameters for i particles */
 360         iq0              = facel*charge[inr+0];
 361         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 362
 363         /* Start inner kernel loop */
 364         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 365         {
 366             /* Get j neighbor index, and coordinate index */
 367             jnr              = jjnr[jidx];
 368             j_coord_offset   = DIM*jnr;
 369
 370             /* load j atom coordinates */
 371             jx0              = x[j_coord_offset+DIM*0+XX];
 372             jy0              = x[j_coord_offset+DIM*0+YY];
 373             jz0              = x[j_coord_offset+DIM*0+ZZ];
 374
 375             /* Calculate displacement vector */
 376             dx00             = ix0 - jx0;
 377             dy00             = iy0 - jy0;
 378             dz00             = iz0 - jz0;
 379
 380             /* Calculate squared distance and things based on it */
 381             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 382
 383             rinv00           = gmx_invsqrt(rsq00);
 384
 385             rinvsq00         = rinv00*rinv00;
 386
 387             /* Load parameters for j particles */
 388             jq0              = charge[jnr+0];
 389             vdwjidx0         = 2*vdwtype[jnr+0];
 390
 391             /**************************
 392              * CALCULATE INTERACTIONS *
 393              **************************/
 394
 395             if (rsq00<rcutoff2)
 396             {
 397
 398             r00              = rsq00*rinv00;
 399
 400             qq00             = iq0*jq0;
 401             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 402             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 403
 404             /* Calculate table index by multiplying r with table scale and truncate to integer */
 405             rt               = r00*vftabscale;
 406             vfitab           = rt;
 407             vfeps            = rt-vfitab;
 408             vfitab           = 2*4*vfitab;
 409
 410             /* REACTION-FIELD ELECTROSTATICS */
 411             felec            = qq00*(rinv00*rinvsq00-krf2);
 412
 413             /* CUBIC SPLINE TABLE DISPERSION */
 414             vfitab          += 0;
 415             F                = vftab[vfitab+1];
 416             Geps             = vfeps*vftab[vfitab+2];
 417             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 418             Fp               = F+Geps+Heps2;
 419             FF               = Fp+Geps+2.0*Heps2;
 420             fvdw6            = c6_00*FF;
 421
 422             /* CUBIC SPLINE TABLE REPULSION */
 423             F                = vftab[vfitab+5];
 424             Geps             = vfeps*vftab[vfitab+6];
 425             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 426             Fp               = F+Geps+Heps2;
 427             FF               = Fp+Geps+2.0*Heps2;
 428             fvdw12           = c12_00*FF;
 429             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 430
 431             fscal            = felec+fvdw;
 432
 433             /* Calculate temporary vectorial force */
 434             tx               = fscal*dx00;
 435             ty               = fscal*dy00;
 436             tz               = fscal*dz00;
 437
 438             /* Update vectorial force */
 439             fix0            += tx;
 440             fiy0            += ty;
 441             fiz0            += tz;
 442             f[j_coord_offset+DIM*0+XX] -= tx;
 443             f[j_coord_offset+DIM*0+YY] -= ty;
 444             f[j_coord_offset+DIM*0+ZZ] -= tz;
 445
 446             }
 447
 448             /* Inner loop uses 53 flops */
 449         }
 450         /* End of innermost loop */
 451
 452         tx = ty = tz = 0;
 453         f[i_coord_offset+DIM*0+XX] += fix0;
 454         f[i_coord_offset+DIM*0+YY] += fiy0;
 455         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 456         tx                         += fix0;
 457         ty                         += fiy0;
 458         tz                         += fiz0;
 459         fshift[i_shift_offset+XX]  += tx;
 460         fshift[i_shift_offset+YY]  += ty;
 461         fshift[i_shift_offset+ZZ]  += tz;
 462
 463         /* Increment number of inner iterations */
 464         inneriter                  += j_index_end - j_index_start;
 465
 466         /* Outer loop uses 13 flops */
 467     }
 468
 469     /* Increment number of outer iterations */
 470     outeriter        += nri;
 471
 472     /* Update outer/inner flops */
 473
 474     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*53);
 475 }