src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwBhamSw_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_ElecNone_VdwBhamSw_GeomP1P1_VF_c
  35  * Electrostatics interaction: None
  36  * VdW interaction:            Buckingham
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecNone_VdwBhamSw_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     int              nvdwtype;
  62     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  63     int              *vdwtype;
  64     real             *vdwparam;
  65     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  66
  67     x                = xx[0];
  68     f                = ff[0];
  69
  70     nri              = nlist->nri;
  71     iinr             = nlist->iinr;
  72     jindex           = nlist->jindex;
  73     jjnr             = nlist->jjnr;
  74     shiftidx         = nlist->shift;
  75     gid              = nlist->gid;
  76     shiftvec         = fr->shift_vec[0];
  77     fshift           = fr->fshift[0];
  78     nvdwtype         = fr->ntype;
  79     vdwparam         = fr->nbfp;
  80     vdwtype          = mdatoms->typeA;
  81
  82     rcutoff          = fr->rvdw;
  83     rcutoff2         = rcutoff*rcutoff;
  84
  85     rswitch          = fr->rvdw_switch;
  86     /* Setup switch parameters */
  87     d                = rcutoff-rswitch;
  88     swV3             = -10.0/(d*d*d);
  89     swV4             =  15.0/(d*d*d*d);
  90     swV5             =  -6.0/(d*d*d*d*d);
  91     swF2             = -30.0/(d*d*d);
  92     swF3             =  60.0/(d*d*d*d);
  93     swF4             = -30.0/(d*d*d*d*d);
  94
  95     outeriter        = 0;
  96     inneriter        = 0;
  97
  98     /* Start outer loop over neighborlists */
  99     for(iidx=0; iidx<nri; iidx++)
 100     {
 101         /* Load shift vector for this list */
 102         i_shift_offset   = DIM*shiftidx[iidx];
 103         shX              = shiftvec[i_shift_offset+XX];
 104         shY              = shiftvec[i_shift_offset+YY];
 105         shZ              = shiftvec[i_shift_offset+ZZ];
 106
 107         /* Load limits for loop over neighbors */
 108         j_index_start    = jindex[iidx];
 109         j_index_end      = jindex[iidx+1];
 110
 111         /* Get outer coordinate index */
 112         inr              = iinr[iidx];
 113         i_coord_offset   = DIM*inr;
 114
 115         /* Load i particle coords and add shift vector */
 116         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 117         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 118         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 119
 120         fix0             = 0.0;
 121         fiy0             = 0.0;
 122         fiz0             = 0.0;
 123
 124         /* Load parameters for i particles */
 125         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 126
 127         /* Reset potential sums */
 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             vdwjidx0         = 3*vdwtype[jnr+0];
 156
 157             /**************************
 158              * CALCULATE INTERACTIONS *
 159              **************************/
 160
 161             if (rsq00<rcutoff2)
 162             {
 163
 164             r00              = rsq00*rinv00;
 165
 166             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 167             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 168             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 169
 170             /* BUCKINGHAM DISPERSION/REPULSION */
 171             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 172             vvdw6            = c6_00*rinvsix;
 173             br               = cexp2_00*r00;
 174             vvdwexp          = cexp1_00*exp(-br);
 175             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 176             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 177
 178             d                = r00-rswitch;
 179             d                = (d>0.0) ? d : 0.0;
 180             d2               = d*d;
 181             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 182
 183             dsw              = d2*(swF2+d*(swF3+d*swF4));
 184
 185             /* Evaluate switch function */
 186             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 187             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 188             vvdw            *= sw;
 189
 190             /* Update potential sums from outer loop */
 191             vvdwsum         += vvdw;
 192
 193             fscal            = fvdw;
 194
 195             /* Calculate temporary vectorial force */
 196             tx               = fscal*dx00;
 197             ty               = fscal*dy00;
 198             tz               = fscal*dz00;
 199
 200             /* Update vectorial force */
 201             fix0            += tx;
 202             fiy0            += ty;
 203             fiz0            += tz;
 204             f[j_coord_offset+DIM*0+XX] -= tx;
 205             f[j_coord_offset+DIM*0+YY] -= ty;
 206             f[j_coord_offset+DIM*0+ZZ] -= tz;
 207
 208             }
 209
 210             /* Inner loop uses 79 flops */
 211         }
 212         /* End of innermost loop */
 213
 214         tx = ty = tz = 0;
 215         f[i_coord_offset+DIM*0+XX] += fix0;
 216         f[i_coord_offset+DIM*0+YY] += fiy0;
 217         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 218         tx                         += fix0;
 219         ty                         += fiy0;
 220         tz                         += fiz0;
 221         fshift[i_shift_offset+XX]  += tx;
 222         fshift[i_shift_offset+YY]  += ty;
 223         fshift[i_shift_offset+ZZ]  += tz;
 224
 225         ggid                        = gid[iidx];
 226         /* Update potential energies */
 227         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 228
 229         /* Increment number of inner iterations */
 230         inneriter                  += j_index_end - j_index_start;
 231
 232         /* Outer loop uses 13 flops */
 233     }
 234
 235     /* Increment number of outer iterations */
 236     outeriter        += nri;
 237
 238     /* Update outer/inner flops */
 239
 240     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*79);
 241 }
 242 /*
 243  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_F_c
 244  * Electrostatics interaction: None
 245  * VdW interaction:            Buckingham
 246  * Geometry:                   Particle-Particle
 247  * Calculate force/pot:        Force
 248  */
 249 void
 250 nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_F_c
 251                     (t_nblist * gmx_restrict                nlist,
 252                      rvec * gmx_restrict                    xx,
 253                      rvec * gmx_restrict                    ff,
 254                      t_forcerec * gmx_restrict              fr,
 255                      t_mdatoms * gmx_restrict               mdatoms,
 256                      nb_kernel_data_t * gmx_restrict        kernel_data,
 257                      t_nrnb * gmx_restrict                  nrnb)
 258 {
 259     int              i_shift_offset,i_coord_offset,j_coord_offset;
 260     int              j_index_start,j_index_end;
 261     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 262     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 263     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 264     real             *shiftvec,*fshift,*x,*f;
 265     int              vdwioffset0;
 266     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 267     int              vdwjidx0;
 268     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 269     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 270     int              nvdwtype;
 271     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 272     int              *vdwtype;
 273     real             *vdwparam;
 274     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 275
 276     x                = xx[0];
 277     f                = ff[0];
 278
 279     nri              = nlist->nri;
 280     iinr             = nlist->iinr;
 281     jindex           = nlist->jindex;
 282     jjnr             = nlist->jjnr;
 283     shiftidx         = nlist->shift;
 284     gid              = nlist->gid;
 285     shiftvec         = fr->shift_vec[0];
 286     fshift           = fr->fshift[0];
 287     nvdwtype         = fr->ntype;
 288     vdwparam         = fr->nbfp;
 289     vdwtype          = mdatoms->typeA;
 290
 291     rcutoff          = fr->rvdw;
 292     rcutoff2         = rcutoff*rcutoff;
 293
 294     rswitch          = fr->rvdw_switch;
 295     /* Setup switch parameters */
 296     d                = rcutoff-rswitch;
 297     swV3             = -10.0/(d*d*d);
 298     swV4             =  15.0/(d*d*d*d);
 299     swV5             =  -6.0/(d*d*d*d*d);
 300     swF2             = -30.0/(d*d*d);
 301     swF3             =  60.0/(d*d*d*d);
 302     swF4             = -30.0/(d*d*d*d*d);
 303
 304     outeriter        = 0;
 305     inneriter        = 0;
 306
 307     /* Start outer loop over neighborlists */
 308     for(iidx=0; iidx<nri; iidx++)
 309     {
 310         /* Load shift vector for this list */
 311         i_shift_offset   = DIM*shiftidx[iidx];
 312         shX              = shiftvec[i_shift_offset+XX];
 313         shY              = shiftvec[i_shift_offset+YY];
 314         shZ              = shiftvec[i_shift_offset+ZZ];
 315
 316         /* Load limits for loop over neighbors */
 317         j_index_start    = jindex[iidx];
 318         j_index_end      = jindex[iidx+1];
 319
 320         /* Get outer coordinate index */
 321         inr              = iinr[iidx];
 322         i_coord_offset   = DIM*inr;
 323
 324         /* Load i particle coords and add shift vector */
 325         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 326         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 327         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 328
 329         fix0             = 0.0;
 330         fiy0             = 0.0;
 331         fiz0             = 0.0;
 332
 333         /* Load parameters for i particles */
 334         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 335
 336         /* Start inner kernel loop */
 337         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 338         {
 339             /* Get j neighbor index, and coordinate index */
 340             jnr              = jjnr[jidx];
 341             j_coord_offset   = DIM*jnr;
 342
 343             /* load j atom coordinates */
 344             jx0              = x[j_coord_offset+DIM*0+XX];
 345             jy0              = x[j_coord_offset+DIM*0+YY];
 346             jz0              = x[j_coord_offset+DIM*0+ZZ];
 347
 348             /* Calculate displacement vector */
 349             dx00             = ix0 - jx0;
 350             dy00             = iy0 - jy0;
 351             dz00             = iz0 - jz0;
 352
 353             /* Calculate squared distance and things based on it */
 354             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 355
 356             rinv00           = gmx_invsqrt(rsq00);
 357
 358             rinvsq00         = rinv00*rinv00;
 359
 360             /* Load parameters for j particles */
 361             vdwjidx0         = 3*vdwtype[jnr+0];
 362
 363             /**************************
 364              * CALCULATE INTERACTIONS *
 365              **************************/
 366
 367             if (rsq00<rcutoff2)
 368             {
 369
 370             r00              = rsq00*rinv00;
 371
 372             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 373             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 374             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 375
 376             /* BUCKINGHAM DISPERSION/REPULSION */
 377             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 378             vvdw6            = c6_00*rinvsix;
 379             br               = cexp2_00*r00;
 380             vvdwexp          = cexp1_00*exp(-br);
 381             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 382             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 383
 384             d                = r00-rswitch;
 385             d                = (d>0.0) ? d : 0.0;
 386             d2               = d*d;
 387             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 388
 389             dsw              = d2*(swF2+d*(swF3+d*swF4));
 390
 391             /* Evaluate switch function */
 392             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 393             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 394
 395             fscal            = fvdw;
 396
 397             /* Calculate temporary vectorial force */
 398             tx               = fscal*dx00;
 399             ty               = fscal*dy00;
 400             tz               = fscal*dz00;
 401
 402             /* Update vectorial force */
 403             fix0            += tx;
 404             fiy0            += ty;
 405             fiz0            += tz;
 406             f[j_coord_offset+DIM*0+XX] -= tx;
 407             f[j_coord_offset+DIM*0+YY] -= ty;
 408             f[j_coord_offset+DIM*0+ZZ] -= tz;
 409
 410             }
 411
 412             /* Inner loop uses 77 flops */
 413         }
 414         /* End of innermost loop */
 415
 416         tx = ty = tz = 0;
 417         f[i_coord_offset+DIM*0+XX] += fix0;
 418         f[i_coord_offset+DIM*0+YY] += fiy0;
 419         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 420         tx                         += fix0;
 421         ty                         += fiy0;
 422         tz                         += fiz0;
 423         fshift[i_shift_offset+XX]  += tx;
 424         fshift[i_shift_offset+YY]  += ty;
 425         fshift[i_shift_offset+ZZ]  += tz;
 426
 427         /* Increment number of inner iterations */
 428         inneriter                  += j_index_end - j_index_start;
 429
 430         /* Outer loop uses 12 flops */
 431     }
 432
 433     /* Increment number of outer iterations */
 434     outeriter        += nri;
 435
 436     /* Update outer/inner flops */
 437
 438     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*77);
 439 }