src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwBham_GeomP1P1_c.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBham_GeomP1P1_VF_c
  49  * Electrostatics interaction: None
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecNone_VdwBham_GeomP1P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      t_forcerec                  * gmx_restrict          fr,
  60                      t_mdatoms                   * gmx_restrict     mdatoms,
  61                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  62                      t_nrnb                      * gmx_restrict        nrnb)
  63 {
  64     int              i_shift_offset,i_coord_offset,j_coord_offset;
  65     int              j_index_start,j_index_end;
  66     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  67     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  68     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  69     real             *shiftvec,*fshift,*x,*f;
  70     int              vdwioffset0;
  71     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     int              vdwjidx0;
  73     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  75     int              nvdwtype;
  76     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  77     int              *vdwtype;
  78     real             *vdwparam;
  79
  80     x                = xx[0];
  81     f                = ff[0];
  82
  83     nri              = nlist->nri;
  84     iinr             = nlist->iinr;
  85     jindex           = nlist->jindex;
  86     jjnr             = nlist->jjnr;
  87     shiftidx         = nlist->shift;
  88     gid              = nlist->gid;
  89     shiftvec         = fr->shift_vec[0];
  90     fshift           = fr->fshift[0];
  91     nvdwtype         = fr->ntype;
  92     vdwparam         = fr->nbfp;
  93     vdwtype          = mdatoms->typeA;
  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             r00              = rsq00*rinv00;
 162
 163             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 164             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 165             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 166
 167             /* BUCKINGHAM DISPERSION/REPULSION */
 168             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 169             vvdw6            = c6_00*rinvsix;
 170             br               = cexp2_00*r00;
 171             vvdwexp          = cexp1_00*exp(-br);
 172             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 173             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 174
 175             /* Update potential sums from outer loop */
 176             vvdwsum         += vvdw;
 177
 178             fscal            = fvdw;
 179
 180             /* Calculate temporary vectorial force */
 181             tx               = fscal*dx00;
 182             ty               = fscal*dy00;
 183             tz               = fscal*dz00;
 184
 185             /* Update vectorial force */
 186             fix0            += tx;
 187             fiy0            += ty;
 188             fiz0            += tz;
 189             f[j_coord_offset+DIM*0+XX] -= tx;
 190             f[j_coord_offset+DIM*0+YY] -= ty;
 191             f[j_coord_offset+DIM*0+ZZ] -= tz;
 192
 193             /* Inner loop uses 61 flops */
 194         }
 195         /* End of innermost loop */
 196
 197         tx = ty = tz = 0;
 198         f[i_coord_offset+DIM*0+XX] += fix0;
 199         f[i_coord_offset+DIM*0+YY] += fiy0;
 200         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 201         tx                         += fix0;
 202         ty                         += fiy0;
 203         tz                         += fiz0;
 204         fshift[i_shift_offset+XX]  += tx;
 205         fshift[i_shift_offset+YY]  += ty;
 206         fshift[i_shift_offset+ZZ]  += tz;
 207
 208         ggid                        = gid[iidx];
 209         /* Update potential energies */
 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 13 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_VDW_VF,outeriter*13 + inneriter*61);
 224 }
 225 /*
 226  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
 227  * Electrostatics interaction: None
 228  * VdW interaction:            Buckingham
 229  * Geometry:                   Particle-Particle
 230  * Calculate force/pot:        Force
 231  */
 232 void
 233 nb_kernel_ElecNone_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_unused * 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     int              nvdwtype;
 254     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 255     int              *vdwtype;
 256     real             *vdwparam;
 257
 258     x                = xx[0];
 259     f                = ff[0];
 260
 261     nri              = nlist->nri;
 262     iinr             = nlist->iinr;
 263     jindex           = nlist->jindex;
 264     jjnr             = nlist->jjnr;
 265     shiftidx         = nlist->shift;
 266     gid              = nlist->gid;
 267     shiftvec         = fr->shift_vec[0];
 268     fshift           = fr->fshift[0];
 269     nvdwtype         = fr->ntype;
 270     vdwparam         = fr->nbfp;
 271     vdwtype          = mdatoms->typeA;
 272
 273     outeriter        = 0;
 274     inneriter        = 0;
 275
 276     /* Start outer loop over neighborlists */
 277     for(iidx=0; iidx<nri; iidx++)
 278     {
 279         /* Load shift vector for this list */
 280         i_shift_offset   = DIM*shiftidx[iidx];
 281         shX              = shiftvec[i_shift_offset+XX];
 282         shY              = shiftvec[i_shift_offset+YY];
 283         shZ              = shiftvec[i_shift_offset+ZZ];
 284
 285         /* Load limits for loop over neighbors */
 286         j_index_start    = jindex[iidx];
 287         j_index_end      = jindex[iidx+1];
 288
 289         /* Get outer coordinate index */
 290         inr              = iinr[iidx];
 291         i_coord_offset   = DIM*inr;
 292
 293         /* Load i particle coords and add shift vector */
 294         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 295         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 296         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 297
 298         fix0             = 0.0;
 299         fiy0             = 0.0;
 300         fiz0             = 0.0;
 301
 302         /* Load parameters for i particles */
 303         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 304
 305         /* Start inner kernel loop */
 306         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 307         {
 308             /* Get j neighbor index, and coordinate index */
 309             jnr              = jjnr[jidx];
 310             j_coord_offset   = DIM*jnr;
 311
 312             /* load j atom coordinates */
 313             jx0              = x[j_coord_offset+DIM*0+XX];
 314             jy0              = x[j_coord_offset+DIM*0+YY];
 315             jz0              = x[j_coord_offset+DIM*0+ZZ];
 316
 317             /* Calculate displacement vector */
 318             dx00             = ix0 - jx0;
 319             dy00             = iy0 - jy0;
 320             dz00             = iz0 - jz0;
 321
 322             /* Calculate squared distance and things based on it */
 323             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 324
 325             rinv00           = gmx_invsqrt(rsq00);
 326
 327             rinvsq00         = rinv00*rinv00;
 328
 329             /* Load parameters for j particles */
 330             vdwjidx0         = 3*vdwtype[jnr+0];
 331
 332             /**************************
 333              * CALCULATE INTERACTIONS *
 334              **************************/
 335
 336             r00              = rsq00*rinv00;
 337
 338             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 339             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 340             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 341
 342             /* BUCKINGHAM DISPERSION/REPULSION */
 343             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 344             vvdw6            = c6_00*rinvsix;
 345             br               = cexp2_00*r00;
 346             vvdwexp          = cexp1_00*exp(-br);
 347             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 348
 349             fscal            = fvdw;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = fscal*dx00;
 353             ty               = fscal*dy00;
 354             tz               = fscal*dz00;
 355
 356             /* Update vectorial force */
 357             fix0            += tx;
 358             fiy0            += ty;
 359             fiz0            += tz;
 360             f[j_coord_offset+DIM*0+XX] -= tx;
 361             f[j_coord_offset+DIM*0+YY] -= ty;
 362             f[j_coord_offset+DIM*0+ZZ] -= tz;
 363
 364             /* Inner loop uses 58 flops */
 365         }
 366         /* End of innermost loop */
 367
 368         tx = ty = tz = 0;
 369         f[i_coord_offset+DIM*0+XX] += fix0;
 370         f[i_coord_offset+DIM*0+YY] += fiy0;
 371         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 372         tx                         += fix0;
 373         ty                         += fiy0;
 374         tz                         += fiz0;
 375         fshift[i_shift_offset+XX]  += tx;
 376         fshift[i_shift_offset+YY]  += ty;
 377         fshift[i_shift_offset+ZZ]  += tz;
 378
 379         /* Increment number of inner iterations */
 380         inneriter                  += j_index_end - j_index_start;
 381
 382         /* Outer loop uses 12 flops */
 383     }
 384
 385     /* Increment number of outer iterations */
 386     outeriter        += nri;
 387
 388     /* Update outer/inner flops */
 389
 390     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);
 391 }