src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwBham_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_VdwBham_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_VdwBham_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
  66     x                = xx[0];
  67     f                = ff[0];
  68
  69     nri              = nlist->nri;
  70     iinr             = nlist->iinr;
  71     jindex           = nlist->jindex;
  72     jjnr             = nlist->jjnr;
  73     shiftidx         = nlist->shift;
  74     gid              = nlist->gid;
  75     shiftvec         = fr->shift_vec[0];
  76     fshift           = fr->fshift[0];
  77     nvdwtype         = fr->ntype;
  78     vdwparam         = fr->nbfp;
  79     vdwtype          = mdatoms->typeA;
  80
  81     outeriter        = 0;
  82     inneriter        = 0;
  83
  84     /* Start outer loop over neighborlists */
  85     for(iidx=0; iidx<nri; iidx++)
  86     {
  87         /* Load shift vector for this list */
  88         i_shift_offset   = DIM*shiftidx[iidx];
  89         shX              = shiftvec[i_shift_offset+XX];
  90         shY              = shiftvec[i_shift_offset+YY];
  91         shZ              = shiftvec[i_shift_offset+ZZ];
  92
  93         /* Load limits for loop over neighbors */
  94         j_index_start    = jindex[iidx];
  95         j_index_end      = jindex[iidx+1];
  96
  97         /* Get outer coordinate index */
  98         inr              = iinr[iidx];
  99         i_coord_offset   = DIM*inr;
 100
 101         /* Load i particle coords and add shift vector */
 102         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 103         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 104         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 105
 106         fix0             = 0.0;
 107         fiy0             = 0.0;
 108         fiz0             = 0.0;
 109
 110         /* Load parameters for i particles */
 111         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 112
 113         /* Reset potential sums */
 114         vvdwsum          = 0.0;
 115
 116         /* Start inner kernel loop */
 117         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 118         {
 119             /* Get j neighbor index, and coordinate index */
 120             jnr              = jjnr[jidx];
 121             j_coord_offset   = DIM*jnr;
 122
 123             /* load j atom coordinates */
 124             jx0              = x[j_coord_offset+DIM*0+XX];
 125             jy0              = x[j_coord_offset+DIM*0+YY];
 126             jz0              = x[j_coord_offset+DIM*0+ZZ];
 127
 128             /* Calculate displacement vector */
 129             dx00             = ix0 - jx0;
 130             dy00             = iy0 - jy0;
 131             dz00             = iz0 - jz0;
 132
 133             /* Calculate squared distance and things based on it */
 134             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 135
 136             rinv00           = gmx_invsqrt(rsq00);
 137
 138             rinvsq00         = rinv00*rinv00;
 139
 140             /* Load parameters for j particles */
 141             vdwjidx0         = 3*vdwtype[jnr+0];
 142
 143             /**************************
 144              * CALCULATE INTERACTIONS *
 145              **************************/
 146
 147             r00              = rsq00*rinv00;
 148
 149             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 150             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 151             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 152
 153             /* BUCKINGHAM DISPERSION/REPULSION */
 154             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 155             vvdw6            = c6_00*rinvsix;
 156             br               = cexp2_00*r00;
 157             vvdwexp          = cexp1_00*exp(-br);
 158             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 159             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 160
 161             /* Update potential sums from outer loop */
 162             vvdwsum         += vvdw;
 163
 164             fscal            = fvdw;
 165
 166             /* Calculate temporary vectorial force */
 167             tx               = fscal*dx00;
 168             ty               = fscal*dy00;
 169             tz               = fscal*dz00;
 170
 171             /* Update vectorial force */
 172             fix0            += tx;
 173             fiy0            += ty;
 174             fiz0            += tz;
 175             f[j_coord_offset+DIM*0+XX] -= tx;
 176             f[j_coord_offset+DIM*0+YY] -= ty;
 177             f[j_coord_offset+DIM*0+ZZ] -= tz;
 178
 179             /* Inner loop uses 61 flops */
 180         }
 181         /* End of innermost loop */
 182
 183         tx = ty = tz = 0;
 184         f[i_coord_offset+DIM*0+XX] += fix0;
 185         f[i_coord_offset+DIM*0+YY] += fiy0;
 186         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 187         tx                         += fix0;
 188         ty                         += fiy0;
 189         tz                         += fiz0;
 190         fshift[i_shift_offset+XX]  += tx;
 191         fshift[i_shift_offset+YY]  += ty;
 192         fshift[i_shift_offset+ZZ]  += tz;
 193
 194         ggid                        = gid[iidx];
 195         /* Update potential energies */
 196         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 197
 198         /* Increment number of inner iterations */
 199         inneriter                  += j_index_end - j_index_start;
 200
 201         /* Outer loop uses 13 flops */
 202     }
 203
 204     /* Increment number of outer iterations */
 205     outeriter        += nri;
 206
 207     /* Update outer/inner flops */
 208
 209     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*61);
 210 }
 211 /*
 212  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
 213  * Electrostatics interaction: None
 214  * VdW interaction:            Buckingham
 215  * Geometry:                   Particle-Particle
 216  * Calculate force/pot:        Force
 217  */
 218 void
 219 nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
 220                     (t_nblist * gmx_restrict                nlist,
 221                      rvec * gmx_restrict                    xx,
 222                      rvec * gmx_restrict                    ff,
 223                      t_forcerec * gmx_restrict              fr,
 224                      t_mdatoms * gmx_restrict               mdatoms,
 225                      nb_kernel_data_t * gmx_restrict        kernel_data,
 226                      t_nrnb * gmx_restrict                  nrnb)
 227 {
 228     int              i_shift_offset,i_coord_offset,j_coord_offset;
 229     int              j_index_start,j_index_end;
 230     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 231     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 232     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 233     real             *shiftvec,*fshift,*x,*f;
 234     int              vdwioffset0;
 235     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 236     int              vdwjidx0;
 237     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 238     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 239     int              nvdwtype;
 240     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 241     int              *vdwtype;
 242     real             *vdwparam;
 243
 244     x                = xx[0];
 245     f                = ff[0];
 246
 247     nri              = nlist->nri;
 248     iinr             = nlist->iinr;
 249     jindex           = nlist->jindex;
 250     jjnr             = nlist->jjnr;
 251     shiftidx         = nlist->shift;
 252     gid              = nlist->gid;
 253     shiftvec         = fr->shift_vec[0];
 254     fshift           = fr->fshift[0];
 255     nvdwtype         = fr->ntype;
 256     vdwparam         = fr->nbfp;
 257     vdwtype          = mdatoms->typeA;
 258
 259     outeriter        = 0;
 260     inneriter        = 0;
 261
 262     /* Start outer loop over neighborlists */
 263     for(iidx=0; iidx<nri; iidx++)
 264     {
 265         /* Load shift vector for this list */
 266         i_shift_offset   = DIM*shiftidx[iidx];
 267         shX              = shiftvec[i_shift_offset+XX];
 268         shY              = shiftvec[i_shift_offset+YY];
 269         shZ              = shiftvec[i_shift_offset+ZZ];
 270
 271         /* Load limits for loop over neighbors */
 272         j_index_start    = jindex[iidx];
 273         j_index_end      = jindex[iidx+1];
 274
 275         /* Get outer coordinate index */
 276         inr              = iinr[iidx];
 277         i_coord_offset   = DIM*inr;
 278
 279         /* Load i particle coords and add shift vector */
 280         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 281         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 282         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 283
 284         fix0             = 0.0;
 285         fiy0             = 0.0;
 286         fiz0             = 0.0;
 287
 288         /* Load parameters for i particles */
 289         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 290
 291         /* Start inner kernel loop */
 292         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 293         {
 294             /* Get j neighbor index, and coordinate index */
 295             jnr              = jjnr[jidx];
 296             j_coord_offset   = DIM*jnr;
 297
 298             /* load j atom coordinates */
 299             jx0              = x[j_coord_offset+DIM*0+XX];
 300             jy0              = x[j_coord_offset+DIM*0+YY];
 301             jz0              = x[j_coord_offset+DIM*0+ZZ];
 302
 303             /* Calculate displacement vector */
 304             dx00             = ix0 - jx0;
 305             dy00             = iy0 - jy0;
 306             dz00             = iz0 - jz0;
 307
 308             /* Calculate squared distance and things based on it */
 309             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 310
 311             rinv00           = gmx_invsqrt(rsq00);
 312
 313             rinvsq00         = rinv00*rinv00;
 314
 315             /* Load parameters for j particles */
 316             vdwjidx0         = 3*vdwtype[jnr+0];
 317
 318             /**************************
 319              * CALCULATE INTERACTIONS *
 320              **************************/
 321
 322             r00              = rsq00*rinv00;
 323
 324             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 325             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 326             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 327
 328             /* BUCKINGHAM DISPERSION/REPULSION */
 329             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 330             vvdw6            = c6_00*rinvsix;
 331             br               = cexp2_00*r00;
 332             vvdwexp          = cexp1_00*exp(-br);
 333             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 334
 335             fscal            = fvdw;
 336
 337             /* Calculate temporary vectorial force */
 338             tx               = fscal*dx00;
 339             ty               = fscal*dy00;
 340             tz               = fscal*dz00;
 341
 342             /* Update vectorial force */
 343             fix0            += tx;
 344             fiy0            += ty;
 345             fiz0            += tz;
 346             f[j_coord_offset+DIM*0+XX] -= tx;
 347             f[j_coord_offset+DIM*0+YY] -= ty;
 348             f[j_coord_offset+DIM*0+ZZ] -= tz;
 349
 350             /* Inner loop uses 58 flops */
 351         }
 352         /* End of innermost loop */
 353
 354         tx = ty = tz = 0;
 355         f[i_coord_offset+DIM*0+XX] += fix0;
 356         f[i_coord_offset+DIM*0+YY] += fiy0;
 357         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 358         tx                         += fix0;
 359         ty                         += fiy0;
 360         tz                         += fiz0;
 361         fshift[i_shift_offset+XX]  += tx;
 362         fshift[i_shift_offset+YY]  += ty;
 363         fshift[i_shift_offset+ZZ]  += tz;
 364
 365         /* Increment number of inner iterations */
 366         inneriter                  += j_index_end - j_index_start;
 367
 368         /* Outer loop uses 12 flops */
 369     }
 370
 371     /* Increment number of outer iterations */
 372     outeriter        += nri;
 373
 374     /* Update outer/inner flops */
 375
 376     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);
 377 }