src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_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_ElecNone_VdwLJ_GeomP1P1_VF_c
  35  * Electrostatics interaction: None
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecNone_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     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      = 2*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             rinvsq00         = 1.0/rsq00;
 137
 138             /* Load parameters for j particles */
 139             vdwjidx0         = 2*vdwtype[jnr+0];
 140
 141             /**************************
 142              * CALCULATE INTERACTIONS *
 143              **************************/
 144
 145             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 146             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 147
 148             /* LENNARD-JONES DISPERSION/REPULSION */
 149
 150             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 151             vvdw6            = c6_00*rinvsix;
 152             vvdw12           = c12_00*rinvsix*rinvsix;
 153             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 154             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 155
 156             /* Update potential sums from outer loop */
 157             vvdwsum         += vvdw;
 158
 159             fscal            = fvdw;
 160
 161             /* Calculate temporary vectorial force */
 162             tx               = fscal*dx00;
 163             ty               = fscal*dy00;
 164             tz               = fscal*dz00;
 165
 166             /* Update vectorial force */
 167             fix0            += tx;
 168             fiy0            += ty;
 169             fiz0            += tz;
 170             f[j_coord_offset+DIM*0+XX] -= tx;
 171             f[j_coord_offset+DIM*0+YY] -= ty;
 172             f[j_coord_offset+DIM*0+ZZ] -= tz;
 173
 174             /* Inner loop uses 32 flops */
 175         }
 176         /* End of innermost loop */
 177
 178         tx = ty = tz = 0;
 179         f[i_coord_offset+DIM*0+XX] += fix0;
 180         f[i_coord_offset+DIM*0+YY] += fiy0;
 181         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 182         tx                         += fix0;
 183         ty                         += fiy0;
 184         tz                         += fiz0;
 185         fshift[i_shift_offset+XX]  += tx;
 186         fshift[i_shift_offset+YY]  += ty;
 187         fshift[i_shift_offset+ZZ]  += tz;
 188
 189         ggid                        = gid[iidx];
 190         /* Update potential energies */
 191         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 192
 193         /* Increment number of inner iterations */
 194         inneriter                  += j_index_end - j_index_start;
 195
 196         /* Outer loop uses 13 flops */
 197     }
 198
 199     /* Increment number of outer iterations */
 200     outeriter        += nri;
 201
 202     /* Update outer/inner flops */
 203
 204     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*32);
 205 }
 206 /*
 207  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
 208  * Electrostatics interaction: None
 209  * VdW interaction:            LennardJones
 210  * Geometry:                   Particle-Particle
 211  * Calculate force/pot:        Force
 212  */
 213 void
 214 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
 215                     (t_nblist * gmx_restrict                nlist,
 216                      rvec * gmx_restrict                    xx,
 217                      rvec * gmx_restrict                    ff,
 218                      t_forcerec * gmx_restrict              fr,
 219                      t_mdatoms * gmx_restrict               mdatoms,
 220                      nb_kernel_data_t * gmx_restrict        kernel_data,
 221                      t_nrnb * gmx_restrict                  nrnb)
 222 {
 223     int              i_shift_offset,i_coord_offset,j_coord_offset;
 224     int              j_index_start,j_index_end;
 225     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 226     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 227     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 228     real             *shiftvec,*fshift,*x,*f;
 229     int              vdwioffset0;
 230     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 231     int              vdwjidx0;
 232     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 233     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 234     int              nvdwtype;
 235     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 236     int              *vdwtype;
 237     real             *vdwparam;
 238
 239     x                = xx[0];
 240     f                = ff[0];
 241
 242     nri              = nlist->nri;
 243     iinr             = nlist->iinr;
 244     jindex           = nlist->jindex;
 245     jjnr             = nlist->jjnr;
 246     shiftidx         = nlist->shift;
 247     gid              = nlist->gid;
 248     shiftvec         = fr->shift_vec[0];
 249     fshift           = fr->fshift[0];
 250     nvdwtype         = fr->ntype;
 251     vdwparam         = fr->nbfp;
 252     vdwtype          = mdatoms->typeA;
 253
 254     outeriter        = 0;
 255     inneriter        = 0;
 256
 257     /* Start outer loop over neighborlists */
 258     for(iidx=0; iidx<nri; iidx++)
 259     {
 260         /* Load shift vector for this list */
 261         i_shift_offset   = DIM*shiftidx[iidx];
 262         shX              = shiftvec[i_shift_offset+XX];
 263         shY              = shiftvec[i_shift_offset+YY];
 264         shZ              = shiftvec[i_shift_offset+ZZ];
 265
 266         /* Load limits for loop over neighbors */
 267         j_index_start    = jindex[iidx];
 268         j_index_end      = jindex[iidx+1];
 269
 270         /* Get outer coordinate index */
 271         inr              = iinr[iidx];
 272         i_coord_offset   = DIM*inr;
 273
 274         /* Load i particle coords and add shift vector */
 275         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 276         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 277         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 278
 279         fix0             = 0.0;
 280         fiy0             = 0.0;
 281         fiz0             = 0.0;
 282
 283         /* Load parameters for i particles */
 284         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 285
 286         /* Start inner kernel loop */
 287         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 288         {
 289             /* Get j neighbor index, and coordinate index */
 290             jnr              = jjnr[jidx];
 291             j_coord_offset   = DIM*jnr;
 292
 293             /* load j atom coordinates */
 294             jx0              = x[j_coord_offset+DIM*0+XX];
 295             jy0              = x[j_coord_offset+DIM*0+YY];
 296             jz0              = x[j_coord_offset+DIM*0+ZZ];
 297
 298             /* Calculate displacement vector */
 299             dx00             = ix0 - jx0;
 300             dy00             = iy0 - jy0;
 301             dz00             = iz0 - jz0;
 302
 303             /* Calculate squared distance and things based on it */
 304             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 305
 306             rinvsq00         = 1.0/rsq00;
 307
 308             /* Load parameters for j particles */
 309             vdwjidx0         = 2*vdwtype[jnr+0];
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 316             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 317
 318             /* LENNARD-JONES DISPERSION/REPULSION */
 319
 320             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 321             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 322
 323             fscal            = fvdw;
 324
 325             /* Calculate temporary vectorial force */
 326             tx               = fscal*dx00;
 327             ty               = fscal*dy00;
 328             tz               = fscal*dz00;
 329
 330             /* Update vectorial force */
 331             fix0            += tx;
 332             fiy0            += ty;
 333             fiz0            += tz;
 334             f[j_coord_offset+DIM*0+XX] -= tx;
 335             f[j_coord_offset+DIM*0+YY] -= ty;
 336             f[j_coord_offset+DIM*0+ZZ] -= tz;
 337
 338             /* Inner loop uses 27 flops */
 339         }
 340         /* End of innermost loop */
 341
 342         tx = ty = tz = 0;
 343         f[i_coord_offset+DIM*0+XX] += fix0;
 344         f[i_coord_offset+DIM*0+YY] += fiy0;
 345         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 346         tx                         += fix0;
 347         ty                         += fiy0;
 348         tz                         += fiz0;
 349         fshift[i_shift_offset+XX]  += tx;
 350         fshift[i_shift_offset+YY]  += ty;
 351         fshift[i_shift_offset+ZZ]  += tz;
 352
 353         /* Increment number of inner iterations */
 354         inneriter                  += j_index_end - j_index_start;
 355
 356         /* Outer loop uses 12 flops */
 357     }
 358
 359     /* Increment number of outer iterations */
 360     outeriter        += nri;
 361
 362     /* Update outer/inner flops */
 363
 364     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27);
 365 }