src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJ_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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_c
  51  * Electrostatics interaction: None
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_c
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      t_forcerec                  * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     int              i_shift_offset,i_coord_offset,j_coord_offset;
  67     int              j_index_start,j_index_end;
  68     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  69     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  70     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  71     real             *shiftvec,*fshift,*x,*f;
  72     int              vdwioffset0;
  73     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     int              vdwjidx0;
  75     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  77     int              nvdwtype;
  78     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  79     int              *vdwtype;
  80     real             *vdwparam;
  81
  82     x                = xx[0];
  83     f                = ff[0];
  84
  85     nri              = nlist->nri;
  86     iinr             = nlist->iinr;
  87     jindex           = nlist->jindex;
  88     jjnr             = nlist->jjnr;
  89     shiftidx         = nlist->shift;
  90     gid              = nlist->gid;
  91     shiftvec         = fr->shift_vec[0];
  92     fshift           = fr->fshift[0];
  93     nvdwtype         = fr->ntype;
  94     vdwparam         = fr->nbfp;
  95     vdwtype          = mdatoms->typeA;
  96
  97     outeriter        = 0;
  98     inneriter        = 0;
  99
 100     /* Start outer loop over neighborlists */
 101     for(iidx=0; iidx<nri; iidx++)
 102     {
 103         /* Load shift vector for this list */
 104         i_shift_offset   = DIM*shiftidx[iidx];
 105         shX              = shiftvec[i_shift_offset+XX];
 106         shY              = shiftvec[i_shift_offset+YY];
 107         shZ              = shiftvec[i_shift_offset+ZZ];
 108
 109         /* Load limits for loop over neighbors */
 110         j_index_start    = jindex[iidx];
 111         j_index_end      = jindex[iidx+1];
 112
 113         /* Get outer coordinate index */
 114         inr              = iinr[iidx];
 115         i_coord_offset   = DIM*inr;
 116
 117         /* Load i particle coords and add shift vector */
 118         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 119         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 120         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 121
 122         fix0             = 0.0;
 123         fiy0             = 0.0;
 124         fiz0             = 0.0;
 125
 126         /* Load parameters for i particles */
 127         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 128
 129         /* Reset potential sums */
 130         vvdwsum          = 0.0;
 131
 132         /* Start inner kernel loop */
 133         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 134         {
 135             /* Get j neighbor index, and coordinate index */
 136             jnr              = jjnr[jidx];
 137             j_coord_offset   = DIM*jnr;
 138
 139             /* load j atom coordinates */
 140             jx0              = x[j_coord_offset+DIM*0+XX];
 141             jy0              = x[j_coord_offset+DIM*0+YY];
 142             jz0              = x[j_coord_offset+DIM*0+ZZ];
 143
 144             /* Calculate displacement vector */
 145             dx00             = ix0 - jx0;
 146             dy00             = iy0 - jy0;
 147             dz00             = iz0 - jz0;
 148
 149             /* Calculate squared distance and things based on it */
 150             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 151
 152             rinvsq00         = 1.0/rsq00;
 153
 154             /* Load parameters for j particles */
 155             vdwjidx0         = 2*vdwtype[jnr+0];
 156
 157             /**************************
 158              * CALCULATE INTERACTIONS *
 159              **************************/
 160
 161             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 162             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 163
 164             /* LENNARD-JONES DISPERSION/REPULSION */
 165
 166             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 167             vvdw6            = c6_00*rinvsix;
 168             vvdw12           = c12_00*rinvsix*rinvsix;
 169             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 170             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 171
 172             /* Update potential sums from outer loop */
 173             vvdwsum         += vvdw;
 174
 175             fscal            = fvdw;
 176
 177             /* Calculate temporary vectorial force */
 178             tx               = fscal*dx00;
 179             ty               = fscal*dy00;
 180             tz               = fscal*dz00;
 181
 182             /* Update vectorial force */
 183             fix0            += tx;
 184             fiy0            += ty;
 185             fiz0            += tz;
 186             f[j_coord_offset+DIM*0+XX] -= tx;
 187             f[j_coord_offset+DIM*0+YY] -= ty;
 188             f[j_coord_offset+DIM*0+ZZ] -= tz;
 189
 190             /* Inner loop uses 32 flops */
 191         }
 192         /* End of innermost loop */
 193
 194         tx = ty = tz = 0;
 195         f[i_coord_offset+DIM*0+XX] += fix0;
 196         f[i_coord_offset+DIM*0+YY] += fiy0;
 197         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 198         tx                         += fix0;
 199         ty                         += fiy0;
 200         tz                         += fiz0;
 201         fshift[i_shift_offset+XX]  += tx;
 202         fshift[i_shift_offset+YY]  += ty;
 203         fshift[i_shift_offset+ZZ]  += tz;
 204
 205         ggid                        = gid[iidx];
 206         /* Update potential energies */
 207         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 208
 209         /* Increment number of inner iterations */
 210         inneriter                  += j_index_end - j_index_start;
 211
 212         /* Outer loop uses 13 flops */
 213     }
 214
 215     /* Increment number of outer iterations */
 216     outeriter        += nri;
 217
 218     /* Update outer/inner flops */
 219
 220     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*32);
 221 }
 222 /*
 223  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
 224  * Electrostatics interaction: None
 225  * VdW interaction:            LennardJones
 226  * Geometry:                   Particle-Particle
 227  * Calculate force/pot:        Force
 228  */
 229 void
 230 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
 231                     (t_nblist                    * gmx_restrict       nlist,
 232                      rvec                        * gmx_restrict          xx,
 233                      rvec                        * gmx_restrict          ff,
 234                      t_forcerec                  * gmx_restrict          fr,
 235                      t_mdatoms                   * gmx_restrict     mdatoms,
 236                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 237                      t_nrnb                      * gmx_restrict        nrnb)
 238 {
 239     int              i_shift_offset,i_coord_offset,j_coord_offset;
 240     int              j_index_start,j_index_end;
 241     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 242     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 243     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 244     real             *shiftvec,*fshift,*x,*f;
 245     int              vdwioffset0;
 246     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 247     int              vdwjidx0;
 248     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 249     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 250     int              nvdwtype;
 251     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 252     int              *vdwtype;
 253     real             *vdwparam;
 254
 255     x                = xx[0];
 256     f                = ff[0];
 257
 258     nri              = nlist->nri;
 259     iinr             = nlist->iinr;
 260     jindex           = nlist->jindex;
 261     jjnr             = nlist->jjnr;
 262     shiftidx         = nlist->shift;
 263     gid              = nlist->gid;
 264     shiftvec         = fr->shift_vec[0];
 265     fshift           = fr->fshift[0];
 266     nvdwtype         = fr->ntype;
 267     vdwparam         = fr->nbfp;
 268     vdwtype          = mdatoms->typeA;
 269
 270     outeriter        = 0;
 271     inneriter        = 0;
 272
 273     /* Start outer loop over neighborlists */
 274     for(iidx=0; iidx<nri; iidx++)
 275     {
 276         /* Load shift vector for this list */
 277         i_shift_offset   = DIM*shiftidx[iidx];
 278         shX              = shiftvec[i_shift_offset+XX];
 279         shY              = shiftvec[i_shift_offset+YY];
 280         shZ              = shiftvec[i_shift_offset+ZZ];
 281
 282         /* Load limits for loop over neighbors */
 283         j_index_start    = jindex[iidx];
 284         j_index_end      = jindex[iidx+1];
 285
 286         /* Get outer coordinate index */
 287         inr              = iinr[iidx];
 288         i_coord_offset   = DIM*inr;
 289
 290         /* Load i particle coords and add shift vector */
 291         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 292         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 293         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 294
 295         fix0             = 0.0;
 296         fiy0             = 0.0;
 297         fiz0             = 0.0;
 298
 299         /* Load parameters for i particles */
 300         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 301
 302         /* Start inner kernel loop */
 303         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 304         {
 305             /* Get j neighbor index, and coordinate index */
 306             jnr              = jjnr[jidx];
 307             j_coord_offset   = DIM*jnr;
 308
 309             /* load j atom coordinates */
 310             jx0              = x[j_coord_offset+DIM*0+XX];
 311             jy0              = x[j_coord_offset+DIM*0+YY];
 312             jz0              = x[j_coord_offset+DIM*0+ZZ];
 313
 314             /* Calculate displacement vector */
 315             dx00             = ix0 - jx0;
 316             dy00             = iy0 - jy0;
 317             dz00             = iz0 - jz0;
 318
 319             /* Calculate squared distance and things based on it */
 320             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 321
 322             rinvsq00         = 1.0/rsq00;
 323
 324             /* Load parameters for j particles */
 325             vdwjidx0         = 2*vdwtype[jnr+0];
 326
 327             /**************************
 328              * CALCULATE INTERACTIONS *
 329              **************************/
 330
 331             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 332             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 333
 334             /* LENNARD-JONES DISPERSION/REPULSION */
 335
 336             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 337             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 338
 339             fscal            = fvdw;
 340
 341             /* Calculate temporary vectorial force */
 342             tx               = fscal*dx00;
 343             ty               = fscal*dy00;
 344             tz               = fscal*dz00;
 345
 346             /* Update vectorial force */
 347             fix0            += tx;
 348             fiy0            += ty;
 349             fiz0            += tz;
 350             f[j_coord_offset+DIM*0+XX] -= tx;
 351             f[j_coord_offset+DIM*0+YY] -= ty;
 352             f[j_coord_offset+DIM*0+ZZ] -= tz;
 353
 354             /* Inner loop uses 27 flops */
 355         }
 356         /* End of innermost loop */
 357
 358         tx = ty = tz = 0;
 359         f[i_coord_offset+DIM*0+XX] += fix0;
 360         f[i_coord_offset+DIM*0+YY] += fiy0;
 361         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 362         tx                         += fix0;
 363         ty                         += fiy0;
 364         tz                         += fiz0;
 365         fshift[i_shift_offset+XX]  += tx;
 366         fshift[i_shift_offset+YY]  += ty;
 367         fshift[i_shift_offset+ZZ]  += tz;
 368
 369         /* Increment number of inner iterations */
 370         inneriter                  += j_index_end - j_index_start;
 371
 372         /* Outer loop uses 12 flops */
 373     }
 374
 375     /* Increment number of outer iterations */
 376     outeriter        += nri;
 377
 378     /* Update outer/inner flops */
 379
 380     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27);
 381 }