src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJ_GeomP1P1_c.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014.2015,2017,2018, 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  *
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  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/gmxlib/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_c
  49  * Electrostatics interaction: None
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecNone_VdwLJ_GeomP1P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      struct 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      = 2*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             rinvsq00         = 1.0/rsq00;
 151
 152             /* Load parameters for j particles */
 153             vdwjidx0         = 2*vdwtype[jnr+0];
 154
 155             /**************************
 156              * CALCULATE INTERACTIONS *
 157              **************************/
 158
 159             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 160             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 161
 162             /* LENNARD-JONES DISPERSION/REPULSION */
 163
 164             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 165             vvdw6            = c6_00*rinvsix;
 166             vvdw12           = c12_00*rinvsix*rinvsix;
 167             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 168             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 169
 170             /* Update potential sums from outer loop */
 171             vvdwsum         += vvdw;
 172
 173             fscal            = fvdw;
 174
 175             /* Calculate temporary vectorial force */
 176             tx               = fscal*dx00;
 177             ty               = fscal*dy00;
 178             tz               = fscal*dz00;
 179
 180             /* Update vectorial force */
 181             fix0            += tx;
 182             fiy0            += ty;
 183             fiz0            += tz;
 184             f[j_coord_offset+DIM*0+XX] -= tx;
 185             f[j_coord_offset+DIM*0+YY] -= ty;
 186             f[j_coord_offset+DIM*0+ZZ] -= tz;
 187
 188             /* Inner loop uses 32 flops */
 189         }
 190         /* End of innermost loop */
 191
 192         tx = ty = tz = 0;
 193         f[i_coord_offset+DIM*0+XX] += fix0;
 194         f[i_coord_offset+DIM*0+YY] += fiy0;
 195         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 196         tx                         += fix0;
 197         ty                         += fiy0;
 198         tz                         += fiz0;
 199         fshift[i_shift_offset+XX]  += tx;
 200         fshift[i_shift_offset+YY]  += ty;
 201         fshift[i_shift_offset+ZZ]  += tz;
 202
 203         ggid                        = gid[iidx];
 204         /* Update potential energies */
 205         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 206
 207         /* Increment number of inner iterations */
 208         inneriter                  += j_index_end - j_index_start;
 209
 210         /* Outer loop uses 13 flops */
 211     }
 212
 213     /* Increment number of outer iterations */
 214     outeriter        += nri;
 215
 216     /* Update outer/inner flops */
 217
 218     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*32);
 219 }
 220 /*
 221  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
 222  * Electrostatics interaction: None
 223  * VdW interaction:            LennardJones
 224  * Geometry:                   Particle-Particle
 225  * Calculate force/pot:        Force
 226  */
 227 void
 228 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
 229                     (t_nblist                    * gmx_restrict       nlist,
 230                      rvec                        * gmx_restrict          xx,
 231                      rvec                        * gmx_restrict          ff,
 232                      struct t_forcerec           * gmx_restrict          fr,
 233                      t_mdatoms                   * gmx_restrict     mdatoms,
 234                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 235                      t_nrnb                      * gmx_restrict        nrnb)
 236 {
 237     int              i_shift_offset,i_coord_offset,j_coord_offset;
 238     int              j_index_start,j_index_end;
 239     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 240     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 241     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 242     real             *shiftvec,*fshift,*x,*f;
 243     int              vdwioffset0;
 244     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 245     int              vdwjidx0;
 246     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 247     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 248     int              nvdwtype;
 249     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 250     int              *vdwtype;
 251     real             *vdwparam;
 252
 253     x                = xx[0];
 254     f                = ff[0];
 255
 256     nri              = nlist->nri;
 257     iinr             = nlist->iinr;
 258     jindex           = nlist->jindex;
 259     jjnr             = nlist->jjnr;
 260     shiftidx         = nlist->shift;
 261     gid              = nlist->gid;
 262     shiftvec         = fr->shift_vec[0];
 263     fshift           = fr->fshift[0];
 264     nvdwtype         = fr->ntype;
 265     vdwparam         = fr->nbfp;
 266     vdwtype          = mdatoms->typeA;
 267
 268     outeriter        = 0;
 269     inneriter        = 0;
 270
 271     /* Start outer loop over neighborlists */
 272     for(iidx=0; iidx<nri; iidx++)
 273     {
 274         /* Load shift vector for this list */
 275         i_shift_offset   = DIM*shiftidx[iidx];
 276         shX              = shiftvec[i_shift_offset+XX];
 277         shY              = shiftvec[i_shift_offset+YY];
 278         shZ              = shiftvec[i_shift_offset+ZZ];
 279
 280         /* Load limits for loop over neighbors */
 281         j_index_start    = jindex[iidx];
 282         j_index_end      = jindex[iidx+1];
 283
 284         /* Get outer coordinate index */
 285         inr              = iinr[iidx];
 286         i_coord_offset   = DIM*inr;
 287
 288         /* Load i particle coords and add shift vector */
 289         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 290         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 291         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 292
 293         fix0             = 0.0;
 294         fiy0             = 0.0;
 295         fiz0             = 0.0;
 296
 297         /* Load parameters for i particles */
 298         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 299
 300         /* Start inner kernel loop */
 301         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 302         {
 303             /* Get j neighbor index, and coordinate index */
 304             jnr              = jjnr[jidx];
 305             j_coord_offset   = DIM*jnr;
 306
 307             /* load j atom coordinates */
 308             jx0              = x[j_coord_offset+DIM*0+XX];
 309             jy0              = x[j_coord_offset+DIM*0+YY];
 310             jz0              = x[j_coord_offset+DIM*0+ZZ];
 311
 312             /* Calculate displacement vector */
 313             dx00             = ix0 - jx0;
 314             dy00             = iy0 - jy0;
 315             dz00             = iz0 - jz0;
 316
 317             /* Calculate squared distance and things based on it */
 318             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 319
 320             rinvsq00         = 1.0/rsq00;
 321
 322             /* Load parameters for j particles */
 323             vdwjidx0         = 2*vdwtype[jnr+0];
 324
 325             /**************************
 326              * CALCULATE INTERACTIONS *
 327              **************************/
 328
 329             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 330             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 331
 332             /* LENNARD-JONES DISPERSION/REPULSION */
 333
 334             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 335             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 336
 337             fscal            = fvdw;
 338
 339             /* Calculate temporary vectorial force */
 340             tx               = fscal*dx00;
 341             ty               = fscal*dy00;
 342             tz               = fscal*dz00;
 343
 344             /* Update vectorial force */
 345             fix0            += tx;
 346             fiy0            += ty;
 347             fiz0            += tz;
 348             f[j_coord_offset+DIM*0+XX] -= tx;
 349             f[j_coord_offset+DIM*0+YY] -= ty;
 350             f[j_coord_offset+DIM*0+ZZ] -= tz;
 351
 352             /* Inner loop uses 27 flops */
 353         }
 354         /* End of innermost loop */
 355
 356         tx = ty = tz = 0;
 357         f[i_coord_offset+DIM*0+XX] += fix0;
 358         f[i_coord_offset+DIM*0+YY] += fiy0;
 359         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 360         tx                         += fix0;
 361         ty                         += fiy0;
 362         tz                         += fiz0;
 363         fshift[i_shift_offset+XX]  += tx;
 364         fshift[i_shift_offset+YY]  += ty;
 365         fshift[i_shift_offset+ZZ]  += tz;
 366
 367         /* Increment number of inner iterations */
 368         inneriter                  += j_index_end - j_index_start;
 369
 370         /* Outer loop uses 12 flops */
 371     }
 372
 373     /* Increment number of outer iterations */
 374     outeriter        += nri;
 375
 376     /* Update outer/inner flops */
 377
 378     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27);
 379 }