src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecCoul_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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  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_ElecCoul_VdwLJ_GeomP1P1_VF_c
  51  * Electrostatics interaction: Coulomb
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecCoul_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     real             velec,felec,velecsum,facel,crf,krf,krf2;
  78     real             *charge;
  79     int              nvdwtype;
  80     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  81     int              *vdwtype;
  82     real             *vdwparam;
  83
  84     x                = xx[0];
  85     f                = ff[0];
  86
  87     nri              = nlist->nri;
  88     iinr             = nlist->iinr;
  89     jindex           = nlist->jindex;
  90     jjnr             = nlist->jjnr;
  91     shiftidx         = nlist->shift;
  92     gid              = nlist->gid;
  93     shiftvec         = fr->shift_vec[0];
  94     fshift           = fr->fshift[0];
  95     facel            = fr->epsfac;
  96     charge           = mdatoms->chargeA;
  97     nvdwtype         = fr->ntype;
  98     vdwparam         = fr->nbfp;
  99     vdwtype          = mdatoms->typeA;
 100
 101     outeriter        = 0;
 102     inneriter        = 0;
 103
 104     /* Start outer loop over neighborlists */
 105     for(iidx=0; iidx<nri; iidx++)
 106     {
 107         /* Load shift vector for this list */
 108         i_shift_offset   = DIM*shiftidx[iidx];
 109         shX              = shiftvec[i_shift_offset+XX];
 110         shY              = shiftvec[i_shift_offset+YY];
 111         shZ              = shiftvec[i_shift_offset+ZZ];
 112
 113         /* Load limits for loop over neighbors */
 114         j_index_start    = jindex[iidx];
 115         j_index_end      = jindex[iidx+1];
 116
 117         /* Get outer coordinate index */
 118         inr              = iinr[iidx];
 119         i_coord_offset   = DIM*inr;
 120
 121         /* Load i particle coords and add shift vector */
 122         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 123         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 124         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 125
 126         fix0             = 0.0;
 127         fiy0             = 0.0;
 128         fiz0             = 0.0;
 129
 130         /* Load parameters for i particles */
 131         iq0              = facel*charge[inr+0];
 132         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 133
 134         /* Reset potential sums */
 135         velecsum         = 0.0;
 136         vvdwsum          = 0.0;
 137
 138         /* Start inner kernel loop */
 139         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 140         {
 141             /* Get j neighbor index, and coordinate index */
 142             jnr              = jjnr[jidx];
 143             j_coord_offset   = DIM*jnr;
 144
 145             /* load j atom coordinates */
 146             jx0              = x[j_coord_offset+DIM*0+XX];
 147             jy0              = x[j_coord_offset+DIM*0+YY];
 148             jz0              = x[j_coord_offset+DIM*0+ZZ];
 149
 150             /* Calculate displacement vector */
 151             dx00             = ix0 - jx0;
 152             dy00             = iy0 - jy0;
 153             dz00             = iz0 - jz0;
 154
 155             /* Calculate squared distance and things based on it */
 156             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 157
 158             rinv00           = gmx_invsqrt(rsq00);
 159
 160             rinvsq00         = rinv00*rinv00;
 161
 162             /* Load parameters for j particles */
 163             jq0              = charge[jnr+0];
 164             vdwjidx0         = 2*vdwtype[jnr+0];
 165
 166             /**************************
 167              * CALCULATE INTERACTIONS *
 168              **************************/
 169
 170             qq00             = iq0*jq0;
 171             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 172             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 173
 174             /* COULOMB ELECTROSTATICS */
 175             velec            = qq00*rinv00;
 176             felec            = velec*rinvsq00;
 177
 178             /* LENNARD-JONES DISPERSION/REPULSION */
 179
 180             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 181             vvdw6            = c6_00*rinvsix;
 182             vvdw12           = c12_00*rinvsix*rinvsix;
 183             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 184             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 185
 186             /* Update potential sums from outer loop */
 187             velecsum        += velec;
 188             vvdwsum         += vvdw;
 189
 190             fscal            = felec+fvdw;
 191
 192             /* Calculate temporary vectorial force */
 193             tx               = fscal*dx00;
 194             ty               = fscal*dy00;
 195             tz               = fscal*dz00;
 196
 197             /* Update vectorial force */
 198             fix0            += tx;
 199             fiy0            += ty;
 200             fiz0            += tz;
 201             f[j_coord_offset+DIM*0+XX] -= tx;
 202             f[j_coord_offset+DIM*0+YY] -= ty;
 203             f[j_coord_offset+DIM*0+ZZ] -= tz;
 204
 205             /* Inner loop uses 40 flops */
 206         }
 207         /* End of innermost loop */
 208
 209         tx = ty = tz = 0;
 210         f[i_coord_offset+DIM*0+XX] += fix0;
 211         f[i_coord_offset+DIM*0+YY] += fiy0;
 212         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 213         tx                         += fix0;
 214         ty                         += fiy0;
 215         tz                         += fiz0;
 216         fshift[i_shift_offset+XX]  += tx;
 217         fshift[i_shift_offset+YY]  += ty;
 218         fshift[i_shift_offset+ZZ]  += tz;
 219
 220         ggid                        = gid[iidx];
 221         /* Update potential energies */
 222         kernel_data->energygrp_elec[ggid] += velecsum;
 223         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 224
 225         /* Increment number of inner iterations */
 226         inneriter                  += j_index_end - j_index_start;
 227
 228         /* Outer loop uses 15 flops */
 229     }
 230
 231     /* Increment number of outer iterations */
 232     outeriter        += nri;
 233
 234     /* Update outer/inner flops */
 235
 236     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*40);
 237 }
 238 /*
 239  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_c
 240  * Electrostatics interaction: Coulomb
 241  * VdW interaction:            LennardJones
 242  * Geometry:                   Particle-Particle
 243  * Calculate force/pot:        Force
 244  */
 245 void
 246 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_c
 247                     (t_nblist                    * gmx_restrict       nlist,
 248                      rvec                        * gmx_restrict          xx,
 249                      rvec                        * gmx_restrict          ff,
 250                      t_forcerec                  * gmx_restrict          fr,
 251                      t_mdatoms                   * gmx_restrict     mdatoms,
 252                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 253                      t_nrnb                      * gmx_restrict        nrnb)
 254 {
 255     int              i_shift_offset,i_coord_offset,j_coord_offset;
 256     int              j_index_start,j_index_end;
 257     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 258     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 259     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 260     real             *shiftvec,*fshift,*x,*f;
 261     int              vdwioffset0;
 262     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 263     int              vdwjidx0;
 264     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 265     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 266     real             velec,felec,velecsum,facel,crf,krf,krf2;
 267     real             *charge;
 268     int              nvdwtype;
 269     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 270     int              *vdwtype;
 271     real             *vdwparam;
 272
 273     x                = xx[0];
 274     f                = ff[0];
 275
 276     nri              = nlist->nri;
 277     iinr             = nlist->iinr;
 278     jindex           = nlist->jindex;
 279     jjnr             = nlist->jjnr;
 280     shiftidx         = nlist->shift;
 281     gid              = nlist->gid;
 282     shiftvec         = fr->shift_vec[0];
 283     fshift           = fr->fshift[0];
 284     facel            = fr->epsfac;
 285     charge           = mdatoms->chargeA;
 286     nvdwtype         = fr->ntype;
 287     vdwparam         = fr->nbfp;
 288     vdwtype          = mdatoms->typeA;
 289
 290     outeriter        = 0;
 291     inneriter        = 0;
 292
 293     /* Start outer loop over neighborlists */
 294     for(iidx=0; iidx<nri; iidx++)
 295     {
 296         /* Load shift vector for this list */
 297         i_shift_offset   = DIM*shiftidx[iidx];
 298         shX              = shiftvec[i_shift_offset+XX];
 299         shY              = shiftvec[i_shift_offset+YY];
 300         shZ              = shiftvec[i_shift_offset+ZZ];
 301
 302         /* Load limits for loop over neighbors */
 303         j_index_start    = jindex[iidx];
 304         j_index_end      = jindex[iidx+1];
 305
 306         /* Get outer coordinate index */
 307         inr              = iinr[iidx];
 308         i_coord_offset   = DIM*inr;
 309
 310         /* Load i particle coords and add shift vector */
 311         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 312         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 313         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 314
 315         fix0             = 0.0;
 316         fiy0             = 0.0;
 317         fiz0             = 0.0;
 318
 319         /* Load parameters for i particles */
 320         iq0              = facel*charge[inr+0];
 321         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 322
 323         /* Start inner kernel loop */
 324         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 325         {
 326             /* Get j neighbor index, and coordinate index */
 327             jnr              = jjnr[jidx];
 328             j_coord_offset   = DIM*jnr;
 329
 330             /* load j atom coordinates */
 331             jx0              = x[j_coord_offset+DIM*0+XX];
 332             jy0              = x[j_coord_offset+DIM*0+YY];
 333             jz0              = x[j_coord_offset+DIM*0+ZZ];
 334
 335             /* Calculate displacement vector */
 336             dx00             = ix0 - jx0;
 337             dy00             = iy0 - jy0;
 338             dz00             = iz0 - jz0;
 339
 340             /* Calculate squared distance and things based on it */
 341             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 342
 343             rinv00           = gmx_invsqrt(rsq00);
 344
 345             rinvsq00         = rinv00*rinv00;
 346
 347             /* Load parameters for j particles */
 348             jq0              = charge[jnr+0];
 349             vdwjidx0         = 2*vdwtype[jnr+0];
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             qq00             = iq0*jq0;
 356             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 357             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 358
 359             /* COULOMB ELECTROSTATICS */
 360             velec            = qq00*rinv00;
 361             felec            = velec*rinvsq00;
 362
 363             /* LENNARD-JONES DISPERSION/REPULSION */
 364
 365             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 366             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 367
 368             fscal            = felec+fvdw;
 369
 370             /* Calculate temporary vectorial force */
 371             tx               = fscal*dx00;
 372             ty               = fscal*dy00;
 373             tz               = fscal*dz00;
 374
 375             /* Update vectorial force */
 376             fix0            += tx;
 377             fiy0            += ty;
 378             fiz0            += tz;
 379             f[j_coord_offset+DIM*0+XX] -= tx;
 380             f[j_coord_offset+DIM*0+YY] -= ty;
 381             f[j_coord_offset+DIM*0+ZZ] -= tz;
 382
 383             /* Inner loop uses 34 flops */
 384         }
 385         /* End of innermost loop */
 386
 387         tx = ty = tz = 0;
 388         f[i_coord_offset+DIM*0+XX] += fix0;
 389         f[i_coord_offset+DIM*0+YY] += fiy0;
 390         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 391         tx                         += fix0;
 392         ty                         += fiy0;
 393         tz                         += fiz0;
 394         fshift[i_shift_offset+XX]  += tx;
 395         fshift[i_shift_offset+YY]  += ty;
 396         fshift[i_shift_offset+ZZ]  += tz;
 397
 398         /* Increment number of inner iterations */
 399         inneriter                  += j_index_end - j_index_start;
 400
 401         /* Outer loop uses 13 flops */
 402     }
 403
 404     /* Increment number of outer iterations */
 405     outeriter        += nri;
 406
 407     /* Update outer/inner flops */
 408
 409     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*34);
 410 }