src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRF_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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_c
  56                     (t_nblist                    * gmx_restrict       nlist,
  57                      rvec                        * gmx_restrict          xx,
  58                      rvec                        * gmx_restrict          ff,
  59                      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     real             velec,felec,velecsum,facel,crf,krf,krf2;
  76     real             *charge;
  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     facel            = fr->epsfac;
  94     charge           = mdatoms->chargeA;
  95     krf              = fr->ic->k_rf;
  96     krf2             = krf*2.0;
  97     crf              = fr->ic->c_rf;
  98     nvdwtype         = fr->ntype;
  99     vdwparam         = fr->nbfp;
 100     vdwtype          = mdatoms->typeA;
 101
 102     outeriter        = 0;
 103     inneriter        = 0;
 104
 105     /* Start outer loop over neighborlists */
 106     for(iidx=0; iidx<nri; iidx++)
 107     {
 108         /* Load shift vector for this list */
 109         i_shift_offset   = DIM*shiftidx[iidx];
 110         shX              = shiftvec[i_shift_offset+XX];
 111         shY              = shiftvec[i_shift_offset+YY];
 112         shZ              = shiftvec[i_shift_offset+ZZ];
 113
 114         /* Load limits for loop over neighbors */
 115         j_index_start    = jindex[iidx];
 116         j_index_end      = jindex[iidx+1];
 117
 118         /* Get outer coordinate index */
 119         inr              = iinr[iidx];
 120         i_coord_offset   = DIM*inr;
 121
 122         /* Load i particle coords and add shift vector */
 123         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 124         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 125         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 126
 127         fix0             = 0.0;
 128         fiy0             = 0.0;
 129         fiz0             = 0.0;
 130
 131         /* Load parameters for i particles */
 132         iq0              = facel*charge[inr+0];
 133         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 134
 135         /* Reset potential sums */
 136         velecsum         = 0.0;
 137         vvdwsum          = 0.0;
 138
 139         /* Start inner kernel loop */
 140         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 141         {
 142             /* Get j neighbor index, and coordinate index */
 143             jnr              = jjnr[jidx];
 144             j_coord_offset   = DIM*jnr;
 145
 146             /* load j atom coordinates */
 147             jx0              = x[j_coord_offset+DIM*0+XX];
 148             jy0              = x[j_coord_offset+DIM*0+YY];
 149             jz0              = x[j_coord_offset+DIM*0+ZZ];
 150
 151             /* Calculate displacement vector */
 152             dx00             = ix0 - jx0;
 153             dy00             = iy0 - jy0;
 154             dz00             = iz0 - jz0;
 155
 156             /* Calculate squared distance and things based on it */
 157             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 158
 159             rinv00           = gmx_invsqrt(rsq00);
 160
 161             rinvsq00         = rinv00*rinv00;
 162
 163             /* Load parameters for j particles */
 164             jq0              = charge[jnr+0];
 165             vdwjidx0         = 2*vdwtype[jnr+0];
 166
 167             /**************************
 168              * CALCULATE INTERACTIONS *
 169              **************************/
 170
 171             qq00             = iq0*jq0;
 172             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 173             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 174
 175             /* REACTION-FIELD ELECTROSTATICS */
 176             velec            = qq00*(rinv00+krf*rsq00-crf);
 177             felec            = qq00*(rinv00*rinvsq00-krf2);
 178
 179             /* LENNARD-JONES DISPERSION/REPULSION */
 180
 181             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 182             vvdw6            = c6_00*rinvsix;
 183             vvdw12           = c12_00*rinvsix*rinvsix;
 184             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 185             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 186
 187             /* Update potential sums from outer loop */
 188             velecsum        += velec;
 189             vvdwsum         += vvdw;
 190
 191             fscal            = felec+fvdw;
 192
 193             /* Calculate temporary vectorial force */
 194             tx               = fscal*dx00;
 195             ty               = fscal*dy00;
 196             tz               = fscal*dz00;
 197
 198             /* Update vectorial force */
 199             fix0            += tx;
 200             fiy0            += ty;
 201             fiz0            += tz;
 202             f[j_coord_offset+DIM*0+XX] -= tx;
 203             f[j_coord_offset+DIM*0+YY] -= ty;
 204             f[j_coord_offset+DIM*0+ZZ] -= tz;
 205
 206             /* Inner loop uses 44 flops */
 207         }
 208         /* End of innermost loop */
 209
 210         tx = ty = tz = 0;
 211         f[i_coord_offset+DIM*0+XX] += fix0;
 212         f[i_coord_offset+DIM*0+YY] += fiy0;
 213         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 214         tx                         += fix0;
 215         ty                         += fiy0;
 216         tz                         += fiz0;
 217         fshift[i_shift_offset+XX]  += tx;
 218         fshift[i_shift_offset+YY]  += ty;
 219         fshift[i_shift_offset+ZZ]  += tz;
 220
 221         ggid                        = gid[iidx];
 222         /* Update potential energies */
 223         kernel_data->energygrp_elec[ggid] += velecsum;
 224         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 225
 226         /* Increment number of inner iterations */
 227         inneriter                  += j_index_end - j_index_start;
 228
 229         /* Outer loop uses 15 flops */
 230     }
 231
 232     /* Increment number of outer iterations */
 233     outeriter        += nri;
 234
 235     /* Update outer/inner flops */
 236
 237     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*44);
 238 }
 239 /*
 240  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_c
 241  * Electrostatics interaction: ReactionField
 242  * VdW interaction:            LennardJones
 243  * Geometry:                   Particle-Particle
 244  * Calculate force/pot:        Force
 245  */
 246 void
 247 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_c
 248                     (t_nblist                    * gmx_restrict       nlist,
 249                      rvec                        * gmx_restrict          xx,
 250                      rvec                        * gmx_restrict          ff,
 251                      t_forcerec                  * gmx_restrict          fr,
 252                      t_mdatoms                   * gmx_restrict     mdatoms,
 253                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 254                      t_nrnb                      * gmx_restrict        nrnb)
 255 {
 256     int              i_shift_offset,i_coord_offset,j_coord_offset;
 257     int              j_index_start,j_index_end;
 258     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 259     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 260     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 261     real             *shiftvec,*fshift,*x,*f;
 262     int              vdwioffset0;
 263     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 264     int              vdwjidx0;
 265     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 266     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 267     real             velec,felec,velecsum,facel,crf,krf,krf2;
 268     real             *charge;
 269     int              nvdwtype;
 270     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 271     int              *vdwtype;
 272     real             *vdwparam;
 273
 274     x                = xx[0];
 275     f                = ff[0];
 276
 277     nri              = nlist->nri;
 278     iinr             = nlist->iinr;
 279     jindex           = nlist->jindex;
 280     jjnr             = nlist->jjnr;
 281     shiftidx         = nlist->shift;
 282     gid              = nlist->gid;
 283     shiftvec         = fr->shift_vec[0];
 284     fshift           = fr->fshift[0];
 285     facel            = fr->epsfac;
 286     charge           = mdatoms->chargeA;
 287     krf              = fr->ic->k_rf;
 288     krf2             = krf*2.0;
 289     crf              = fr->ic->c_rf;
 290     nvdwtype         = fr->ntype;
 291     vdwparam         = fr->nbfp;
 292     vdwtype          = mdatoms->typeA;
 293
 294     outeriter        = 0;
 295     inneriter        = 0;
 296
 297     /* Start outer loop over neighborlists */
 298     for(iidx=0; iidx<nri; iidx++)
 299     {
 300         /* Load shift vector for this list */
 301         i_shift_offset   = DIM*shiftidx[iidx];
 302         shX              = shiftvec[i_shift_offset+XX];
 303         shY              = shiftvec[i_shift_offset+YY];
 304         shZ              = shiftvec[i_shift_offset+ZZ];
 305
 306         /* Load limits for loop over neighbors */
 307         j_index_start    = jindex[iidx];
 308         j_index_end      = jindex[iidx+1];
 309
 310         /* Get outer coordinate index */
 311         inr              = iinr[iidx];
 312         i_coord_offset   = DIM*inr;
 313
 314         /* Load i particle coords and add shift vector */
 315         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 316         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 317         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 318
 319         fix0             = 0.0;
 320         fiy0             = 0.0;
 321         fiz0             = 0.0;
 322
 323         /* Load parameters for i particles */
 324         iq0              = facel*charge[inr+0];
 325         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 326
 327         /* Start inner kernel loop */
 328         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 329         {
 330             /* Get j neighbor index, and coordinate index */
 331             jnr              = jjnr[jidx];
 332             j_coord_offset   = DIM*jnr;
 333
 334             /* load j atom coordinates */
 335             jx0              = x[j_coord_offset+DIM*0+XX];
 336             jy0              = x[j_coord_offset+DIM*0+YY];
 337             jz0              = x[j_coord_offset+DIM*0+ZZ];
 338
 339             /* Calculate displacement vector */
 340             dx00             = ix0 - jx0;
 341             dy00             = iy0 - jy0;
 342             dz00             = iz0 - jz0;
 343
 344             /* Calculate squared distance and things based on it */
 345             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 346
 347             rinv00           = gmx_invsqrt(rsq00);
 348
 349             rinvsq00         = rinv00*rinv00;
 350
 351             /* Load parameters for j particles */
 352             jq0              = charge[jnr+0];
 353             vdwjidx0         = 2*vdwtype[jnr+0];
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             qq00             = iq0*jq0;
 360             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 361             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 362
 363             /* REACTION-FIELD ELECTROSTATICS */
 364             felec            = qq00*(rinv00*rinvsq00-krf2);
 365
 366             /* LENNARD-JONES DISPERSION/REPULSION */
 367
 368             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 369             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 370
 371             fscal            = felec+fvdw;
 372
 373             /* Calculate temporary vectorial force */
 374             tx               = fscal*dx00;
 375             ty               = fscal*dy00;
 376             tz               = fscal*dz00;
 377
 378             /* Update vectorial force */
 379             fix0            += tx;
 380             fiy0            += ty;
 381             fiz0            += tz;
 382             f[j_coord_offset+DIM*0+XX] -= tx;
 383             f[j_coord_offset+DIM*0+YY] -= ty;
 384             f[j_coord_offset+DIM*0+ZZ] -= tz;
 385
 386             /* Inner loop uses 34 flops */
 387         }
 388         /* End of innermost loop */
 389
 390         tx = ty = tz = 0;
 391         f[i_coord_offset+DIM*0+XX] += fix0;
 392         f[i_coord_offset+DIM*0+YY] += fiy0;
 393         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 394         tx                         += fix0;
 395         ty                         += fiy0;
 396         tz                         += fiz0;
 397         fshift[i_shift_offset+XX]  += tx;
 398         fshift[i_shift_offset+YY]  += ty;
 399         fshift[i_shift_offset+ZZ]  += tz;
 400
 401         /* Increment number of inner iterations */
 402         inneriter                  += j_index_end - j_index_start;
 403
 404         /* Outer loop uses 13 flops */
 405     }
 406
 407     /* Increment number of outer iterations */
 408     outeriter        += nri;
 409
 410     /* Update outer/inner flops */
 411
 412     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*34);
 413 }