src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSw_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_ElecRFCut_VdwLJSw_GeomP1P1_VF_c
  35  * Electrostatics interaction: ReactionField
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecRFCut_VdwLJSw_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     real             velec,felec,velecsum,facel,crf,krf,krf2;
  62     real             *charge;
  63     int              nvdwtype;
  64     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  65     int              *vdwtype;
  66     real             *vdwparam;
  67     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  68
  69     x                = xx[0];
  70     f                = ff[0];
  71
  72     nri              = nlist->nri;
  73     iinr             = nlist->iinr;
  74     jindex           = nlist->jindex;
  75     jjnr             = nlist->jjnr;
  76     shiftidx         = nlist->shift;
  77     gid              = nlist->gid;
  78     shiftvec         = fr->shift_vec[0];
  79     fshift           = fr->fshift[0];
  80     facel            = fr->epsfac;
  81     charge           = mdatoms->chargeA;
  82     krf              = fr->ic->k_rf;
  83     krf2             = krf*2.0;
  84     crf              = fr->ic->c_rf;
  85     nvdwtype         = fr->ntype;
  86     vdwparam         = fr->nbfp;
  87     vdwtype          = mdatoms->typeA;
  88
  89     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
  90     rcutoff          = fr->rcoulomb;
  91     rcutoff2         = rcutoff*rcutoff;
  92
  93     rswitch          = fr->rvdw_switch;
  94     /* Setup switch parameters */
  95     d                = rcutoff-rswitch;
  96     swV3             = -10.0/(d*d*d);
  97     swV4             =  15.0/(d*d*d*d);
  98     swV5             =  -6.0/(d*d*d*d*d);
  99     swF2             = -30.0/(d*d*d);
 100     swF3             =  60.0/(d*d*d*d);
 101     swF4             = -30.0/(d*d*d*d*d);
 102
 103     outeriter        = 0;
 104     inneriter        = 0;
 105
 106     /* Start outer loop over neighborlists */
 107     for(iidx=0; iidx<nri; iidx++)
 108     {
 109         /* Load shift vector for this list */
 110         i_shift_offset   = DIM*shiftidx[iidx];
 111         shX              = shiftvec[i_shift_offset+XX];
 112         shY              = shiftvec[i_shift_offset+YY];
 113         shZ              = shiftvec[i_shift_offset+ZZ];
 114
 115         /* Load limits for loop over neighbors */
 116         j_index_start    = jindex[iidx];
 117         j_index_end      = jindex[iidx+1];
 118
 119         /* Get outer coordinate index */
 120         inr              = iinr[iidx];
 121         i_coord_offset   = DIM*inr;
 122
 123         /* Load i particle coords and add shift vector */
 124         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 125         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 126         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 127
 128         fix0             = 0.0;
 129         fiy0             = 0.0;
 130         fiz0             = 0.0;
 131
 132         /* Load parameters for i particles */
 133         iq0              = facel*charge[inr+0];
 134         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136         /* Reset potential sums */
 137         velecsum         = 0.0;
 138         vvdwsum          = 0.0;
 139
 140         /* Start inner kernel loop */
 141         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 142         {
 143             /* Get j neighbor index, and coordinate index */
 144             jnr              = jjnr[jidx];
 145             j_coord_offset   = DIM*jnr;
 146
 147             /* load j atom coordinates */
 148             jx0              = x[j_coord_offset+DIM*0+XX];
 149             jy0              = x[j_coord_offset+DIM*0+YY];
 150             jz0              = x[j_coord_offset+DIM*0+ZZ];
 151
 152             /* Calculate displacement vector */
 153             dx00             = ix0 - jx0;
 154             dy00             = iy0 - jy0;
 155             dz00             = iz0 - jz0;
 156
 157             /* Calculate squared distance and things based on it */
 158             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 159
 160             rinv00           = gmx_invsqrt(rsq00);
 161
 162             rinvsq00         = rinv00*rinv00;
 163
 164             /* Load parameters for j particles */
 165             jq0              = charge[jnr+0];
 166             vdwjidx0         = 2*vdwtype[jnr+0];
 167
 168             /**************************
 169              * CALCULATE INTERACTIONS *
 170              **************************/
 171
 172             if (rsq00<rcutoff2)
 173             {
 174
 175             r00              = rsq00*rinv00;
 176
 177             qq00             = iq0*jq0;
 178             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 179             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 180
 181             /* REACTION-FIELD ELECTROSTATICS */
 182             velec            = qq00*(rinv00+krf*rsq00-crf);
 183             felec            = qq00*(rinv00*rinvsq00-krf2);
 184
 185             /* LENNARD-JONES DISPERSION/REPULSION */
 186
 187             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 188             vvdw6            = c6_00*rinvsix;
 189             vvdw12           = c12_00*rinvsix*rinvsix;
 190             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 191             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 192
 193             d                = r00-rswitch;
 194             d                = (d>0.0) ? d : 0.0;
 195             d2               = d*d;
 196             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 197
 198             dsw              = d2*(swF2+d*(swF3+d*swF4));
 199
 200             /* Evaluate switch function */
 201             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 202             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 203             vvdw            *= sw;
 204
 205             /* Update potential sums from outer loop */
 206             velecsum        += velec;
 207             vvdwsum         += vvdw;
 208
 209             fscal            = felec+fvdw;
 210
 211             /* Calculate temporary vectorial force */
 212             tx               = fscal*dx00;
 213             ty               = fscal*dy00;
 214             tz               = fscal*dz00;
 215
 216             /* Update vectorial force */
 217             fix0            += tx;
 218             fiy0            += ty;
 219             fiz0            += tz;
 220             f[j_coord_offset+DIM*0+XX] -= tx;
 221             f[j_coord_offset+DIM*0+YY] -= ty;
 222             f[j_coord_offset+DIM*0+ZZ] -= tz;
 223
 224             }
 225
 226             /* Inner loop uses 63 flops */
 227         }
 228         /* End of innermost loop */
 229
 230         tx = ty = tz = 0;
 231         f[i_coord_offset+DIM*0+XX] += fix0;
 232         f[i_coord_offset+DIM*0+YY] += fiy0;
 233         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 234         tx                         += fix0;
 235         ty                         += fiy0;
 236         tz                         += fiz0;
 237         fshift[i_shift_offset+XX]  += tx;
 238         fshift[i_shift_offset+YY]  += ty;
 239         fshift[i_shift_offset+ZZ]  += tz;
 240
 241         ggid                        = gid[iidx];
 242         /* Update potential energies */
 243         kernel_data->energygrp_elec[ggid] += velecsum;
 244         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 245
 246         /* Increment number of inner iterations */
 247         inneriter                  += j_index_end - j_index_start;
 248
 249         /* Outer loop uses 15 flops */
 250     }
 251
 252     /* Increment number of outer iterations */
 253     outeriter        += nri;
 254
 255     /* Update outer/inner flops */
 256
 257     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*63);
 258 }
 259 /*
 260  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_c
 261  * Electrostatics interaction: ReactionField
 262  * VdW interaction:            LennardJones
 263  * Geometry:                   Particle-Particle
 264  * Calculate force/pot:        Force
 265  */
 266 void
 267 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_c
 268                     (t_nblist * gmx_restrict                nlist,
 269                      rvec * gmx_restrict                    xx,
 270                      rvec * gmx_restrict                    ff,
 271                      t_forcerec * gmx_restrict              fr,
 272                      t_mdatoms * gmx_restrict               mdatoms,
 273                      nb_kernel_data_t * gmx_restrict        kernel_data,
 274                      t_nrnb * gmx_restrict                  nrnb)
 275 {
 276     int              i_shift_offset,i_coord_offset,j_coord_offset;
 277     int              j_index_start,j_index_end;
 278     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 279     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 280     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 281     real             *shiftvec,*fshift,*x,*f;
 282     int              vdwioffset0;
 283     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 284     int              vdwjidx0;
 285     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 286     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 287     real             velec,felec,velecsum,facel,crf,krf,krf2;
 288     real             *charge;
 289     int              nvdwtype;
 290     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 291     int              *vdwtype;
 292     real             *vdwparam;
 293     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 294
 295     x                = xx[0];
 296     f                = ff[0];
 297
 298     nri              = nlist->nri;
 299     iinr             = nlist->iinr;
 300     jindex           = nlist->jindex;
 301     jjnr             = nlist->jjnr;
 302     shiftidx         = nlist->shift;
 303     gid              = nlist->gid;
 304     shiftvec         = fr->shift_vec[0];
 305     fshift           = fr->fshift[0];
 306     facel            = fr->epsfac;
 307     charge           = mdatoms->chargeA;
 308     krf              = fr->ic->k_rf;
 309     krf2             = krf*2.0;
 310     crf              = fr->ic->c_rf;
 311     nvdwtype         = fr->ntype;
 312     vdwparam         = fr->nbfp;
 313     vdwtype          = mdatoms->typeA;
 314
 315     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 316     rcutoff          = fr->rcoulomb;
 317     rcutoff2         = rcutoff*rcutoff;
 318
 319     rswitch          = fr->rvdw_switch;
 320     /* Setup switch parameters */
 321     d                = rcutoff-rswitch;
 322     swV3             = -10.0/(d*d*d);
 323     swV4             =  15.0/(d*d*d*d);
 324     swV5             =  -6.0/(d*d*d*d*d);
 325     swF2             = -30.0/(d*d*d);
 326     swF3             =  60.0/(d*d*d*d);
 327     swF4             = -30.0/(d*d*d*d*d);
 328
 329     outeriter        = 0;
 330     inneriter        = 0;
 331
 332     /* Start outer loop over neighborlists */
 333     for(iidx=0; iidx<nri; iidx++)
 334     {
 335         /* Load shift vector for this list */
 336         i_shift_offset   = DIM*shiftidx[iidx];
 337         shX              = shiftvec[i_shift_offset+XX];
 338         shY              = shiftvec[i_shift_offset+YY];
 339         shZ              = shiftvec[i_shift_offset+ZZ];
 340
 341         /* Load limits for loop over neighbors */
 342         j_index_start    = jindex[iidx];
 343         j_index_end      = jindex[iidx+1];
 344
 345         /* Get outer coordinate index */
 346         inr              = iinr[iidx];
 347         i_coord_offset   = DIM*inr;
 348
 349         /* Load i particle coords and add shift vector */
 350         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 351         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 352         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 353
 354         fix0             = 0.0;
 355         fiy0             = 0.0;
 356         fiz0             = 0.0;
 357
 358         /* Load parameters for i particles */
 359         iq0              = facel*charge[inr+0];
 360         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 361
 362         /* Start inner kernel loop */
 363         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 364         {
 365             /* Get j neighbor index, and coordinate index */
 366             jnr              = jjnr[jidx];
 367             j_coord_offset   = DIM*jnr;
 368
 369             /* load j atom coordinates */
 370             jx0              = x[j_coord_offset+DIM*0+XX];
 371             jy0              = x[j_coord_offset+DIM*0+YY];
 372             jz0              = x[j_coord_offset+DIM*0+ZZ];
 373
 374             /* Calculate displacement vector */
 375             dx00             = ix0 - jx0;
 376             dy00             = iy0 - jy0;
 377             dz00             = iz0 - jz0;
 378
 379             /* Calculate squared distance and things based on it */
 380             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 381
 382             rinv00           = gmx_invsqrt(rsq00);
 383
 384             rinvsq00         = rinv00*rinv00;
 385
 386             /* Load parameters for j particles */
 387             jq0              = charge[jnr+0];
 388             vdwjidx0         = 2*vdwtype[jnr+0];
 389
 390             /**************************
 391              * CALCULATE INTERACTIONS *
 392              **************************/
 393
 394             if (rsq00<rcutoff2)
 395             {
 396
 397             r00              = rsq00*rinv00;
 398
 399             qq00             = iq0*jq0;
 400             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 401             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 402
 403             /* REACTION-FIELD ELECTROSTATICS */
 404             felec            = qq00*(rinv00*rinvsq00-krf2);
 405
 406             /* LENNARD-JONES DISPERSION/REPULSION */
 407
 408             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 409             vvdw6            = c6_00*rinvsix;
 410             vvdw12           = c12_00*rinvsix*rinvsix;
 411             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 412             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 413
 414             d                = r00-rswitch;
 415             d                = (d>0.0) ? d : 0.0;
 416             d2               = d*d;
 417             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 418
 419             dsw              = d2*(swF2+d*(swF3+d*swF4));
 420
 421             /* Evaluate switch function */
 422             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 423             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 424
 425             fscal            = felec+fvdw;
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = fscal*dx00;
 429             ty               = fscal*dy00;
 430             tz               = fscal*dz00;
 431
 432             /* Update vectorial force */
 433             fix0            += tx;
 434             fiy0            += ty;
 435             fiz0            += tz;
 436             f[j_coord_offset+DIM*0+XX] -= tx;
 437             f[j_coord_offset+DIM*0+YY] -= ty;
 438             f[j_coord_offset+DIM*0+ZZ] -= tz;
 439
 440             }
 441
 442             /* Inner loop uses 56 flops */
 443         }
 444         /* End of innermost loop */
 445
 446         tx = ty = tz = 0;
 447         f[i_coord_offset+DIM*0+XX] += fix0;
 448         f[i_coord_offset+DIM*0+YY] += fiy0;
 449         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 450         tx                         += fix0;
 451         ty                         += fiy0;
 452         tz                         += fiz0;
 453         fshift[i_shift_offset+XX]  += tx;
 454         fshift[i_shift_offset+YY]  += ty;
 455         fshift[i_shift_offset+ZZ]  += tz;
 456
 457         /* Increment number of inner iterations */
 458         inneriter                  += j_index_end - j_index_start;
 459
 460         /* Outer loop uses 13 flops */
 461     }
 462
 463     /* Increment number of outer iterations */
 464     outeriter        += nri;
 465
 466     /* Update outer/inner flops */
 467
 468     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*56);
 469 }