src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel030_c_adress.c

   1 /*
   2  * Copyright (c) Erik Lindahl, David van der Spoel 2003
   3  *
   4  * This file is generated automatically at compile time
   5  * by the program mknb in the Gromacs distribution.
   6  *
   7  * Options used when generation this file:
   8  * Language:         c
   9  * Precision:        single
  10  * Threads:          yes
  11  * Software invsqrt: no
  12  * PowerPC invsqrt:  no
  13  * Prefetch forces:  no
  14  * Adress kernel:  yes
  15  * Comments:         no
  16  */
  17 #ifdef HAVE_CONFIG_H
  18 #include<config.h>
  19 #endif
  20 #ifdef GMX_THREAD_SHM_FDECOMP
  21 #include<thread_mpi.h>
  22 #endif
  23 #define ALMOST_ZERO 1e-30
  24 #define ALMOST_ONE 1-(1e-30)
  25 #include<math.h>
  26
  27 #include "nb_kernel030_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel030_adress_cg
  33  * Coulomb interaction:     Not calculated
  34  * VdW interaction:         Tabulated
  35  * water optimization:      No
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel030_adress_cg(
  39                     int *           p_nri,
  40                     int *           iinr,
  41                     int *           jindex,
  42                     int *           jjnr,
  43                     int *           shift,
  44                     real *         shiftvec,
  45                     real *         fshift,
  46                     int *           gid,
  47                     real *         pos,
  48                     real *         faction,
  49                     real *         charge,
  50                     real *         p_facel,
  51                     real *         p_krf,
  52                     real *         p_crf,
  53                     real *         Vc,
  54                     int *           type,
  55                     int *           p_ntype,
  56                     real *         vdwparam,
  57                     real *         Vvdw,
  58                     real *         p_tabscale,
  59                     real *         VFtab,
  60                     real *         invsqrta,
  61                     real *         dvda,
  62                     real *         p_gbtabscale,
  63                     real *         GBtab,
  64                     int *           p_nthreads,
  65                     int *           count,
  66                     void *          mtx,
  67                     int *           outeriter,
  68                     int *           inneriter,
  69                     real           force_cap,
  70                     real *         wf)
  71 {
  72     int           nri,ntype,nthreads;
  73     real         facel,krf,crf,tabscale,gbtabscale;
  74     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
  75     int           nn0,nn1,nouter,ninner;
  76     real         shX,shY,shZ;
  77     real         fscal,tx,ty,tz;
  78     int           nti;
  79     int           tj;
  80     real         Vvdw6,Vvdwtot;
  81     real         Vvdw12;
  82     real         r,rt,eps,eps2;
  83     int           n0,nnn;
  84     real         Y,F,Geps,Heps2,Fp,VV;
  85     real         FF;
  86     real         fijD,fijR;
  87     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
  88     real         jx1,jy1,jz1;
  89     real         dx11,dy11,dz11,rsq11,rinv11;
  90     real         c6,c12;
  91     real         weight_cg1, weight_cg2, weight_product;
  92     real         hybscal;
  93
  94     nri              = *p_nri;
  95     ntype            = *p_ntype;
  96     nthreads         = *p_nthreads;
  97     facel            = *p_facel;
  98     krf              = *p_krf;
  99     crf              = *p_crf;
 100     tabscale         = *p_tabscale;
 101     nouter           = 0;
 102     ninner           = 0;
 103
 104     do
 105     {
 106         #ifdef GMX_THREAD_SHM_FDECOMP
 107         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 108         nn0              = *count;
 109         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 110         *count           = nn1;
 111         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 112         if(nn1>nri) nn1=nri;
 113         #else
 114         nn0 = 0;
 115         nn1 = nri;
 116         #endif
 117
 118         for(n=nn0; (n<nn1); n++)
 119         {
 120             is3              = 3*shift[n];
 121             shX              = shiftvec[is3];
 122             shY              = shiftvec[is3+1];
 123             shZ              = shiftvec[is3+2];
 124             nj0              = jindex[n];
 125             nj1              = jindex[n+1];
 126             ii               = iinr[n];
 127             ii3              = 3*ii;
 128             ix1              = shX + pos[ii3+0];
 129             iy1              = shY + pos[ii3+1];
 130             iz1              = shZ + pos[ii3+2];
 131             nti              = 2*ntype*type[ii];
 132             weight_cg1       = wf[ii];
 133             Vvdwtot          = 0;
 134             fix1             = 0;
 135             fiy1             = 0;
 136             fiz1             = 0;
 137
 138             for(k=nj0; (k<nj1); k++)
 139             {
 140                 jnr              = jjnr[k];
 141                 weight_cg2       = wf[jnr];
 142                 weight_product   = weight_cg1*weight_cg2;
 143                 if (weight_product < ALMOST_ZERO) {
 144                        hybscal = 1.0;
 145                 }
 146                 else if (weight_product >= ALMOST_ONE)
 147                 {
 148                   /* force is zero, skip this molecule */
 149                        continue;
 150                 }
 151                 else
 152                 {
 153                    hybscal = 1.0 - weight_product;
 154                 }
 155                 j3               = 3*jnr;
 156                 jx1              = pos[j3+0];
 157                 jy1              = pos[j3+1];
 158                 jz1              = pos[j3+2];
 159                 dx11             = ix1 - jx1;
 160                 dy11             = iy1 - jy1;
 161                 dz11             = iz1 - jz1;
 162                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 163                 rinv11           = 1.0/sqrt(rsq11);
 164                 tj               = nti+2*type[jnr];
 165                 c6               = vdwparam[tj];
 166                 c12              = vdwparam[tj+1];
 167                 r                = rsq11*rinv11;
 168                 rt               = r*tabscale;
 169                 n0               = rt;
 170                 eps              = rt-n0;
 171                 eps2             = eps*eps;
 172                 nnn              = 8*n0;
 173                 Y                = VFtab[nnn];
 174                 F                = VFtab[nnn+1];
 175                 Geps             = eps*VFtab[nnn+2];
 176                 Heps2            = eps2*VFtab[nnn+3];
 177                 Fp               = F+Geps+Heps2;
 178                 VV               = Y+eps*Fp;
 179                 FF               = Fp+Geps+2.0*Heps2;
 180                 Vvdw6            = c6*VV;
 181                 fijD             = c6*FF;
 182                 nnn              = nnn+4;
 183                 Y                = VFtab[nnn];
 184                 F                = VFtab[nnn+1];
 185                 Geps             = eps*VFtab[nnn+2];
 186                 Heps2            = eps2*VFtab[nnn+3];
 187                 Fp               = F+Geps+Heps2;
 188                 VV               = Y+eps*Fp;
 189                 FF               = Fp+Geps+2.0*Heps2;
 190                 Vvdw12           = c12*VV;
 191                 fijR             = c12*FF;
 192                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 193                 fscal            = -((fijD+fijR)*tabscale)*rinv11;
 194                 fscal *= hybscal;
 195                 tx               = fscal*dx11;
 196                 ty               = fscal*dy11;
 197                 tz               = fscal*dz11;
 198                 fix1             = fix1 + tx;
 199                 fiy1             = fiy1 + ty;
 200                 fiz1             = fiz1 + tz;
 201                 faction[j3+0]    = faction[j3+0] - tx;
 202                 faction[j3+1]    = faction[j3+1] - ty;
 203                 faction[j3+2]    = faction[j3+2] - tz;
 204             }
 205
 206             faction[ii3+0]   = faction[ii3+0] + fix1;
 207             faction[ii3+1]   = faction[ii3+1] + fiy1;
 208             faction[ii3+2]   = faction[ii3+2] + fiz1;
 209             fshift[is3]      = fshift[is3]+fix1;
 210             fshift[is3+1]    = fshift[is3+1]+fiy1;
 211             fshift[is3+2]    = fshift[is3+2]+fiz1;
 212             ggid             = gid[n];
 213             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 214             ninner           = ninner + nj1 - nj0;
 215         }
 216
 217         nouter           = nouter + nn1 - nn0;
 218     }
 219     while (nn1<nri);
 220
 221     *outeriter       = nouter;
 222     *inneriter       = ninner;
 223 }
 224
 225
 226
 227
 228
 229 /*
 230  * Gromacs nonbonded kernel nb_kernel030_adress_ex
 231  * Coulomb interaction:     Not calculated
 232  * VdW interaction:         Tabulated
 233  * water optimization:      No
 234  * Calculate forces:        yes
 235  */
 236 void nb_kernel030_adress_ex(
 237                     int *           p_nri,
 238                     int *           iinr,
 239                     int *           jindex,
 240                     int *           jjnr,
 241                     int *           shift,
 242                     real *         shiftvec,
 243                     real *         fshift,
 244                     int *           gid,
 245                     real *         pos,
 246                     real *         faction,
 247                     real *         charge,
 248                     real *         p_facel,
 249                     real *         p_krf,
 250                     real *         p_crf,
 251                     real *         Vc,
 252                     int *           type,
 253                     int *           p_ntype,
 254                     real *         vdwparam,
 255                     real *         Vvdw,
 256                     real *         p_tabscale,
 257                     real *         VFtab,
 258                     real *         invsqrta,
 259                     real *         dvda,
 260                     real *         p_gbtabscale,
 261                     real *         GBtab,
 262                     int *           p_nthreads,
 263                     int *           count,
 264                     void *          mtx,
 265                     int *           outeriter,
 266                     int *           inneriter,
 267                     real           force_cap,
 268                     real *         wf)
 269 {
 270     int           nri,ntype,nthreads;
 271     real         facel,krf,crf,tabscale,gbtabscale;
 272     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
 273     int           nn0,nn1,nouter,ninner;
 274     real         shX,shY,shZ;
 275     real         fscal,tx,ty,tz;
 276     int           nti;
 277     int           tj;
 278     real         Vvdw6,Vvdwtot;
 279     real         Vvdw12;
 280     real         r,rt,eps,eps2;
 281     int           n0,nnn;
 282     real         Y,F,Geps,Heps2,Fp,VV;
 283     real         FF;
 284     real         fijD,fijR;
 285     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 286     real         jx1,jy1,jz1;
 287     real         dx11,dy11,dz11,rsq11,rinv11;
 288     real         c6,c12;
 289     real         weight_cg1, weight_cg2, weight_product;
 290     real         hybscal;
 291
 292     nri              = *p_nri;
 293     ntype            = *p_ntype;
 294     nthreads         = *p_nthreads;
 295     facel            = *p_facel;
 296     krf              = *p_krf;
 297     crf              = *p_crf;
 298     tabscale         = *p_tabscale;
 299     nouter           = 0;
 300     ninner           = 0;
 301
 302     do
 303     {
 304         #ifdef GMX_THREAD_SHM_FDECOMP
 305         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 306         nn0              = *count;
 307         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 308         *count           = nn1;
 309         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 310         if(nn1>nri) nn1=nri;
 311         #else
 312         nn0 = 0;
 313         nn1 = nri;
 314         #endif
 315
 316         for(n=nn0; (n<nn1); n++)
 317         {
 318             is3              = 3*shift[n];
 319             shX              = shiftvec[is3];
 320             shY              = shiftvec[is3+1];
 321             shZ              = shiftvec[is3+2];
 322             nj0              = jindex[n];
 323             nj1              = jindex[n+1];
 324             ii               = iinr[n];
 325             ii3              = 3*ii;
 326             ix1              = shX + pos[ii3+0];
 327             iy1              = shY + pos[ii3+1];
 328             iz1              = shZ + pos[ii3+2];
 329             nti              = 2*ntype*type[ii];
 330             weight_cg1       = wf[ii];
 331             Vvdwtot          = 0;
 332             fix1             = 0;
 333             fiy1             = 0;
 334             fiz1             = 0;
 335
 336             for(k=nj0; (k<nj1); k++)
 337             {
 338                 jnr              = jjnr[k];
 339                 weight_cg2       = wf[jnr];
 340                 weight_product   = weight_cg1*weight_cg2;
 341                 if (weight_product < ALMOST_ZERO) {
 342                 /* force is zero, skip this molecule */
 343                  continue;
 344                 }
 345                 else if (weight_product >= ALMOST_ONE)
 346                 {
 347                        hybscal = 1.0;
 348                 }
 349                 else
 350                 {
 351                    hybscal = weight_product;
 352                 }
 353                 j3               = 3*jnr;
 354                 jx1              = pos[j3+0];
 355                 jy1              = pos[j3+1];
 356                 jz1              = pos[j3+2];
 357                 dx11             = ix1 - jx1;
 358                 dy11             = iy1 - jy1;
 359                 dz11             = iz1 - jz1;
 360                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 361                 rinv11           = 1.0/sqrt(rsq11);
 362                 tj               = nti+2*type[jnr];
 363                 c6               = vdwparam[tj];
 364                 c12              = vdwparam[tj+1];
 365                 r                = rsq11*rinv11;
 366                 rt               = r*tabscale;
 367                 n0               = rt;
 368                 eps              = rt-n0;
 369                 eps2             = eps*eps;
 370                 nnn              = 8*n0;
 371                 Y                = VFtab[nnn];
 372                 F                = VFtab[nnn+1];
 373                 Geps             = eps*VFtab[nnn+2];
 374                 Heps2            = eps2*VFtab[nnn+3];
 375                 Fp               = F+Geps+Heps2;
 376                 VV               = Y+eps*Fp;
 377                 FF               = Fp+Geps+2.0*Heps2;
 378                 Vvdw6            = c6*VV;
 379                 fijD             = c6*FF;
 380                 nnn              = nnn+4;
 381                 Y                = VFtab[nnn];
 382                 F                = VFtab[nnn+1];
 383                 Geps             = eps*VFtab[nnn+2];
 384                 Heps2            = eps2*VFtab[nnn+3];
 385                 Fp               = F+Geps+Heps2;
 386                 VV               = Y+eps*Fp;
 387                 FF               = Fp+Geps+2.0*Heps2;
 388                 Vvdw12           = c12*VV;
 389                 fijR             = c12*FF;
 390                 Vvdwtot          = Vvdwtot+ Vvdw6 + Vvdw12;
 391                 fscal            = -((fijD+fijR)*tabscale)*rinv11;
 392                 fscal *= hybscal;
 393                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 394                 fscal=force_cap*fscal/fabs(fscal);
 395                 }
 396                 tx               = fscal*dx11;
 397                 ty               = fscal*dy11;
 398                 tz               = fscal*dz11;
 399                 fix1             = fix1 + tx;
 400                 fiy1             = fiy1 + ty;
 401                 fiz1             = fiz1 + tz;
 402                 faction[j3+0]    = faction[j3+0] - tx;
 403                 faction[j3+1]    = faction[j3+1] - ty;
 404                 faction[j3+2]    = faction[j3+2] - tz;
 405             }
 406
 407             faction[ii3+0]   = faction[ii3+0] + fix1;
 408             faction[ii3+1]   = faction[ii3+1] + fiy1;
 409             faction[ii3+2]   = faction[ii3+2] + fiz1;
 410             fshift[is3]      = fshift[is3]+fix1;
 411             fshift[is3+1]    = fshift[is3+1]+fiy1;
 412             fshift[is3+2]    = fshift[is3+2]+fiz1;
 413             ggid             = gid[n];
 414             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 415             ninner           = ninner + nj1 - nj0;
 416         }
 417
 418         nouter           = nouter + nn1 - nn0;
 419     }
 420     while (nn1<nri);
 421
 422     *outeriter       = nouter;
 423     *inneriter       = ninner;
 424 }
 425
 426