src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel220_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_kernel220_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel220_adress_cg
  33  * Coulomb interaction:     Reaction field
  34  * VdW interaction:         Buckingham
  35  * water optimization:      No
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel220_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     real         rinvsq;
  79     real         iq;
  80     real         qq,vcoul,vctot;
  81     int           nti;
  82     int           tj;
  83     real         rinvsix;
  84     real         Vvdw6,Vvdwtot;
  85     real         krsq;
  86     real         Vvdwexp,br;
  87     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
  88     real         jx1,jy1,jz1;
  89     real         dx11,dy11,dz11,rsq11,rinv11;
  90     real         c6,cexp1,cexp2;
  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             iq               = facel*charge[ii];
 132             nti              = 3*ntype*type[ii];
 133             weight_cg1       = wf[ii];
 134             vctot            = 0;
 135             Vvdwtot          = 0;
 136             fix1             = 0;
 137             fiy1             = 0;
 138             fiz1             = 0;
 139
 140             for(k=nj0; (k<nj1); k++)
 141             {
 142                 jnr              = jjnr[k];
 143                 weight_cg2       = wf[jnr];
 144                 weight_product   = weight_cg1*weight_cg2;
 145                 if (weight_product < ALMOST_ZERO) {
 146                        hybscal = 1.0;
 147                 }
 148                 else if (weight_product >= ALMOST_ONE)
 149                 {
 150                   /* force is zero, skip this molecule */
 151                        continue;
 152                 }
 153                 else
 154                 {
 155                    hybscal = 1.0 - weight_product;
 156                 }
 157                 j3               = 3*jnr;
 158                 jx1              = pos[j3+0];
 159                 jy1              = pos[j3+1];
 160                 jz1              = pos[j3+2];
 161                 dx11             = ix1 - jx1;
 162                 dy11             = iy1 - jy1;
 163                 dz11             = iz1 - jz1;
 164                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 165                 rinv11           = 1.0/sqrt(rsq11);
 166                 qq               = iq*charge[jnr];
 167                 tj               = nti+3*type[jnr];
 168                 c6               = vdwparam[tj];
 169                 cexp1            = vdwparam[tj+1];
 170                 cexp2            = vdwparam[tj+2];
 171                 rinvsq           = rinv11*rinv11;
 172                 krsq             = krf*rsq11;
 173                 vcoul            = qq*(rinv11+krsq-crf);
 174                 vctot            = vctot+vcoul;
 175                 rinvsix          = rinvsq*rinvsq*rinvsq;
 176                 Vvdw6            = c6*rinvsix;
 177                 br               = cexp2*rsq11*rinv11;
 178                 Vvdwexp          = cexp1*exp(-br);
 179                 Vvdwtot          = Vvdwtot+Vvdwexp-Vvdw6;
 180                 fscal            = (qq*(rinv11-2.0*krsq)+br*Vvdwexp-6.0*Vvdw6)*rinvsq;
 181                 fscal *= hybscal;
 182                 tx               = fscal*dx11;
 183                 ty               = fscal*dy11;
 184                 tz               = fscal*dz11;
 185                 fix1             = fix1 + tx;
 186                 fiy1             = fiy1 + ty;
 187                 fiz1             = fiz1 + tz;
 188                 faction[j3+0]    = faction[j3+0] - tx;
 189                 faction[j3+1]    = faction[j3+1] - ty;
 190                 faction[j3+2]    = faction[j3+2] - tz;
 191             }
 192
 193             faction[ii3+0]   = faction[ii3+0] + fix1;
 194             faction[ii3+1]   = faction[ii3+1] + fiy1;
 195             faction[ii3+2]   = faction[ii3+2] + fiz1;
 196             fshift[is3]      = fshift[is3]+fix1;
 197             fshift[is3+1]    = fshift[is3+1]+fiy1;
 198             fshift[is3+2]    = fshift[is3+2]+fiz1;
 199             ggid             = gid[n];
 200             Vc[ggid]         = Vc[ggid] + vctot;
 201             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 202             ninner           = ninner + nj1 - nj0;
 203         }
 204
 205         nouter           = nouter + nn1 - nn0;
 206     }
 207     while (nn1<nri);
 208
 209     *outeriter       = nouter;
 210     *inneriter       = ninner;
 211 }
 212
 213
 214
 215
 216
 217 /*
 218  * Gromacs nonbonded kernel nb_kernel220_adress_ex
 219  * Coulomb interaction:     Reaction field
 220  * VdW interaction:         Buckingham
 221  * water optimization:      No
 222  * Calculate forces:        yes
 223  */
 224 void nb_kernel220_adress_ex(
 225                     int *           p_nri,
 226                     int *           iinr,
 227                     int *           jindex,
 228                     int *           jjnr,
 229                     int *           shift,
 230                     real *         shiftvec,
 231                     real *         fshift,
 232                     int *           gid,
 233                     real *         pos,
 234                     real *         faction,
 235                     real *         charge,
 236                     real *         p_facel,
 237                     real *         p_krf,
 238                     real *         p_crf,
 239                     real *         Vc,
 240                     int *           type,
 241                     int *           p_ntype,
 242                     real *         vdwparam,
 243                     real *         Vvdw,
 244                     real *         p_tabscale,
 245                     real *         VFtab,
 246                     real *         invsqrta,
 247                     real *         dvda,
 248                     real *         p_gbtabscale,
 249                     real *         GBtab,
 250                     int *           p_nthreads,
 251                     int *           count,
 252                     void *          mtx,
 253                     int *           outeriter,
 254                     int *           inneriter,
 255                     real           force_cap,
 256                     real *         wf)
 257 {
 258     int           nri,ntype,nthreads;
 259     real         facel,krf,crf,tabscale,gbtabscale;
 260     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
 261     int           nn0,nn1,nouter,ninner;
 262     real         shX,shY,shZ;
 263     real         fscal,tx,ty,tz;
 264     real         rinvsq;
 265     real         iq;
 266     real         qq,vcoul,vctot;
 267     int           nti;
 268     int           tj;
 269     real         rinvsix;
 270     real         Vvdw6,Vvdwtot;
 271     real         krsq;
 272     real         Vvdwexp,br;
 273     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 274     real         jx1,jy1,jz1;
 275     real         dx11,dy11,dz11,rsq11,rinv11;
 276     real         c6,cexp1,cexp2;
 277     real         weight_cg1, weight_cg2, weight_product;
 278     real         hybscal;
 279
 280     nri              = *p_nri;
 281     ntype            = *p_ntype;
 282     nthreads         = *p_nthreads;
 283     facel            = *p_facel;
 284     krf              = *p_krf;
 285     crf              = *p_crf;
 286     tabscale         = *p_tabscale;
 287     nouter           = 0;
 288     ninner           = 0;
 289
 290     do
 291     {
 292         #ifdef GMX_THREAD_SHM_FDECOMP
 293         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 294         nn0              = *count;
 295         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 296         *count           = nn1;
 297         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 298         if(nn1>nri) nn1=nri;
 299         #else
 300         nn0 = 0;
 301         nn1 = nri;
 302         #endif
 303
 304         for(n=nn0; (n<nn1); n++)
 305         {
 306             is3              = 3*shift[n];
 307             shX              = shiftvec[is3];
 308             shY              = shiftvec[is3+1];
 309             shZ              = shiftvec[is3+2];
 310             nj0              = jindex[n];
 311             nj1              = jindex[n+1];
 312             ii               = iinr[n];
 313             ii3              = 3*ii;
 314             ix1              = shX + pos[ii3+0];
 315             iy1              = shY + pos[ii3+1];
 316             iz1              = shZ + pos[ii3+2];
 317             iq               = facel*charge[ii];
 318             nti              = 3*ntype*type[ii];
 319             weight_cg1       = wf[ii];
 320             vctot            = 0;
 321             Vvdwtot          = 0;
 322             fix1             = 0;
 323             fiy1             = 0;
 324             fiz1             = 0;
 325
 326             for(k=nj0; (k<nj1); k++)
 327             {
 328                 jnr              = jjnr[k];
 329                 weight_cg2       = wf[jnr];
 330                 weight_product   = weight_cg1*weight_cg2;
 331                 if (weight_product < ALMOST_ZERO) {
 332                 /* force is zero, skip this molecule */
 333                  continue;
 334                 }
 335                 else if (weight_product >= ALMOST_ONE)
 336                 {
 337                        hybscal = 1.0;
 338                 }
 339                 else
 340                 {
 341                    hybscal = weight_product;
 342                 }
 343                 j3               = 3*jnr;
 344                 jx1              = pos[j3+0];
 345                 jy1              = pos[j3+1];
 346                 jz1              = pos[j3+2];
 347                 dx11             = ix1 - jx1;
 348                 dy11             = iy1 - jy1;
 349                 dz11             = iz1 - jz1;
 350                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 351                 rinv11           = 1.0/sqrt(rsq11);
 352                 qq               = iq*charge[jnr];
 353                 tj               = nti+3*type[jnr];
 354                 c6               = vdwparam[tj];
 355                 cexp1            = vdwparam[tj+1];
 356                 cexp2            = vdwparam[tj+2];
 357                 rinvsq           = rinv11*rinv11;
 358                 krsq             = krf*rsq11;
 359                 vcoul            = qq*(rinv11+krsq-crf);
 360                 vctot            = vctot+vcoul;
 361                 rinvsix          = rinvsq*rinvsq*rinvsq;
 362                 Vvdw6            = c6*rinvsix;
 363                 br               = cexp2*rsq11*rinv11;
 364                 Vvdwexp          = cexp1*exp(-br);
 365                 Vvdwtot          = Vvdwtot+Vvdwexp-Vvdw6;
 366                 fscal            = (qq*(rinv11-2.0*krsq)+br*Vvdwexp-6.0*Vvdw6)*rinvsq;
 367                 fscal *= hybscal;
 368                 if(force_cap>0 && (fabs(fscal)> force_cap)){
 369                 fscal=force_cap*fscal/fabs(fscal);
 370                 }
 371                 tx               = fscal*dx11;
 372                 ty               = fscal*dy11;
 373                 tz               = fscal*dz11;
 374                 fix1             = fix1 + tx;
 375                 fiy1             = fiy1 + ty;
 376                 fiz1             = fiz1 + tz;
 377                 faction[j3+0]    = faction[j3+0] - tx;
 378                 faction[j3+1]    = faction[j3+1] - ty;
 379                 faction[j3+2]    = faction[j3+2] - tz;
 380             }
 381
 382             faction[ii3+0]   = faction[ii3+0] + fix1;
 383             faction[ii3+1]   = faction[ii3+1] + fiy1;
 384             faction[ii3+2]   = faction[ii3+2] + fiz1;
 385             fshift[is3]      = fshift[is3]+fix1;
 386             fshift[is3+1]    = fshift[is3+1]+fiy1;
 387             fshift[is3+2]    = fshift[is3+2]+fiz1;
 388             ggid             = gid[n];
 389             Vc[ggid]         = Vc[ggid] + vctot;
 390             Vvdw[ggid]       = Vvdw[ggid] + Vvdwtot;
 391             ninner           = ninner + nj1 - nj0;
 392         }
 393
 394         nouter           = nouter + nn1 - nn0;
 395     }
 396     while (nn1<nri);
 397
 398     *outeriter       = nouter;
 399     *inneriter       = ninner;
 400 }
 401
 402