src/gromacs/gmxlib/nonbonded/nb_kernel_adress_c/nb_kernel300_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_kernel300_adress.h"
  28
  29
  30
  31 /*
  32  * Gromacs nonbonded kernel nb_kernel300_adress_cg
  33  * Coulomb interaction:     Tabulated
  34  * VdW interaction:         Not calculated
  35  * water optimization:      No
  36  * Calculate forces:        yes
  37  */
  38 void nb_kernel300_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         iq;
  79     real         qq,vcoul,vctot;
  80     real         r,rt,eps,eps2;
  81     int           n0,nnn;
  82     real         Y,F,Geps,Heps2,Fp,VV;
  83     real         FF;
  84     real         fijC;
  85     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
  86     real         jx1,jy1,jz1;
  87     real         dx11,dy11,dz11,rsq11,rinv11;
  88     real         weight_cg1, weight_cg2, weight_product;
  89     real         hybscal;
  90
  91     nri              = *p_nri;
  92     ntype            = *p_ntype;
  93     nthreads         = *p_nthreads;
  94     facel            = *p_facel;
  95     krf              = *p_krf;
  96     crf              = *p_crf;
  97     tabscale         = *p_tabscale;
  98     nouter           = 0;
  99     ninner           = 0;
 100
 101     do
 102     {
 103         #ifdef GMX_THREAD_SHM_FDECOMP
 104         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 105         nn0              = *count;
 106         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 107         *count           = nn1;
 108         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 109         if(nn1>nri) nn1=nri;
 110         #else
 111         nn0 = 0;
 112         nn1 = nri;
 113         #endif
 114
 115         for(n=nn0; (n<nn1); n++)
 116         {
 117             is3              = 3*shift[n];
 118             shX              = shiftvec[is3];
 119             shY              = shiftvec[is3+1];
 120             shZ              = shiftvec[is3+2];
 121             nj0              = jindex[n];
 122             nj1              = jindex[n+1];
 123             ii               = iinr[n];
 124             ii3              = 3*ii;
 125             ix1              = shX + pos[ii3+0];
 126             iy1              = shY + pos[ii3+1];
 127             iz1              = shZ + pos[ii3+2];
 128             iq               = facel*charge[ii];
 129             weight_cg1       = wf[ii];
 130             vctot            = 0;
 131             fix1             = 0;
 132             fiy1             = 0;
 133             fiz1             = 0;
 134
 135             for(k=nj0; (k<nj1); k++)
 136             {
 137                 jnr              = jjnr[k];
 138                 weight_cg2       = wf[jnr];
 139                 weight_product   = weight_cg1*weight_cg2;
 140                 if (weight_product < ALMOST_ZERO) {
 141                        hybscal = 1.0;
 142                 }
 143                 else if (weight_product >= ALMOST_ONE)
 144                 {
 145                   /* force is zero, skip this molecule */
 146                        continue;
 147                 }
 148                 else
 149                 {
 150                    hybscal = 1.0 - weight_product;
 151                 }
 152                 j3               = 3*jnr;
 153                 jx1              = pos[j3+0];
 154                 jy1              = pos[j3+1];
 155                 jz1              = pos[j3+2];
 156                 dx11             = ix1 - jx1;
 157                 dy11             = iy1 - jy1;
 158                 dz11             = iz1 - jz1;
 159                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 160                 rinv11           = 1.0/sqrt(rsq11);
 161                 qq               = iq*charge[jnr];
 162                 r                = rsq11*rinv11;
 163                 rt               = r*tabscale;
 164                 n0               = rt;
 165                 eps              = rt-n0;
 166                 eps2             = eps*eps;
 167                 nnn              = 4*n0;
 168                 Y                = VFtab[nnn];
 169                 F                = VFtab[nnn+1];
 170                 Geps             = eps*VFtab[nnn+2];
 171                 Heps2            = eps2*VFtab[nnn+3];
 172                 Fp               = F+Geps+Heps2;
 173                 VV               = Y+eps*Fp;
 174                 FF               = Fp+Geps+2.0*Heps2;
 175                 vcoul            = qq*VV;
 176                 fijC             = qq*FF;
 177                 vctot            = vctot + vcoul;
 178                 fscal            = -((fijC)*tabscale)*rinv11;
 179                 fscal *= hybscal;
 180                 tx               = fscal*dx11;
 181                 ty               = fscal*dy11;
 182                 tz               = fscal*dz11;
 183                 fix1             = fix1 + tx;
 184                 fiy1             = fiy1 + ty;
 185                 fiz1             = fiz1 + tz;
 186                 faction[j3+0]    = faction[j3+0] - tx;
 187                 faction[j3+1]    = faction[j3+1] - ty;
 188                 faction[j3+2]    = faction[j3+2] - tz;
 189             }
 190
 191             faction[ii3+0]   = faction[ii3+0] + fix1;
 192             faction[ii3+1]   = faction[ii3+1] + fiy1;
 193             faction[ii3+2]   = faction[ii3+2] + fiz1;
 194             fshift[is3]      = fshift[is3]+fix1;
 195             fshift[is3+1]    = fshift[is3+1]+fiy1;
 196             fshift[is3+2]    = fshift[is3+2]+fiz1;
 197             ggid             = gid[n];
 198             Vc[ggid]         = Vc[ggid] + vctot;
 199             ninner           = ninner + nj1 - nj0;
 200         }
 201
 202         nouter           = nouter + nn1 - nn0;
 203     }
 204     while (nn1<nri);
 205
 206     *outeriter       = nouter;
 207     *inneriter       = ninner;
 208 }
 209
 210
 211
 212
 213
 214 /*
 215  * Gromacs nonbonded kernel nb_kernel300_adress_ex
 216  * Coulomb interaction:     Tabulated
 217  * VdW interaction:         Not calculated
 218  * water optimization:      No
 219  * Calculate forces:        yes
 220  */
 221 void nb_kernel300_adress_ex(
 222                     int *           p_nri,
 223                     int *           iinr,
 224                     int *           jindex,
 225                     int *           jjnr,
 226                     int *           shift,
 227                     real *         shiftvec,
 228                     real *         fshift,
 229                     int *           gid,
 230                     real *         pos,
 231                     real *         faction,
 232                     real *         charge,
 233                     real *         p_facel,
 234                     real *         p_krf,
 235                     real *         p_crf,
 236                     real *         Vc,
 237                     int *           type,
 238                     int *           p_ntype,
 239                     real *         vdwparam,
 240                     real *         Vvdw,
 241                     real *         p_tabscale,
 242                     real *         VFtab,
 243                     real *         invsqrta,
 244                     real *         dvda,
 245                     real *         p_gbtabscale,
 246                     real *         GBtab,
 247                     int *           p_nthreads,
 248                     int *           count,
 249                     void *          mtx,
 250                     int *           outeriter,
 251                     int *           inneriter,
 252                     real           force_cap,
 253                     real *         wf)
 254 {
 255     int           nri,ntype,nthreads;
 256     real         facel,krf,crf,tabscale,gbtabscale;
 257     int           n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
 258     int           nn0,nn1,nouter,ninner;
 259     real         shX,shY,shZ;
 260     real         fscal,tx,ty,tz;
 261     real         iq;
 262     real         qq,vcoul,vctot;
 263     real         r,rt,eps,eps2;
 264     int           n0,nnn;
 265     real         Y,F,Geps,Heps2,Fp,VV;
 266     real         FF;
 267     real         fijC;
 268     real         ix1,iy1,iz1,fix1,fiy1,fiz1;
 269     real         jx1,jy1,jz1;
 270     real         dx11,dy11,dz11,rsq11,rinv11;
 271     real         weight_cg1, weight_cg2, weight_product;
 272     real         hybscal;
 273
 274     nri              = *p_nri;
 275     ntype            = *p_ntype;
 276     nthreads         = *p_nthreads;
 277     facel            = *p_facel;
 278     krf              = *p_krf;
 279     crf              = *p_crf;
 280     tabscale         = *p_tabscale;
 281     nouter           = 0;
 282     ninner           = 0;
 283
 284     do
 285     {
 286         #ifdef GMX_THREAD_SHM_FDECOMP
 287         tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
 288         nn0              = *count;
 289         nn1              = nn0+(nri-nn0)/(2*nthreads)+10;
 290         *count           = nn1;
 291         tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
 292         if(nn1>nri) nn1=nri;
 293         #else
 294         nn0 = 0;
 295         nn1 = nri;
 296         #endif
 297
 298         for(n=nn0; (n<nn1); n++)
 299         {
 300             is3              = 3*shift[n];
 301             shX              = shiftvec[is3];
 302             shY              = shiftvec[is3+1];
 303             shZ              = shiftvec[is3+2];
 304             nj0              = jindex[n];
 305             nj1              = jindex[n+1];
 306             ii               = iinr[n];
 307             ii3              = 3*ii;
 308             ix1              = shX + pos[ii3+0];
 309             iy1              = shY + pos[ii3+1];
 310             iz1              = shZ + pos[ii3+2];
 311             iq               = facel*charge[ii];
 312             weight_cg1       = wf[ii];
 313             vctot            = 0;
 314             fix1             = 0;
 315             fiy1             = 0;
 316             fiz1             = 0;
 317
 318             for(k=nj0; (k<nj1); k++)
 319             {
 320                 jnr              = jjnr[k];
 321                 weight_cg2       = wf[jnr];
 322                 weight_product   = weight_cg1*weight_cg2;
 323                 if (weight_product < ALMOST_ZERO) {
 324                 /* force is zero, skip this molecule */
 325                  continue;
 326                 }
 327                 else if (weight_product >= ALMOST_ONE)
 328                 {
 329                        hybscal = 1.0;
 330                 }
 331                 else
 332                 {
 333                    hybscal = weight_product;
 334                 }
 335                 j3               = 3*jnr;
 336                 jx1              = pos[j3+0];
 337                 jy1              = pos[j3+1];
 338                 jz1              = pos[j3+2];
 339                 dx11             = ix1 - jx1;
 340                 dy11             = iy1 - jy1;
 341                 dz11             = iz1 - jz1;
 342                 rsq11            = dx11*dx11+dy11*dy11+dz11*dz11;
 343                 rinv11           = 1.0/sqrt(rsq11);
 344                 qq               = iq*charge[jnr];
 345                 r                = rsq11*rinv11;
 346                 rt               = r*tabscale;
 347                 n0               = rt;
 348                 eps              = rt-n0;
 349                 eps2             = eps*eps;
 350                 nnn              = 4*n0;
 351                 Y                = VFtab[nnn];
 352                 F                = VFtab[nnn+1];
 353                 Geps             = eps*VFtab[nnn+2];
 354                 Heps2            = eps2*VFtab[nnn+3];
 355                 Fp               = F+Geps+Heps2;
 356                 VV               = Y+eps*Fp;
 357                 FF               = Fp+Geps+2.0*Heps2;
 358                 vcoul            = qq*VV;
 359                 fijC             = qq*FF;
 360                 vctot            = vctot + vcoul;
 361                 fscal            = -((fijC)*tabscale)*rinv11;
 362                 fscal *= hybscal;
 363                 tx               = fscal*dx11;
 364                 ty               = fscal*dy11;
 365                 tz               = fscal*dz11;
 366                 fix1             = fix1 + tx;
 367                 fiy1             = fiy1 + ty;
 368                 fiz1             = fiz1 + tz;
 369                 faction[j3+0]    = faction[j3+0] - tx;
 370                 faction[j3+1]    = faction[j3+1] - ty;
 371                 faction[j3+2]    = faction[j3+2] - tz;
 372             }
 373
 374             faction[ii3+0]   = faction[ii3+0] + fix1;
 375             faction[ii3+1]   = faction[ii3+1] + fiy1;
 376             faction[ii3+2]   = faction[ii3+2] + fiz1;
 377             fshift[is3]      = fshift[is3]+fix1;
 378             fshift[is3+1]    = fshift[is3+1]+fiy1;
 379             fshift[is3+2]    = fshift[is3+2]+fiz1;
 380             ggid             = gid[n];
 381             Vc[ggid]         = Vc[ggid] + vctot;
 382             ninner           = ninner + nj1 - nj0;
 383         }
 384
 385         nouter           = nouter + nn1 - nn0;
 386     }
 387     while (nn1<nri);
 388
 389     *outeriter       = nouter;
 390     *inneriter       = ninner;
 391 }
 392
 393