forked from lijiext/lammps
try PairTableKokkos : public PairTable
realize that there is a lot of copy-paste in this codebase.
This commit is contained in:
Dan Ibanez
parent
62dea1bb63
commit
17bdb57bb4
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@ -59,17 +59,8 @@ PairTableKokkos<DeviceType>::PairTableKokkos(LAMMPS *lmp) : Pair(lmp)
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template<class DeviceType>
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PairTableKokkos<DeviceType>::~PairTableKokkos()
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{
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/* for (int m = 0; m < ntables; m++) free_table(&tables[m]);
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memory->sfree(tables);
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(tabindex);
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}*/
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delete h_table;
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delete d_table;
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}
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/* ---------------------------------------------------------------------- */
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@ -190,26 +181,15 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
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union_int_float_t rsq_lookup;
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double fpair;
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const int tidx = d_table_const.tabindex(itype,jtype);
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//const Table* const tb = &tables[tabindex[itype][jtype]];
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//if (rsq < d_table_const.innersq(tidx))
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// error->one(FLERR,"Pair distance < table inner cutoff");
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if (Specialisation::TabStyle == LOOKUP) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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//if (itable >= tlm1)
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// error->one(FLERR,"Pair distance > table outer cutoff");
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fpair = d_table_const.f(tidx,itable);
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} else if (Specialisation::TabStyle == LINEAR) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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//if (itable >= tlm1)
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// error->one(FLERR,"Pair distance > table outer cutoff");
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const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
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fpair = d_table_const.f(tidx,itable) + fraction*d_table_const.df(tidx,itable);
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} else if (Specialisation::TabStyle == SPLINE) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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//if (itable >= tlm1)
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// error->one(FLERR,"Pair distance > table outer cutoff");
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const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
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const double a = 1.0 - b;
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fpair = a * d_table_const.f(tidx,itable) + b * d_table_const.f(tidx,itable+1) +
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@ -235,26 +215,15 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
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double evdwl;
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union_int_float_t rsq_lookup;
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const int tidx = d_table_const.tabindex(itype,jtype);
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//const Table* const tb = &tables[tabindex[itype][jtype]];
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//if (rsq < d_table_const.innersq(tidx))
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// error->one(FLERR,"Pair distance < table inner cutoff");
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if (Specialisation::TabStyle == LOOKUP) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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//if (itable >= tlm1)
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// error->one(FLERR,"Pair distance > table outer cutoff");
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evdwl = d_table_const.e(tidx,itable);
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} else if (Specialisation::TabStyle == LINEAR) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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//if (itable >= tlm1)
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// error->one(FLERR,"Pair distance > table outer cutoff");
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const double fraction = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
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evdwl = d_table_const.e(tidx,itable) + fraction*d_table_const.de(tidx,itable);
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} else if (Specialisation::TabStyle == SPLINE) {
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const int itable = static_cast<int> ((rsq - d_table_const.innersq(tidx)) * d_table_const.invdelta(tidx));
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//if (itable >= tlm1)
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// error->one(FLERR,"Pair distance > table outer cutoff");
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const double b = (rsq - d_table_const.rsq(tidx,itable)) * d_table_const.invdelta(tidx);
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const double a = 1.0 - b;
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evdwl = a * d_table_const.e(tidx,itable) + b * d_table_const.e(tidx,itable+1) +
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@ -383,18 +352,10 @@ void PairTableKokkos<DeviceType>::create_kokkos_tables()
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template<class DeviceType>
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void PairTableKokkos<DeviceType>::allocate()
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{
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allocated = 1;
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const int nt = atom->ntypes + 1;
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memory->create(setflag,nt,nt,"pair:setflag");
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memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
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memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
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PairTable::allocate();
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d_table_const.cutsq = d_table->cutsq;
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d_table_const.tabindex = d_table->tabindex;
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memset(&setflag[0][0],0,nt*nt*sizeof(int));
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memset(&cutsq[0][0],0,nt*nt*sizeof(double));
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memset(&tabindex[0][0],0,nt*nt*sizeof(int));
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}
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/* ----------------------------------------------------------------------
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@ -1082,143 +1043,6 @@ double PairTableKokkos<DeviceType>::splint(double *xa, double *ya, double *y2a,
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return y;
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairTableKokkos<DeviceType>::write_restart(FILE *fp)
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{
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write_restart_settings(fp);
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairTableKokkos<DeviceType>::read_restart(FILE *fp)
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{
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read_restart_settings(fp);
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allocate();
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairTableKokkos<DeviceType>::write_restart_settings(FILE *fp)
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{
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fwrite(&tabstyle,sizeof(int),1,fp);
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fwrite(&tablength,sizeof(int),1,fp);
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fwrite(&ewaldflag,sizeof(int),1,fp);
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fwrite(&pppmflag,sizeof(int),1,fp);
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fwrite(&msmflag,sizeof(int),1,fp);
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fwrite(&dispersionflag,sizeof(int),1,fp);
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fwrite(&tip4pflag,sizeof(int),1,fp);
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void PairTableKokkos<DeviceType>::read_restart_settings(FILE *fp)
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{
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if (comm->me == 0) {
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fread(&tabstyle,sizeof(int),1,fp);
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fread(&tablength,sizeof(int),1,fp);
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fread(&ewaldflag,sizeof(int),1,fp);
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fread(&pppmflag,sizeof(int),1,fp);
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fread(&msmflag,sizeof(int),1,fp);
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fread(&dispersionflag,sizeof(int),1,fp);
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fread(&tip4pflag,sizeof(int),1,fp);
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}
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MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
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MPI_Bcast(&tablength,1,MPI_INT,0,world);
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MPI_Bcast(&ewaldflag,1,MPI_INT,0,world);
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MPI_Bcast(&pppmflag,1,MPI_INT,0,world);
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MPI_Bcast(&msmflag,1,MPI_INT,0,world);
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MPI_Bcast(&dispersionflag,1,MPI_INT,0,world);
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MPI_Bcast(&tip4pflag,1,MPI_INT,0,world);
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}
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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double PairTableKokkos<DeviceType>::single(int i, int j, int itype, int jtype, double rsq,
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double factor_coul, double factor_lj,
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double &fforce)
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{
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int itable;
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double fraction,value,a,b,phi;
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int tlm1 = tablength - 1;
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Table *tb = &tables[tabindex[itype][jtype]];
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if (rsq < tb->innersq) error->one(FLERR,"Pair distance < table inner cutoff");
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if (tabstyle == LOOKUP) {
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itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
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if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
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fforce = factor_lj * tb->f[itable];
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} else if (tabstyle == LINEAR) {
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itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
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if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
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fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
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value = tb->f[itable] + fraction*tb->df[itable];
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fforce = factor_lj * value;
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} else if (tabstyle == SPLINE) {
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itable = static_cast<int> ((rsq-tb->innersq) * tb->invdelta);
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if (itable >= tlm1) error->one(FLERR,"Pair distance > table outer cutoff");
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b = (rsq - tb->rsq[itable]) * tb->invdelta;
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a = 1.0 - b;
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value = a * tb->f[itable] + b * tb->f[itable+1] +
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((a*a*a-a)*tb->f2[itable] + (b*b*b-b)*tb->f2[itable+1]) *
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tb->deltasq6;
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fforce = factor_lj * value;
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} else {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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itable = rsq_lookup.i & tb->nmask;
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itable >>= tb->nshiftbits;
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fraction = (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
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value = tb->f[itable] + fraction*tb->df[itable];
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fforce = factor_lj * value;
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}
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if (tabstyle == LOOKUP)
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phi = tb->e[itable];
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else if (tabstyle == LINEAR || tabstyle == BITMAP)
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phi = tb->e[itable] + fraction*tb->de[itable];
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else
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phi = a * tb->e[itable] + b * tb->e[itable+1] +
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((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) * tb->deltasq6;
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return factor_lj*phi;
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}
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/* ----------------------------------------------------------------------
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return the Coulomb cutoff for tabled potentials
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called by KSpace solvers which require that all pairwise cutoffs be the same
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loop over all tables not just those indexed by tabindex[i][j] since
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no way to know which tables are active since pair::init() not yet called
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------------------------------------------------------------------------- */
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template<class DeviceType>
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void *PairTableKokkos<DeviceType>::extract(const char *str, int &dim)
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{
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if (strcmp(str,"cut_coul") != 0) return NULL;
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if (ntables == 0) error->all(FLERR,"All pair coeffs are not set");
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double cut_coul = tables[0].cut;
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for (int m = 1; m < ntables; m++)
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if (tables[m].cut != cut_coul)
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error->all(FLERR,
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"Pair table cutoffs must all be equal to use with KSpace");
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dim = 0;
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return &tables[0].cut;
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}
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template<class DeviceType>
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void PairTableKokkos<DeviceType>::init_style()
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{
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@ -1246,91 +1070,6 @@ void PairTableKokkos<DeviceType>::init_style()
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}
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}
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/*
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template <class DeviceType> template<int NEIGHFLAG>
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KOKKOS_INLINE_FUNCTION
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void PairTableKokkos<DeviceType>::
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ev_tally(EV_FLOAT &ev, const int &i, const int &j, const F_FLOAT &fpair,
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const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const
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{
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const int EFLAG = eflag;
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const int NEWTON_PAIR = newton_pair;
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const int VFLAG = vflag_either;
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if (EFLAG) {
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if (eflag_atom) {
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E_FLOAT epairhalf = 0.5 * (ev.evdwl + ev.ecoul);
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if (NEWTON_PAIR || i < nlocal) eatom[i] += epairhalf;
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if (NEWTON_PAIR || j < nlocal) eatom[j] += epairhalf;
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}
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}
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if (VFLAG) {
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const E_FLOAT v0 = delx*delx*fpair;
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const E_FLOAT v1 = dely*dely*fpair;
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const E_FLOAT v2 = delz*delz*fpair;
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const E_FLOAT v3 = delx*dely*fpair;
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const E_FLOAT v4 = delx*delz*fpair;
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const E_FLOAT v5 = dely*delz*fpair;
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if (vflag_global) {
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if (NEIGHFLAG) {
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if (NEWTON_PAIR) {
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ev.v[0] += v0;
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ev.v[1] += v1;
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ev.v[2] += v2;
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ev.v[3] += v3;
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ev.v[4] += v4;
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ev.v[5] += v5;
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} else {
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if (i < nlocal) {
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ev.v[0] += 0.5*v0;
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ev.v[1] += 0.5*v1;
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ev.v[2] += 0.5*v2;
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ev.v[3] += 0.5*v3;
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ev.v[4] += 0.5*v4;
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ev.v[5] += 0.5*v5;
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}
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if (j < nlocal) {
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ev.v[0] += 0.5*v0;
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ev.v[1] += 0.5*v1;
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ev.v[2] += 0.5*v2;
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ev.v[3] += 0.5*v3;
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ev.v[4] += 0.5*v4;
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ev.v[5] += 0.5*v5;
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}
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}
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} else {
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ev.v[0] += 0.5*v0;
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ev.v[1] += 0.5*v1;
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ev.v[2] += 0.5*v2;
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ev.v[3] += 0.5*v3;
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ev.v[4] += 0.5*v4;
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ev.v[5] += 0.5*v5;
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}
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}
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if (vflag_atom) {
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if (NEWTON_PAIR || i < nlocal) {
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d_vatom(i,0) += 0.5*v0;
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d_vatom(i,1) += 0.5*v1;
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d_vatom(i,2) += 0.5*v2;
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d_vatom(i,3) += 0.5*v3;
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d_vatom(i,4) += 0.5*v4;
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d_vatom(i,5) += 0.5*v5;
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}
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if (NEWTON_PAIR || (NEIGHFLAG && j < nlocal)) {
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d_vatom(j,0) += 0.5*v0;
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d_vatom(j,1) += 0.5*v1;
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d_vatom(j,2) += 0.5*v2;
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d_vatom(j,3) += 0.5*v3;
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d_vatom(j,4) += 0.5*v4;
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d_vatom(j,5) += 0.5*v5;
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}
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}
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}
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}
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*/
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template<class DeviceType>
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void PairTableKokkos<DeviceType>::cleanup_copy() {
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// WHY needed: this prevents parent copy from deallocating any arrays
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@ -22,7 +22,7 @@ PairStyle(table/kk/host,PairTableKokkos<LMPHostType>)
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#ifndef LMP_PAIR_TABLE_KOKKOS_H
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#define LMP_PAIR_TABLE_KOKKOS_H
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#include "pair.h"
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#include "pair_table.h"
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#include "pair_kokkos.h"
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#include "neigh_list_kokkos.h"
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#include "atom_kokkos.h"
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@ -38,7 +38,7 @@ template <class DeviceType, int NEIGHFLAG, int TABSTYLE>
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class PairTableComputeFunctor;
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template<class DeviceType>
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class PairTableKokkos : public Pair {
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class PairTableKokkos : public PairTable {
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public:
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enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
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@ -53,28 +53,15 @@ class PairTableKokkos : public Pair {
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template<int TABSTYLE>
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void compute_style(int, int);
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/*template<int EVFLAG, int NEIGHFLAG, int NEWTON_PAIR, int TABSTYLE>
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KOKKOS_FUNCTION
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EV_FLOAT compute_item(const int& i,
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const NeighListKokkos<DeviceType> &list) const;
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*/
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void settings(int, char **);
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void coeff(int, char **);
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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double single(int, int, int, int, double, double, double, double &);
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void *extract(const char *, int &);
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void init_style();
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protected:
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enum{LOOKUP,LINEAR,SPLINE,BITMAP};
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int tabstyle,tablength;
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/*struct TableDeviceConst {
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typename ArrayTypes<DeviceType>::t_ffloat_2d_randomread cutsq;
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typename ArrayTypes<DeviceType>::t_int_2d_randomread tabindex;
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@ -116,19 +103,15 @@ class PairTableKokkos : public Pair {
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double innersq,delta,invdelta,deltasq6;
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double *rsq,*drsq,*e,*de,*f,*df,*e2,*f2;
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};
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int ntables;
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Table *tables;
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TableDeviceConst d_table_const;
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TableDevice* d_table;
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TableHost* h_table;
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int **tabindex;
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F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
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typename ArrayTypes<DeviceType>::t_ffloat_2d d_cutsq;
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void allocate();
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void read_table(Table *, char *, char *);
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virtual void allocate();
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void param_extract(Table *, char *);
|
||||
void bcast_table(Table *);
|
||||
void spline_table(Table *);
|
||||
|
|
|
|||
Loading…
Reference in New Issue