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Searched refs:num_atom_types (Results 1 – 6 of 6) sorted by relevance

/dports/science/lammps/lammps-stable_29Sep2021/src/REAXFF/
H A Dreaxff_lookup.cpp163 const int num_atom_types = system->reax_param.num_atom_types; in Init_Lookup_Tables() local
164 int *existing_types = new int[num_atom_types]; in Init_Lookup_Tables()
165 int *aggregated = new int[num_atom_types]; in Init_Lookup_Tables()
181 scalloc(system->error_ptr, num_atom_types, sizeof(LR_lookup_table*), "lookup:LR"); in Init_Lookup_Tables()
182 for (i = 0; i < num_atom_types; ++i) in Init_Lookup_Tables()
184 scalloc(system->error_ptr, num_atom_types, sizeof(LR_lookup_table), "lookup:LR[i]"); in Init_Lookup_Tables()
186 for (i = 0; i < num_atom_types; ++i) in Init_Lookup_Tables()
191 MPI_Allreduce(existing_types, aggregated, num_atom_types, MPI_INT, MPI_SUM, world); in Init_Lookup_Tables()
193 for (i = 0; i < num_atom_types; ++i) { in Init_Lookup_Tables()
195 for (j = i; j < num_atom_types; ++j) { in Init_Lookup_Tables()
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H A Dreaxff_types.h170 int num_atom_types; member
H A Dreaxff_ffield.cpp112 reax->num_atom_types = n; in Read_Force_Field()
594 MPI_Bcast(&reax->num_atom_types,1,MPI_INT,0,world); in Read_Force_Field()
595 const int n = reax->num_atom_types; in Read_Force_Field()
H A Dpair_reaxff.cpp291 int nreax_types = api->system->reax_param.num_atom_types; in coeff()
/dports/science/lammps/lammps-stable_29Sep2021/src/SMTBQ/
H A Dpair_smtbq.cpp312 int num_atom_types,i,k,m,test,j,verbose; in read_file() local
365 num_atom_types = atoi(words[1]); in read_file()
368 memory->create(intype,num_atom_types,num_atom_types,"pair:intype"); in read_file()
371 for (i = 0; i < num_atom_types; i++) { in read_file()
372 for (j = 0; j < num_atom_types; j++) { in read_file()
382 nparams = maxparam = num_atom_types; in read_file()
389 for (i=0; i < num_atom_types; i++) in read_file()
407 for (i=0; i<num_atom_types; i++) { in read_file()
492 for (i = 0; i <num_atom_types; i++) in read_file()
499 for (j = 0; j <num_atom_types; j++) in read_file()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dpair_reaxff_kokkos.cpp436 int num_atom_types; in Init_Lookup_Tables() local
448 num_atom_types = atom->ntypes; in Init_Lookup_Tables()
464 scalloc(api->control->error_ptr, num_atom_types+1, sizeof(LR_lookup_table*), "lookup:LR"); in Init_Lookup_Tables()
465 for (i = 0; i < num_atom_types+1; ++i) in Init_Lookup_Tables()
467 scalloc(api->control->error_ptr, num_atom_types+1, sizeof(LR_lookup_table), "lookup:LR[i]"); in Init_Lookup_Tables()
469 for (i = 1; i <= num_atom_types; ++i) { in Init_Lookup_Tables()
470 for (j = i; j <= num_atom_types; ++j) { in Init_Lookup_Tables()