Searched refs:num_atom_types (Results 1 – 6 of 6) sorted by relevance
/dports/science/lammps/lammps-stable_29Sep2021/src/REAXFF/ |
H A D | reaxff_lookup.cpp | 163 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() [all …]
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H A D | reaxff_types.h | 170 int num_atom_types; member
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H A D | reaxff_ffield.cpp | 112 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()
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H A D | pair_reaxff.cpp | 291 int nreax_types = api->system->reax_param.num_atom_types; in coeff()
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/dports/science/lammps/lammps-stable_29Sep2021/src/SMTBQ/ |
H A D | pair_smtbq.cpp | 312 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() [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | pair_reaxff_kokkos.cpp | 436 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()
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