ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Pointer moved to reax lists

Browse Source
This commit is contained in:
mkanski
2019-03-25 14:18:55 +01:00
parent 3a4bb6f980
commit 111ff4475e
11 changed files with 290 additions and 280 deletions
Download Patch File Download Diff File Expand all files Collapse all files

21
src/USER-REAXC/pair_reaxc.cpp
View File

@ -108,6 +108,8 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
system->bndry_cuts.ghost_cutoff = 0;
system->my_atoms = NULL;
system->pair_ptr = this;
system->error_ptr = this->lmp->error;
control->error_ptr = this->lmp->error;
system->omp_active = 0;
@ -139,13 +141,13 @@ PairReaxC::~PairReaxC()
if (control->tabulate ) Deallocate_Lookup_Tables( lmp, system);
if (control->hbond_cut > 0 ) Delete_List( lmp, lists+HBONDS, world);
Delete_List( lmp, lists+BONDS, world );
Delete_List( lmp, lists+THREE_BODIES, world );
Delete_List( lmp, lists+FAR_NBRS, world );
if (control->hbond_cut > 0 ) Delete_List( lists+HBONDS, world);
Delete_List( lists+BONDS, world );
Delete_List( lists+THREE_BODIES, world );
Delete_List( lists+FAR_NBRS, world );
DeAllocate_Workspace( lmp, control, workspace );
DeAllocate_System( lmp, system );
DeAllocate_Workspace( control, workspace );
DeAllocate_System( system );
}
memory->destroy( system );
@ -437,13 +439,14 @@ void PairReaxC::setup( )
// initialize my data structures
PreAllocate_Space( lmp, system, control, workspace, world );
PreAllocate_Space( system, control, workspace, world );
write_reax_atoms();
int num_nbrs = estimate_reax_lists();
if(!Make_List(lmp, system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
if(!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
lists+FAR_NBRS, world))
error->one(FLERR,"Pair reax/c problem in far neighbor list");
(lists+FAR_NBRS)->error_ptr=lmp->error;
write_reax_lists();
Initialize( lmp, system, control, data, workspace, &lists, out_control,
@ -466,7 +469,7 @@ void PairReaxC::setup( )
// check if I need to shrink/extend my data-structs
ReAllocate( lmp, system, control, data, workspace, &lists, mpi_data );
ReAllocate( system, control, data, workspace, &lists, mpi_data );
}
bigint local_ngroup = list->inum;