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Removed unnecessary MPI_comm

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This commit is contained in:
mkanski
2019-03-25 16:45:59 +01:00
parent 83e458af0b
commit a89a2de9d4
20 changed files with 192 additions and 241 deletions
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16
src/USER-REAXC/pair_reaxc.cpp
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@ -141,10 +141,10 @@ PairReaxC::~PairReaxC()
if (control->tabulate ) Deallocate_Lookup_Tables( system);
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 );
if (control->hbond_cut > 0 ) Delete_List( lists+HBONDS );
Delete_List( lists+BONDS );
Delete_List( lists+THREE_BODIES );
Delete_List( lists+FAR_NBRS );
DeAllocate_Workspace( control, workspace );
DeAllocate_System( system );
@ -439,12 +439,12 @@ void PairReaxC::setup( )
// initialize my data structures
PreAllocate_Space( system, control, workspace, world );
PreAllocate_Space( system, control, workspace );
write_reax_atoms();
int num_nbrs = estimate_reax_lists();
if(!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
lists+FAR_NBRS, world))
lists+FAR_NBRS))
error->one(FLERR,"Pair reax/c problem in far neighbor list");
(lists+FAR_NBRS)->error_ptr=lmp->error;
@ -469,7 +469,7 @@ void PairReaxC::setup( )
// check if I need to shrink/extend my data-structs
ReAllocate( system, control, data, workspace, &lists, mpi_data );
ReAllocate( system, control, data, workspace, &lists );
}
bigint local_ngroup = list->inum;
@ -521,7 +521,7 @@ void PairReaxC::compute(int eflag, int vflag)
setup();
Reset( system, control, data, workspace, &lists, world );
Reset( system, control, data, workspace, &lists );
workspace->realloc.num_far = write_reax_lists();
// timing for filling in the reax lists
if (comm->me == 0) {