diff --git a/PuReMD/src/allocate.c b/PuReMD/src/allocate.c index 77b4164d9b4e4a8907310b4026da9b0f4c1b5274..862aa0e14f9a291717edee996102afa28eee0b99 100644 --- a/PuReMD/src/allocate.c +++ b/PuReMD/src/allocate.c @@ -1048,8 +1048,8 @@ void ReAllocate( reax_system *system, control_params *control, break; } } - } #endif + } if ( mpi_flag ) { @@ -1094,7 +1094,6 @@ void ReAllocate( reax_system *system, control_params *control, #endif /* reallocate mpi buffers */ - Deallocate_MPI_Buffers( mpi_data ); ret = Allocate_MPI_Buffers( mpi_data, system->est_recv, system->my_nbrs, msg ); diff --git a/PuReMD/src/init_md.c b/PuReMD/src/init_md.c index b811582041bcd06ec6bc3afc8d8d82c99f8aea4b..4e3000b58763a22ae047c22d5806a6f1c903be1a 100644 --- a/PuReMD/src/init_md.c +++ b/PuReMD/src/init_md.c @@ -596,8 +596,13 @@ int Init_Lists( reax_system *system, control_params *control, } else { +#if defined(NEUTRAL_TERRITORY) + far_nbr_list_format = FULL_LIST; + cm_format = SYM_FULL_MATRIX; +#else far_nbr_list_format = HALF_LIST; cm_format = SYM_HALF_MATRIX; +#endif } //for( i = 0; i < MAX_NBRS; ++i ) nrecv[i] = system->my_nbrs[i].est_recv; @@ -647,7 +652,7 @@ int Init_Lists( reax_system *system, control_params *control, #if defined(NEUTRAL_TERRITORY) Allocate_Matrix( &(workspace->H), matrix_dim, Htop, cm_format, comm ); #else - Allocate_Matrix( &(workspace->H), system->local_cap, Htop, comm ); + Allocate_Matrix( &(workspace->H), system->local_cap, Htop, cm_format, comm ); #endif workspace->L = NULL; workspace->U = NULL; diff --git a/PuReMD/src/reax_types.h b/PuReMD/src/reax_types.h index 9957f14830b6456188176b47ae8503146276f1b7..464bfb3a02f5b3e98a7e955d2d2cc659c27cff4c 100644 --- a/PuReMD/src/reax_types.h +++ b/PuReMD/src/reax_types.h @@ -40,7 +40,7 @@ /************* SOME DEFS - crucial for reax_types.h *********/ #define PURE_REAX -//#define NT_DEBUG +#define NEUTRAL_TERRITORY //#define LAMMPS_REAX //#define DEBUG //#define DEBUG_FOCUS