PuReMD-old: more clean-up of linear algebra code. Remove or conditionally...

PuReMD-old: more clean-up of linear algebra code. Remove or conditionally enable debugging code (DEBUG preprocessor). Fix memory leak in SAI setup. Better memory allocation checks.

PuReMD/src/qEq.c

@@ -397,7 +397,7 @@ static void Compute_Preconditioner_QEq( reax_system *system, control_params *con
     t_pc = sparse_approx_inverse( system, data, workspace, mpi_data,
             workspace->H, workspace->H_spar_patt, &workspace->H_app_inv, control->nprocs );
 
-    MPI_Reduce(&t_pc, &total_pc, 1, MPI_DOUBLE, MPI_SUM, MASTER_NODE, mpi_data->world);
+    MPI_Reduce( &t_pc, &total_pc, 1, MPI_DOUBLE, MPI_SUM, MASTER_NODE, mpi_data->world );
 
     if( system->my_rank == MASTER_NODE )
     {
@@ -409,6 +409,7 @@ static void Compute_Preconditioner_QEq( reax_system *system, control_params *con
 #endif
 }
 
+
 void QEq( reax_system *system, control_params *control, simulation_data *data,
         storage *workspace, output_controls *out_control,
         mpi_datatypes *mpi_data )

PuReMD/src/reax_defs.h

@@ -126,7 +126,8 @@ enum message_tags { INIT = 0, UPDATE = 1, BNDRY = 2, UPDATE_BNDRY = 3,
 enum errors { FILE_NOT_FOUND = -10, UNKNOWN_ATOM_TYPE = -11,
               CANNOT_OPEN_FILE = -12, CANNOT_INITIALIZE = -13,
               INSUFFICIENT_MEMORY = -14, UNKNOWN_OPTION = -15,
-              INVALID_INPUT = -16, INVALID_GEO = -17
+              INVALID_INPUT = -16, INVALID_GEO = -17,
+              RUNTIME_ERROR = -18,
             };
 
 enum exchanges { NONE = 0, NEAR_EXCH = 1, FULL_EXCH = 2 };