diff --git a/PuReMD/src/linear_solvers.c b/PuReMD/src/linear_solvers.c index 4666ce9329ce174d7666e63e3f19d6d51a9eada8..de7244be6a5e626381b4794f85ab4a584d268f09 100644 --- a/PuReMD/src/linear_solvers.c +++ b/PuReMD/src/linear_solvers.c @@ -186,7 +186,7 @@ real setup_sparse_approx_inverse( reax_system *system, simulation_data *data, st n_local = 0; for( i = 0; i < num_rows; ++i ) { - n_local += A->end[i] - A->start[i]; + n_local += (A->end[i] - A->start[i] + 9)/10; } s_local = (int) (12.0 * (log2(n_local) + log2(nprocs))); @@ -227,7 +227,7 @@ real setup_sparse_approx_inverse( reax_system *system, simulation_data *data, st n_local = 0; for ( i = 0; i < num_rows; ++i ) { - for ( pj = A->start[i]; pj < A->end[i]; ++pj ) + for ( pj = A->start[i]; pj < A->end[i]; pj += 10 ) { input_array[n_local++] = A->entries[pj].val; } @@ -426,7 +426,7 @@ real setup_sparse_approx_inverse( reax_system *system, simulation_data *data, st t_comm += MPI_Wtime() - t_start; #if defined(DEBUG) - int nnz = 0; //uncomment to check the nnz's in the sparsity pattern + int nnz = 0; #endif /* build entries of that pattern*/ @@ -453,13 +453,11 @@ real setup_sparse_approx_inverse( reax_system *system, simulation_data *data, st #if defined(DEBUG) MPI_Allreduce( MPI_IN_PLACE, &nnz, 1, MPI_INT, MPI_SUM, comm ); -#if defined(NEUTRAL_TERRITORY) if ( system->my_rank == MASTER_NODE ) { - fprintf( stdout, " [INFO] total nnz in all sparsity patterns = %d\nthreshold = %.15lf\n", - nnz, threshold ); + fprintf( stdout, " [INFO] \ntotal nnz in all charge matrices = %d\ntotal nnz in all sparsity patterns = %d\nthreshold = %.15lf\n", + n, nnz, threshold ); } -#endif #endif MPI_Reduce( &t_comm, &total_comm, 1, MPI_DOUBLE, MPI_SUM, MASTER_NODE,