PNNL-13501 - Pacific Northwest National Laboratory

commands. There are instructions on how to install the
dictionary and execute the code. To try to make the code
easier for the new user, a core set of commands and the
command sequence for specific kinds of problems have
been defined. There are also examples from simple
geometry, such as creating a box or sphere and cutting out
a portion of the grid, to smoothing, partitioning the grid,
adaptive mesh refinement and converting between file
formats. There is a reference section on mesh objects and
on code development. The NWGrid Users Manual has
been established on an internal web site at this
Laboratory. Several new users are accessing it and it is
being reviewed by experienced users.
Graphical User Interface. A requirements list for the
NWGrid graphical user interface has been completed and
the design document is being developed. The graphical
user interface will be written in Python using Tkinter. It
will directly access the web-based users manual. To try
to make it easier for the new user, command sequences
for different technical disciplines will be developed and
the examples will be expanded. To make it useful to the
experienced user, it will be compatible with the current
command line version, have access to the full NWGrid
command suite, provide a command syntax checker, and
provide direct access to the web-based users manual.
Summary and Conclusions
Porting the codes to EMSL machines has allowed us to
run a number of applications, including:
Building several gridded variations of the virtual lung
(Figure 1).
Figure 1. Lung modeling
NWGRID NWPHYS
Remapping the shell element mesh data for structural
mechanics.
Deriving adaptive average Laplaeian surface grids for
different molecular configurations (Figure 2).
NWGRID
Figure 2. Shrink wrapping molecules
NWPHYS
104 FY 2000 Laboratory Directed Research and Development Annual Report
Modeling fluid flow within a virtual lung configuration.
Partitioning the virtual lung for parallel processing
(Figure 3).
Figure 3. Parallel processing—virtual lung is partitioned
and mapped to 16 processors
Time-dependent mesh adaptivity (Figure 4).
1 2
3 4
Figure 4. Time-dependent Delaunay mesh
As the problems get larger, the need to parallel the codes
becomes more important. As more applications are using
NWGrid/NWPhys, the need for the code to be easier to
use becomes more important. Further applications will be
explored in the next fiscal year.
Publications and Presentations
Jones-Oliveira JB, JS Oliveira, GK Schenter, and
HE Trease. “Mathematical Modeling of Molecular
Surfaces Using Unstructured Mesh Techniques.” (to be
submitted).
Jones-Oliveira JB, JS Oliveira, HE Trease, and
LL Trease. September 2000. “Hybrid grid generation
using NWGrid.” Presented at the 7 th International
Conference on Numerical Grid Generation in
Computational Field Simulations.