AladynPi Adaptive Neural Network Molecular Dynamics Simulation Code with Physically Informed Potential: Computational Materials Mini-Application

This report provides an overview and description of commands used in the Computational Materials mini-application, AladynPi. AladynPi is an extension of a previously released mini-application, Aladyn (https://github.com/nasa/aladyn; Yamakov, V.I., and Glaessgen, E.H., NASA/TM-2018-220104). Aladyn and AladynPi are basic molecular dynamics codes written in FORTRAN 2003, which are designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory method. An input for the ANN is a set of structure coefficients, characterizing the local atomic environment of each atom, for which the atomic energy is obtained in the ANN inference process. In Aladyn, the ANN gives directly the energy of interatomic interactions. In AladynPi, the ANN gives optimized parameters for a predefined empirical function, known as bond-order-potential (BOP). The parameterized BOP function is then used to calculate the energy. AladynPi code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing manycore architectures based on graphic processing units (GPUs). The effort is supported by the High Performance Computing incubator (HPCi) project at NASA Langley Research Center

An LLVM Instrumentation Plug-in for Score-P

Reducing application runtime, scaling parallel applications to higher numbers of processes/threads, and porting applications to new hardware architectures are tasks necessary in the software development process. Therefore, developers have to investigate and understand application runtime behavior. Tools such as monitoring infrastructures that capture performance relevant data during application execution assist in this task. The measured data forms the basis for identifying bottlenecks and optimizing the code. Monitoring infrastructures need mechanisms to record application activities in order to conduct measurements. Automatic instrumentation of the source code is the preferred method in most application scenarios. We introduce a plug-in for the LLVM infrastructure that enables automatic source code instrumentation at compile-time. In contrast to available instrumentation mechanisms in LLVM/Clang, our plug-in can selectively include/exclude individual application functions. This enables developers to fine-tune the measurement to the required level of detail while avoiding large runtime overheads due to excessive instrumentation.Comment: 8 page

Integrating Existing Software Toolkits into VO System

Virtual Observatory (VO) is a collection of interoperating data archives and software tools. Taking advantages of the latest information technologies, it aims to provide a data-intensively online research environment for astronomers all around the world. A large number of high-qualified astronomical software packages and libraries are powerful and easy of use, and have been widely used by astronomers for many years. Integrating those toolkits into the VO system is a necessary and important task for the VO developers. VO architecture greatly depends on Grid and Web services, consequently the general VO integration route is "Java Ready - Grid Ready - VO Ready". In the paper, we discuss the importance of VO integration for existing toolkits and discuss the possible solutions. We introduce two efforts in the field from China-VO project, "gImageMagick" and " Galactic abundance gradients statistical research under grid environment". We also discuss what additional work should be done to convert Grid service to VO service.Comment: 9 pages, 3 figures, will be published in SPIE 2004 conference proceeding

Possible climate change impacts on water resources availability in a large semi-arid catchment in Northeast Brazil.

The semiarid region of Northeast Brazil is characterized by water scarcity, vulnerability of natural resources, and pronounced climatic variability. An integrated model has been developed to simulate this complex situation with an emphasis on a large-scale representation of hydrological processes and on the sensitivity to climate change. Regional climate change scenarios were obtained by empirical downscaling with large-scale climate information from different GCMs which differ strongly in their projections for future precipitation. The results show that due to these differences, it is still impossible to give quantitative values of the water availability in a forecast sense, i.e. to assign probabilities to the simulated results. However, it becomes clear that efficient and ecologically sound water management is a key question for further development. The results show that, independent of the climate change, agriculture is more vulnerable to drought impacts in the case of rainfed compared to irrigated farming. However, the capacity of irrigation and water infrastructure to enhance resilience with respect to climatic fluctuations is significantly constrained in the case of a negative precipitation trend

The Astrophysical Multipurpose Software Environment

We present the open source Astrophysical Multi-purpose Software Environment (AMUSE, www.amusecode.org), a component library for performing astrophysical simulations involving different physical domains and scales. It couples existing codes within a Python framework based on a communication layer using MPI. The interfaces are standardized for each domain and their implementation based on MPI guarantees that the whole framework is well-suited for distributed computation. It includes facilities for unit handling and data storage. Currently it includes codes for gravitational dynamics, stellar evolution, hydrodynamics and radiative transfer. Within each domain the interfaces to the codes are as similar as possible. We describe the design and implementation of AMUSE, as well as the main components and community codes currently supported and we discuss the code interactions facilitated by the framework. Additionally, we demonstrate how AMUSE can be used to resolve complex astrophysical problems by presenting example applications.Comment: 23 pages, 25 figures, accepted for A&