Research activities in applied parallel computing area at EMSL focus on: interprocessor communications, high-performance input/output, programming models for hierarchical memory systems. One of the primary goals for this work is to aid development of real scientific application codes. A number of portable libraries and tools have been developed:
 

Established Projects

 

Global Arrays (GA) is a portable shared-memory programming toolkit widely available on current MPPs and networks workstations.  The GA Visualizer helps programmers design efficient task scheduling by animating access patterns to sections of 2-dimensional arrays.  Disk Resident Arrays (DRA) extend the GA Non-Uniform Memory Access (NUMA) programming model to disk.   Memory Allocator (MA) is a local memory manager/allocator with several useful features not available in Fortran or C languages.   ChemIO is a package consisting of three independent parallel I/O libraries for high-performance computers. It was designed for computational chemistry; however, the supported abstractions and features are general enough to be of interest to other applications.   TCGMSG is an efficient but limited in functionality (comparing to MPI) message-passing library available on many current (and legacy) systems.   TCGMSG-MPI is a portability layer between TCGMSG and MPI. It is recommended as a transition library from TCGMSG to MPI for existing TCGMSG codes.   Programmable Array Compiler (PAC) provides a language compiler that cross-compiles CM-Fortran to a parallel code using Fortran 77 with message passing.

 

One-sided communication on the IBM SP  A joint project with IBM involved development of the LAPI library. More information available in the IPPS'98 paper. Slides on using LAPI presented at the IBM Performance Optimization Workshop in March, 1999 in San Diego are here. Information on using LAPI is also available in an IBM "redbook". Remote visualization of large arrays stored on parallel filesystems A prototype GUI can be accessed from the PNNL network here. Distant I/O DIO model provides one-sided access to remote secondary storage in a parallel program. It allows independent read/write access to files at remote processor locations. The current implementation uses Active Messages and asynchronous I/O. More Information on DIO available in an HPDC-7 paper. ARMCI portable remote memory copy library ARMCI provides vector and strided interfaces to optimize performance of remote memory copy operations for non-contiguous data.

quantum chemistry (example codes include NWChem, GAMESS-UK, Columbus, Molpro, Molcas)
molecular dynamics (e.g., NWChem package)
computer graphics
atmospheric chemistry
computational fluid dynamics
financial security forecasting (at Bear Stearns)

 
A joint IBM/PNNL patent no 6,070,189  "Signaling communication events in a computer network" on technology developed for LAPI communication library on the IBM SP, May, 2000.
R&D100 Award for MS3 package that includes NWChem, Ecce and Parsoft, July 1999.
Supercomputing'98 Best Paper award

Some of the papers are accessible from here.
The HPCC publication list contains many references to papers written based on work performed at PNNL with this software.

 

Contact Info: Jarek Nieplocha

Maintained by J. Nieplocha <j _ nieplocha@pnl.gov>/ 06.30.98