Massively Parallel Simulation of Large Molecular Systems with Long-Range Interactions Final Report CRADA No. TC-0297-92-B
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
The purpose of this CRADA project is to develop and implement a large-scale molecular dynamics model for floppy molecules with long-ranged interaction on massively parallel supercomputers and accelerate the use of parallel supercomputers within the biomolecular and polymer industries. Within three years of the project, the partners will: create a new molecular dynamics computer simulation code (LAMMPS) from existing codes at SAndia National Laboratory-Albuquerque (SNL-A) and Lawrence Livermore National Laboratory (LLNL) and new algorithms and code developed during the CRADA project; design the resulting code to optimally use the emerging generation of massively parallel supercomputers; and apply the code to the solution of biomolecular problem suggested by Bristol-Myers Squibb (BMS) and polymer problems suggested by DuPont.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1430916
- Report Number(s):
- LLNL-TR--747673; UCRL-ID-138148
- Country of Publication:
- United States
- Language:
- English
Similar Records
Realizing high-performance parallel computing CRADA No. TC-0319-92
Realizing High-Performance Parallel Computing Final Report CRADA No. TC-0319-92
Parallel Mathematical Libraries: Final Report CRADA No. TC-1117-95
Technical Report
·
Thu Oct 31 23:00:00 EST 1996
·
OSTI ID:757019
Realizing High-Performance Parallel Computing Final Report CRADA No. TC-0319-92
Technical Report
·
Thu Mar 15 00:00:00 EDT 2018
·
OSTI ID:1431000
Parallel Mathematical Libraries: Final Report CRADA No. TC-1117-95
Technical Report
·
Fri Oct 13 00:00:00 EDT 2000
·
OSTI ID:1410091