Direct self-consistent field computations on GPU clusters
- Resource Type
- Conference
- Authors
- Shi, Guochun; Kindratenko, Volodymyr; Ufimtsev, Ivan; Martinez, Todd
- Source
- 2010 IEEE International Symposium on Parallel & Distributed Processing (IPDPS) Parallel & Distributed Processing (IPDPS), 2010 IEEE International Symposium on. :1-8 Apr, 2010
- Subject
- Communication, Networking and Broadcast Technologies
Computing and Processing
Chemistry
Nuclear electronics
Proteins
Distributed computing
Potential energy
Central Processing Unit
Graphics
Computer architecture
Chemicals
Hardware
restricted Hartree-Fock
GPU
- Language
- ISSN
- 1530-2075
We present an implementation of one of the direct self-consistent-field (DSCF) calculation techniques, the restricted Hartree-Fock method, on a high-performance computing cluster outfitted with graphics processing units (GPUs) and demonstrate its effectiveness and scalability up to 128 cluster nodes on molecules of as many as 1,732 atoms. We discuss the overall parallel application architecture that relies on message passing interface for distributing workload among GPU cluster nodes and POSIX threads to manage the use of GPUs internal to each node. This approach of combining coarse and fine-grain parallelism on a distributed memory system allows to perform DSCF calculations on molecules that up until now have been unattainable due to the excessive computational requirements.