Memory/disk resident SCF calculations on parallel computers

Conference · Wed Dec 31 04:00:00 EST 1997

OSTI ID:560005

Minkoff, M; Tilson, J L; Dritz, K W; Sutton, P; Shepard, R L; Wagner, A F ^[1]

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1. Argonne National Lab., IL (United States)

We present results on the extension of the distributed SCF code NWChem to memory and disk resident SCF methods. Our approach exploits the large memory and external storage capability available on today`s networks of workstations and massively parallel computers. By using these resources, substantial performance gains can be obtained for applications that are bounded only by the limits of these resources. Our approach focuses on the use of persistent storage of integrals (storage in large-memory nodes such as on the IBM SP), and storage to local and global disk systems (e.g. local disks and global filesystems such as PIOFS). Storage to I/O systems is accomplished by use of the portable CHEMIO library. We present performance results on several problems (to demonstrate I/O behavior) and larger-scale problems (to demonstrate the class of applications for which this approach is suitable).

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 560005
• Report Number(s): CONF-970443--
• Country of Publication: United States
• Language: English

Related Subjects

99 GENERAL AND MISCELLANEOUS
COMPUTERS
INTEGRALS
PARALLEL PROCESSING
PERFORMANCE