Download:
|
by Jeffrey L. Tilson, Mike Minkoff, Albert F. Wagner, Ron Shepard, Paul Sutton, Robert J. Harrison, Ricky A. Kendall, Adrian T. Wong
ftp://info.mcs.anl.gov/pub/tech_reports/reports/P728.ps.Z
Add To MetaCart
Abstract:
The parallel performance of the NWChem version 1.2ff parallel direct-SCF code has been characterized on five massively parallel supercomputers (IBM SP, Kendall Square KSR-2, Cray T3D and T3E, and Intel Touchstone Delta) using single-point energy calculations on seven molecules of varying size (up to 389 atoms) and composition (first-row atoms, halogens, and transition metals). We compare the performance using both replicated-data and distributed-data algorithms and the original McMurchie-Davidson and recently incorporated TEXAS integrals packages. 1
Citations
|
9
|
Ab Initio Molecular Electronic Structure on
– Harrison, Shepard
- 1994
|
|
9
|
Global arrays: A portable "shared-memory" programming model for distributed memory computers
– Nieplocha, Harrison, et al.
- 1994
|
|
9
|
Convergence Acceleration of Iterative Sequences. The Case of SCF Iteration
– Pulay
- 1980
|
|
7
|
Performance of a Fully Parallel Dense Real Symmetric Eigensolver in Quantum Chemistry Applications
– Fann, Littlefield, et al.
- 1995
|
|
6
|
Principles for a direct SCF approach to LCAO-MO ab-initio calculations
– Almlof, Faegri, et al.
- 1982
|
|
6
|
Investigating the performance of parallel eigensolvers for large processor counts
– Littlefield, Maschoff
- 1993
|
|
4
|
High performance computational chemistry. II. A scalable SCF program
– Harrison, Guest, et al.
- 1995
|
|
3
|
High performance computational chemistry: (I) Scalable Fock matrix construction algorithms
– Foster, Tilson, et al.
- 1994
|
|
3
|
Approaches to large-scale parallel self-consistent field calculations
– Wong, Harrison
- 1995
|
|
3
|
One- and two-electron integrals over Cartesian Gaussian functions
– McMurchie, Davidson
- 1978
|
|
2
|
Moving beyond Message Passing. Experiments with a Distributed-Data
– Harrison
- 1993
|
|
2
|
Elimination of the diagonalization bottleneck in parallel direct-SCF methods
– Shepard
- 1993
|
|
2
|
Computation of electron repulsion integrals involving contracted Gaussian basis functions
– Pople, Hehre
- 1978
|
|
1
|
Parallel Direct SCF for Large-Scale Calculations
– Colvin, Janssen, et al.
- 1993
|
|
1
|
Implementation of a Parallel Direct SCF Algorithm on Distributed Memory Computers
– Furlani, King
- 1995
|
|
1
|
Massively Parallel Self-Consistent-Field Calculations
– Tilson
- 1995
|
|
1
|
A Quadratically Convergent Hartree-Fock (QC-SCF) Method. Application to Closed Shell Systems. Chem. Phys
– Bacskay
- 1981
|
|
1
|
Integral package from TEXAS 95 extended for use within NWChem including analytic gradients by
– Wolinski, Pulay, et al.
- 1997
|
