I am announcing the release of version 4.3 of the Hibridon program
suite for the time-independent study of inelastic scattering,
molecular photodissociation, and bound-states of weakly-bound
complexes. Version 4.3 installs and runs on Apple G4, G5, and Intel-
based laptops, desktops, and server platforms running Apple's OSX
10.3, 10.4, and 10.5 operating systems with either IBM's xlf 8.1 or
Intel's ifort 10.1 compilers. Additionally, Version 4.3 installs and
runs on x86-based laptops, desktops, and server platforms under the
Linux operating system (only RedHat v. 4 has been tested) with Intel's
ifort 10.1 or the Portland Group pgf95 compilers.
The dual propagation engines in the Hibridon suite make use of the
Lapack 3 routines DSYTRF, DSYTRI, DSYEVR, and DGEMM. Parallel
implementation of these BLAS3 routines is achieved in v. 10.0 of
Intel's MKL mathematical library (and, to a lesser extent, in the
latest release of Apple's Accelerate Framework). This allows
acceleration by a factor of 1.5-4 on multiple-processor, multiple-core
platforms. Calculations with 1000-2000 channels can be accomplished
in a few minutes per partial wave on latest-generation platforms.
Version 4.3 of the Hibridon suite allows simultaneous treatment of up
to 25 collision collision energies. At the second (and subsequent)
energies a significant further speed-up is realized. Coarse-grain
parallization can be easily achieved by distributing different partial
waves across a cluster.
For further information see the website http://www.chem.umd.edu/groups/alexander/hibridon/hib43
where you can obtain a downloadable, free copy of the code or
consult the online html-based help file. For some benchmarks, see http://www.chem.umd.edu/groups/alexander/hibridon/hib43/timing.html
---
millard alexander, distinguished university professor
department of chemistry and biochemistry
institute for physical science and technology
university of maryland, college park, maryland, 20742-2021, usa
tel: +1.301.405.1823 fax: +1.301.314.9121
website: www.chem.umd.edu/groups/alexander
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