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