1k1mgm@kuhub.cc.ukans.edu (Christopher Gunn) (02/16/91)
We've just started playing with an RS/6000 server model and some of our local computational chemistry codes and so far have been pleased--we're getting benchmarks of 30-31 microVUPs, vs. ~24 'official' SPECmarks for the 320 (520?) model in question. We're begun looking into acquisition of one or more larger RS/6000 units and I was seeking experience and feedback concerning system performance in computational chemistry applications. Particularly interesting to me: a. What does performance look like across spectrum of xy0 models where y = 2, 3, 4, 5? Does real-world performance speedup look like advertised Linpack ratios (550/520 = 2.7) or SPECmarks (550/520 = 2.2)? b. What is implementation (and performance) like for any of the larger commercial packages ported to RS/6000? We're a Sybyl and Macromodel shop, primarily, and apparently there aren't live RS/6000 versions of those yet, but I'm hoping some sort of cross-platform comparisons are available: Biosym, Polygen, whatever? I hope this isn't a dreary or inappropriate topic for comp.unix.aix-- I just discovered a couple of days ago that such was the home of the RS/6000ites, and don't have a good feel for the group yet. Appreciate any help or guidance. Christopher Gunn Molecular Graphics and Modeling Lab SPAN--KUPHSX::GUNN Department of Medicinal Chemistry, Malott Hall 913-864-4428 or -4495 University of Kansas, Lawrence, KS 66045
bbesler@vela.acs.oakland.edu (Brent H. Besler) (02/18/91)
There is a version of the Gaussian 88 ab initio package aviable for the IBM RISC 6000, with a port of Gaussian 90 reportedly being done.