From fredvc@esvax.dnet.dupont.com Sun Oct 18 17:11:35 1992 Date: Sun, 18 Oct 92 21:11:35 -0400 From: fredvc@esvax.dnet.dupont.com To: ,chem@chem Subject: NONVECTOR CODE ON VCTOR MACHINES Joe Leonard, in connection with some performance disappointments on on Stardent Titan machines writes: >>Since the Titan is a vector machine, taking non-vector code and telling >>all of it to run vectorized can result in slowing the code down. Assuming >>that you are running the latest software and compilers, and run a P3 >>(R3000) version of the processors cards, one should expect to see perfoemance >>equivalent to an IBM 530 (1 proc). I am having some problems understanding just what he is driving at. Perhaps he could expand upon this. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ FREDERIC A. VAN-CATLEDGE Scientific Computing Division || Office: (302) 695-1187 Central Research & Development Dept. || FAX: (302) 695-9658 The Du Pont company || P. O. Box 80320 || Internet: fredvc@esvax.dnet.dupont.com Wiilmington DE 19880-0320 || ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From aono-pro@tansei.cc.u-tokyo.ac.jp Sun Oct 18 23:49:09 1992 Date: Mon, 19 Oct 92 12:43:36 JST From: Aono-pro To: chemistry@ccl.net Subject: Stress Hello, I'd like to perform the molecular orbital calculation when a large stress is applied to a molecule (the stress is even to GPa). Does anyone knows the option of Gaussian 90 to calculate this amount? Thanks in advance. Hitoshi Nejoh aono-pro@tansei.cc.u-tokyo.ac.jp