From jle@world.std.com Sat Oct 3 08:20:50 1992 Date: Sat, 3 Oct 1992 12:20:50 -0400 From: jle@world.std.com (Joe M Leonard) To: chemistry@ccl.net Subject: SGI timings inquiry Hello Folks, Now that the Crimson and R4000 Indigo have been out on the street for a while, I'm interested in learning people's experience on the relative speedup against the R3000 Indigo. My particular interest is in how much faster ab initio quantum chemistry codes (those by Mike, Warren, Mark and/or Roger) run when shifted to the newer machines. Question for SGI guru's who might be reading - is there a concrete gain when COMPILING on the R4000's vs. merely RUNNING older executables. I've been told that there is, but since I don't have hard info I feel comfortable passing on, I'd like to hear from those who do (esp. folks like Roberto). The R4 Indigo looks good, but so do several other desktops - I'd like to optimize stuff of ALL of them (since us chemists need the cycles...). Joe Leonard jle@world.std.com P.S. Times for semi-empirical codes by Michael and Jimmie are also of interest, but they don't seem to have the speedups on the newer arch's as the ab initio codes (at least not in my experience). From PDLMV@cellbio.stanford.edu Wed Oct 3 07:58:00 1992 Date: 3 Oct 92 15:58:00 PST From: "MAX VASQUEZ" Subject: From the soap box To: "chemistry" Dear members of the list, I would like to stir some trouble and remind some of the recent 'posters' to remember to be a little bit more descriptive about their questions. Every question has the potential of teaching us quite a bit and enhancing our general education and perspective. A recent very nice example was the question about constraints in CHARMM in the context of Mao's 'mass weighted' dynamics (mwmd). The 'poster' in this case had the consideration of giving quite a bit of background about his problem and I am sure that by doing so he is giving to the list probably a lot more than what he will get out of it in terms of information (by the way, Tim Havel independently discovered the 'mwmd' trick and he talks about it in a long paper describing his DG II program -- someone from Biosym may have the exact reference). This very nice example contrasts with others in which little information is really communicated to the list at large. Let's be generous, Max Vasquez Protein Design Labs, Inc. From vamsee@abgen.tamu.edu Sat Oct 3 17:46:21 1992 From: vamsee@abgen.tamu.edu (Vamsee Lakamsani) Subject: Code in Allen & Tildesley, is it on-line somewhere ? To: CHEMISTRY@ccl.net Date: Sat, 3 Oct 92 22:46:21 CDT Organization: Center for Macromolecular Design, Texas A&M Operating System: IRIX 4.0.2 02211459 X-Mailer: ELM [version 2.3 PL11] Dear netters, I was wondering if any of you have the code from the book "Computer Simulation of Liquids" by M.P.Allen & D.J. Tildesley on-line. If you have it on your computer and are willing to make it available to me please let me know. You would save me lots of typing time :-) -- Vamsee Lakamsani Center for Macromolecular Design & Dept. of Computer Science Texas A&M University, College Station, TX 77840 Fax: (409) 845 6980 Yellnet: (409) 845 0074 Internet: vamsee@tamu.edu