From chemistry-request@ccl.net Tue Oct 1 10:10:07 1991 Date: Tue, 1 Oct 91 9:36:47 EDT From: Michael Sennett To: chemistry%ccl.net@mitvma.mit.edu Subject: VAX accelerators Status: R I am looking for information regarding experiences people may have had using accelerator cards for the VAX. I am running molecular modeling applications on a microVAXcluster, and have been interested by claims by one company (Nemonix) of 40%+ acceleration for microVAX 3xxx, most notably the 3100's. If anyone has installed this or similar products to speed up a VAX and can comment on observed speed improvements for modeling applications, particularly MD, I would appreciate hearing from you. Reply to: msennet@watertown-emh1.army.mil or: msennet%watertown-emh1.army.mil@mitvma.mit.edu if the first address doesn't work. Thanks, Michael Sennett, US Army Materials Technology Laboratory From jkl@ccl.net Tue Oct 1 10:21:47 1991 Date: Tue, 1 Oct 91 10:21:44 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: Re: MOPAC ESP minor bug ... (fwd) Status: R I (jkl@ccl.net) am forwarding a forwarded message to the list. Comments anybody? =================== included message ========= From bbesler@ouchem.chem.oakland.edu Mon Sep 30 22:07:43 1991 From: bbesler@ouchem.chem.oakland.edu (Brent H. Besler) Subject: MOPAC ESP minor bug ... (fwd) To: chemistry-request@ccl.net Date: Mon, 30 Sep 91 22:09:08 EDT Forwarded message: >From huhta@phys31.phsx.ukans.edu Mon Sep 30 18:58:50 1991 Message-Id: <9109302258.AA17550@phys31.phsx.ukans.edu> To: bbesler@vela.acs.oakland.edu Subject: MOPAC ESP minor bug ... Date: Mon, 30 Sep 91 17:58:08 CDT From: huhta@phys31.phsx.ukans.edu Hi Brent, I don't know if you are the correct person to receive this, but i'll sendt to you anyway. We're running the MOPAC5.0/ESP package that I obtained from an anonymous ftp account at PSU about a year ago. I think it was your post to sci.chem on USENET that pointed this source out to me. We've been using it for charge calculations ever since and we are extremely pleased with the results. Anyway, I have recently been interested in some graphics display of the electrostatic stuff and used the POTWRT flag in the ESP package. When the points are displayed on the graphics tube it becomes obvious that something is amiss. The spheres are flattend with the Z axis being shorter than X and Y. A quick look at elesp.f shows the problem: line 372 reads: 410 WRITE(21,1030) ESP(I),POTPT(1,I)/BOHR,POTPT(2,I)/BOHR, &POTPT(3,I) i.e. the Z values are not converted to angstroms. I haven't installed MOPAC6 yet, but a file on usafa.af.mil that appears to contain the ESP source (/pub/mopac6/esp.rof) has the same bug in it. Are you the person to inform? thanks. Dave Huhta system manager/grad student University of Kansas Biographics Labortory huhta@phys31.phsx.ukans.edu or scvax@kuhub.cc.ukans.edu p.s. do you have a Makefile for MOPAC6? From jkl@ccl.net Tue Oct 1 14:53:43 1991 Date: Tue, 1 Oct 91 14:53:38 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: RE: VAX accelerators Status: R Forwarding another message to the list: ---------- Begin Forwarded Message ---------- >From martin@biokth.sunet.se Tue Oct 1 13:05:43 1991 Date: Tue, 1 Oct 91 16:12:11 +0100 From: martin@biokth.sunet.se (Martin Norin, Dept. Biochem., Royal Inst. Technol., Stockholm, tel. +46-8-7907512, e-mail; martin@physchem.kth.se) To: "chemistry-request@ccl.net"@kth.sunet.se Cc: MARTIN@decnet.sunet.se Subject: RE: VAX accelerators I have never heard of any accelerator cards for VAX 3100, but I'm quite interrested in having one. So please if anybody is going to reply to "msennet@watertown.....", do it to the public on this board also.... ------------------------------------------------------------------- Martin Norin Dept. Biochem KTH Stockholm -------------------------------------------------------------------- ----------- End Forwarded Message ----------- From jkl@ccl.net Tue Oct 1 17:30:22 1991 Date: Tue, 01 Oct 91 16:55:44 EDT From: jkl@ccl.net Subject: A reminder from JKL To: chemistry@ccl.net Status: R Computational Chemistry List has more services than a passive distribution of messages. They are described in a "help" file. To get the help file, send one line message (all in lowercase letters): send help from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET. For example, there are files which list positions. File positions.offered lists job opennings which were submitted to the list. File positions.wanted contains information about people who currently look for a job. You can get these files by sending one line message: send positions.offered from chemistry or send positsions.wanted from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET. To add your entry to these files, send your entry to me, and I will put it there. Jan Jan Labanowski Ohio Supercomputer Center jkl@ccl.net JKL@OHSTPY.BITNET From jkl@ccl.net Tue Oct 1 22:09:30 1991 To: chemistry@ccl.net Subject: Programs from Allen-Tildesley book Date: Tue, 01 Oct 91 22:09:24 EDT From: jkl@ccl.net Status: R The Allen-Tildesley programs concerning dynamics (great stuff, really...) are available (for a limited time only !) on a Computational Chemistry List archive. I am not sure if what I do is legal, but the files did not have "claimers" and "notices" on top. If it is not legal tell me, or throw my body to a cage full of lawyers. How to get it ? If you have ftp do: ftp www.ccl.net (or 128.146.36.48) Login: anonymous Password: your_email_address (Please !!!) ftp>cd pub/chemistry/allen ftp>prompt ftp>mget * ftp>quit If you do not have ftp, you can use our e-mail interface. There are 37 files with names: f.1, f.2, .... f.36, f.37 So send a message with lines: send allen/f.1 from chemistry send allen/f.2 from chemistry ------- send allen/f.37 from chemistry to OSCPOST.ccl.net or OSCPOST@OHSTPY.BITNET and watch them arrive to you one by one (or half by half if you have a noisy line...) Jan Labanowski Ohio Supercomputer Center jkl@ccl.net JKL@OHSTPY.BITNET P.S. I make these programs available since some people claim that they had problems to get it by an official method which was posted on this board. It worked for me, but who knows, networks are fun, aren't they?