From b_duke@lacebark.ntu.edu.au Sat Mar 19 02:42:36 1994 Received: from lacebark.ntu.edu.au for b_duke@lacebark.ntu.edu.au by www.ccl.net (8.6.4/930601.1506) id BAA28220; Sat, 19 Mar 1994 01:53:41 -0500 From: Received: by lacebark.ntu.edu.au (AIX 3.2/UCB 5.64/4.03) id AA09746; Sat, 19 Mar 1994 16:20:12 -0600 Message-Id: <9403192220.AA09746@lacebark.ntu.edu.au> Subject: IBM RS6K/F90 for Quant Chem. To: CHEMISTRY@ccl.net (chemistry) Date: Sat, 19 Mar 1994 16:20:12 -0600 (CST) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 843 Hi Netters, The latest xlf on RS6Ks under AIX is Fortran90. I can udgrade to this version at no cost as our institution now has a site license for all IBM software. I also may have no choice on the university computers for student use, other than copying over binaries from my machine if I decide to stick with f77. Does anyone have any experience of this compiler with programs such as Gaussian92, Gamess, Mopac, Ampac etc? Do they compile OK? Do they run faster, slower or much the same. Please -mail replies and I will summarise if there is sufficient interest. Cheers, Brian. -- Associate Professor Brian Salter-Duke (Brian Duke) School of Chemistry and Earth Sciences, Northern Territory University, Box 40146, Casuarina, NT 0811, Australia. Phone 089-466702 e-mail: b_duke@lacebark.ntu.edu.au or b_duke@uncl04.ntu.edu.au From sfilipek@chem.uw.edu.pl Sat Mar 19 09:42:39 1994 Received: from sunic.sunet.se for sfilipek@chem.uw.edu.pl by www.ccl.net (8.6.4/930601.1506) id IAA29167; Sat, 19 Mar 1994 08:59:51 -0500 Received: from chem.uw.edu.pl by sunic.sunet.se (8.6.7/2.03) id OAA26992; Sat, 19 Mar 1994 14:59:42 +0100 Received: from [148.81.21.71] by chem.uw.edu.pl (4.1/SMI-4.1) id AA18359; Sat, 19 Mar 94 14:58:13 +0100 Organization: Department of Chemistry, University of Warsaw Address: Pasteura 1, 02-093 Warsaw, Poland. From: "Slawomir Filipek" Date: Sat, 19 Mar 94 14:42:28 +0100 Message-Id: <2147.sfilipek@zoolook.chem.uw.edu.pl_POPMail_3.1.8> X-Popmail-Charset: IBM 8-Bit To: CHEMISTRY@ccl.net Subject: Suspicious loop in MOPAC 6.0 Hi all, I discovered a suspicious loop in MOPAC 6.0 source: +--------------------------------------+ | | +-> ITER -> WRITMO -> DERIV -> DERITR -+ ^ ^ ^ | | | COMPFG REACT1 COMPFG Could you tell me is it all OK or not. _________________________________________________________ |Dr Slawomir Filipek | | | Dept. of Chemistry | e-mail: sfilipek@chem.uw.edu.pl | | | Univ. of Warsaw |__________________________________| | 1 Pasteur St | tel.: (+48 22) 220211 ext. 130 | | 02-093 Warsaw | fax: (+48 22) 225996 | | POLAND | | _________________________________________________________ From jstewart@fujitsu.fai.com Sat Mar 19 12:42:42 1994 Received: from mail.barrnet.net for jstewart@fujitsu.fai.com by www.ccl.net (8.6.4/930601.1506) id MAA29913; Sat, 19 Mar 1994 12:41:36 -0500 Received: from fujitsu1.fai.com by mail.barrnet.net (5.67/1.37) id AA02618; Sat, 19 Mar 94 09:41:35 -0800 Received: by fujitsu.fai.com (4.1/SMI-4.1) id AA15737; Sat, 19 Mar 94 09:41:26 PST Date: Sat, 19 Mar 94 09:41:26 PST From: jstewart@fai.com (Dr. James Stewart) Message-Id: <9403191741.AA15737@fujitsu.fai.com> To: chemistry@ccl.net Subject: MOPAC 93 new Forum for Users E-mail: CHEMISTRY-REQUEST@ccl.net I would like to post the following message on the OSC net. Because it could be regarded as an advertisement, I would like your opinion: How should I announce this new feature? Jimmy Stewart New Forum for MOPAC 93 Users Users of MOPAC 93 are invited to take part in a MOPAC 93 Forum. The Forum has a Question and Answer section, topics, and a full up-to-date copy of MOPAC 93 and related programs. To get started, use `telnet 133.164.254.10' James J. P. Stewart