From h.rzepa@ic.ac.uk Mon Jan 3 13:47:08 1994 Received: from punch.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id NAA06946; Mon, 3 Jan 1994 13:44:47 -0500 Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <24731-0@punch.ic.ac.uk>; Mon, 3 Jan 1994 18:41:57 +0000 Received: from anxa03 by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA07418; Mon, 3 Jan 94 18:43:44 GMT Message-Id: <9401031843.AA07418@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@129.31.80.14 (Unverified) Return-Receipt-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 3 Jan 1994 18:46:33 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: WATOC Status: R A couple of corrections to the WATOC (World Association of Theoretical Chemists) information. To join, send a message to listserver@ic.ac.uk containing the single line (ie no signature) subscribe watoc your name If you wish to join, but do NOT want your name to appear in the public recipients list, send a message to listserver@ic.ac.uk with the lines; set watoc conceal yes (and optionally) help set To find out who is registered in the public list, send recipients watoc For browsing the http://www.ch.ic.ac.uk/watoc.html entry, use NCSA Mosaic (V 2.1/Unix, V 1.0/Windows, V 1.02/Mac) or equivalent. This contains a "gif" viewer. Unix users also need the "xv" viewer to browse gopher entries. There is also a set of tools for workstation users called ImageMagick, including "display" and "convert" which support a larger range of image formats than xv, including Macintosh "pict". The source for these tools can be found in most good X11R5 archives. Dr Henry Rzepa, Dept. Chemistry, Imperial College, London, SW7 2AY. Tel: +44 71 225 8339. Fax: +44 71 589 3869. E-mail: rzepa@ic.ac.uk http://www.ch.ic.ac.uk/rzepa.html. Sent via MacPPP/MacTCP using Eudora 2.01. From DSMITH@uoft02.utoledo.edu Mon Jan 3 14:47:01 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id OAA07263; Mon, 3 Jan 1994 14:05:22 -0500 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #3438) id <01H78YEHS1BK001G09@UOFT02.UTOLEDO.EDU>; Mon, 3 Jan 1994 14:03:39 EST Date: Mon, 03 Jan 1994 14:03:39 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: ozone plus CFC reaction To: chemistry@ccl.net Message-id: <01H78YEHWUXU001G09@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT Status: R Are there any reviews or recent articles with a relatively complete literature survey on quantum mechanical or DFT studies of the mechanism of reaction between chlorofluorocarbons and ozone? Please send replies directly to me -- I will summarize for the net. Doug Douglas A. Smith Assistant Professor Department of Chemistry and member, Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From CHALLACOMBE@scri.fsu.edu Mon Jan 3 15:47:00 1994 Received: from VAXDAD.SCRI.FSU.EDU for CHALLACOMBE@scri.fsu.edu by www.ccl.net (8.6.4/930601.1506) id PAA07960; Mon, 3 Jan 1994 15:27:18 -0500 From: Date: Mon, 3 Jan 1994 15:27:18 -0500 (EST) To: CHEMISTRY@ccl.net Message-Id: <940103152718.20c01165@scri.fsu.edu> Subject: Linking fortran source with g90 util.a Status: R Dear Net, I have been trying to link my fortran77 code with the g90 version of library util.a on the IBM RS6K platform using xlf fortran version 3.2. When I call fopen, to open the existing checkpoint file, I get a segmentation fault. I in-lined fopen, finding that the fault is associated with the character variable fname*(*). I changed this to character*8 and hardwired fname, only to get a similar fault from the routine ntropn, called by fopen. I am pretty sure I am missing a compiler or loader flag, especially since everything works so well under UNICOS. My question: Does anyone out there have a protocol for successfully compiling and linking (loading) fortran source with the g90 (or g92) util.a library using xlf fortran that they would please, please share with me? Following is the makefile that I adapted from the g92 make.link. Thanks in advance for any pointers, Matt Challacombe challacombe@scri.fsu.edu ------------------------------------------------------------------------------- FFLAGS = -qextname -qcharlen=1024 -NQ40000 -NT40000 -ND8192 -O RUNF77 = xlf FC = xlf -lblas RECOMPILEUS = rhodos.o readit.o rhodos : $(RECOMPILEUS) $(FC) -o rhodos $(RECOMPILEUS) -L/ds5/f/scratch/challa/source -lutil rhodos.o : rhodos.f $(RUNF77) $(FFLAGS) -c rhodos.f readit.o : readit.f $(RUNF77) $(FFLAGS) -c readit.f