From chemistry-request@server.ccl.net Thu Oct 14 16:38:52 1999 Received: from wodc7-1.relay.mail.uu.net (wodc7-1.relay.mail.uu.net [199.171.54.114]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA22000 for ; Thu, 14 Oct 1999 16:38:52 -0400 Received: from wodc7-1.uucp-gw.mail.uu.net by wodc7mr0.ffx.ops.us.uu.net with ESMTP (peer crosschecked as: wodc7-1.uucp-gw.mail.uu.net [199.171.54.178]) id QQhkyc11832; Thu, 14 Oct 1999 20:33:14 GMT Received: from wodc7uc0.ffx.ops.us.uu.net by wodc7ug0.ffx.ops.us.uu.net with SMTP (peer crosschecked as: wodc7-1.uucp.uu.net [199.171.54.179]) id QQhkyc12327; Thu, 14 Oct 1999 20:32:56 GMT Received: from m10.UUCP by wodc7uc0.ffx.ops.us.uu.net with UUCP/RMAIL ; Thu, 14 Oct 1999 20:32:56 +0000 Received: from gershwin by m10.gaussian.com; Thu, 14 Oct 1999 16:30:22 -0400 Received: (from ochtersk@localhost) by gershwin (980427.SGI.8.8.8/980728.SGI.AUTOCF) id QAA25930; Thu, 14 Oct 1999 16:28:49 -0400 (EDT) Date: Thu, 14 Oct 1999 16:28:49 -0400 From: Joe Ochterski To: Bernd Melchers Cc: chemistry@ccl.net Subject: Re: CCL:Installation of g98 Rev A7 Message-ID: <19991014162849.D25481@gershwin> Reply-To: gaussian.com!ochtersk@gaussian.com References: Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 0.95.4i In-Reply-To: ; from Bernd Melchers on Thu, Oct 14, 1999 at 04:18:10PM +0200 On Thu, Oct 14, 1999 at 04:18:10PM +0200, Bernd Melchers wrote: > 'Jens Antony wrote:' > > > > Dear all! > > > > We are installing the new version of Gaussian98 on an SGI R10000. The > > compilation finishes without obvious error messages. When executing the > > program, however, it stops without reading the input and writes a core > > You need a Makefile suitable for your compiler version. > Our gaussian98 A6 generates core dumps with compiler versions 7.3.1 (IRIX 6.5.5) > but not with compiler 7.2.x. There is a new Makefile available from > gaussian for 7.3.0 Compilers but it produces code which is > 30 % slower. And occasionally dumps core, also. > It seems, the people at gaussian have to do some further > developement. > > But who should be blamed for bad code, the compiler developer > at sgi or the programmer at gaussian??? > This answer is not only to Bernd, but is intended to clear up the confusion regarding compiling G98 with SGI compilers. Gaussian 98 Rev A.7 is currently certified with two SGI compilers: 1) 7.2.1 with patch3265. This is a compiler patch, so once you get the patch you must recompile. The patch is required to fully support the use of 64 bit integers throughout the program. Using 64 bit integers removes the 16Gb file size limit in previous releases of Gaussian. It also effectively removes any memory size limitation. 2) 7.3.0 with the new sgi.make file, which is available from help@gaussian.com. Rev A.7 was released before the 7.3 compilers were widely available, so we needed to update the makefile after A.7 was released. We are not aware of any general performance problem associated with the 7.3 compilers, or with the makefile we use for those compilers. I will be more than happy to look into any such problems. Just send them along to help@gaussian.com. The makefile for 7.3.1 has not been released yet. We are aware that certain jobs crash/get wrong answers when this compiler is used to build G98 Rev A.7. The 7.2, 7.1 and earlier compilers have not been fully certified. In general it is not safe to revert to "old" makefiles. Frequently, there are changes which turn down optimization on subroutines which we've discovered cause problems. The current makefile will also have the appropriate flags for compiling code added since the earlier release. Nor is it "safe" to use older compilers for the current release of Gaussian. By default, Gaussian uses the highest level of compiler optimization. New code in Gaussian can trip up older compilers, sometimes without the user being aware of it. Using the wrong makefile or an uncertified compiler can cause crashes, and perhaps worse than that, lead to incorrect results. You can find the compiler and OS requirements for the latest release of Gaussian at http://www.gaussian.com/g98_req.htm Generally, technical questions about Gaussian can be addressed to help@gaussian.com. We try very hard to answer all questions quickly and accurately. -- Joseph Ochterski, Ph.D Senior Customer Service Scientist help@gaussian.com