RE: Installation of g98 Rev A7



Joe,
 Will using the 7.3 compilers with the new makefile also fix the newzmat
 program under irix? With 7.2.1+patch3265 it core dumps ever time I run it.
 We don't really have any other problems with our rev a7 g98, compiled with
 7.2.1 & patch3265.
 I do have the new makefile though for 7.3, I just have not upgraded our
 compilers yet. And if i'm going to lose 30% with certified 7.3+new makefile
 then it wouldn't make since to do the upgrade. I could try it though and let
 you know the results.
 Do you have any such suggestions or "clearing up" concerning compiling
 g98
 rev a7 under linux? (other than pgi+opt. blas libs)
 thanks alot for this note it did clear up some things concerning what is
 certified under irix.
 -charlie.
 > ----------
 > From: 	Joe Ochterski[SMTP:gaussian.com!ochtersk |-at-| gaussian.com]
 > Sent: 	Thursday, October 14, 1999 4:28 PM
 > To: 	Bernd Melchers
 > Cc: 	chemistry |-at-| ccl.net
 > Subject: 	CCL:Installation of g98 Rev A7
 >
 > 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 |-at-| 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 |-at-| 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 |-at-| gaussian.com. We try very hard to answer all questions quickly
 and
 > accurately.
 >
 >
 > --
 > Joseph Ochterski, Ph.D
 > Senior Customer Service Scientist
 > help |-at-| gaussian.com
 >
 >
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