Subject: Building g03 on Opteron64 system with RedHat Enterprise

From: Bryan Putnam <bfp*at*purdue.edu>
Date: Fri, 21 Jan 2005 09:14:35 -0500 (US Eastern Standard Time)

Dear All,

Has anyone had success building gaussian (g03-C.02) on an Opeteron 64
system? We're not using the supported SuSE, but rather

RedHat Enterprise Linux AS release 3 (Taroon Update 4)

We're using PGI compilers 5.2-4

If I attempt to build using the shared util.so, I get error messages that
the libatlas-amd64 and libf77blas-amd64 libraries need to be compiled with
the "-fpic" option. So, I successfully recompiled ATLAS (and gaussian)
with -fpic, but then I get many undefined references during the link.

I also tried building statically, however that results in message:

util.a: could not read symbols: Memory exhausted

This is in spite of the fact we have plenty of memory. I've tried the
obvious things like setting "stacksize", "datasize", etc. to unlimited.

Any suggestions or help linking g03 on an Opteron64 system running RedHat
Enterprise would be appreciated!

Thanks,
Bryan

Bryan F. Putnam
Staff Scientist
Rosen Center for Advanced Computing
Information Technology at Purdue (ITaP)
Young Hall 519
Ph 765-496-8225 Fax 765-494-0566
bfp*at*purdue.edu

---

From: Bernd Schubert <bernd-schubert[at]web.de>
Date: Sat, 22 Jan 2005 00:19:27 +0100

Hi Bryan,

> We're using PGI compilers 5.2-4

don't use this version! 32bit G03 binaries compiled with this compiler version 
immediately crash in link101 on our our systems (debian sarge) and 64bit 
binaries will crash in rather many of the G03 test jobs. We told PGI this and 
a much worse issue and were told that we either should use version 5.1 or 
wait until February for version 6.
With version 5.1 we could successfully compile G03 and the results of the test 
jobs are also fine. On the other hand molpro and molcas have issues with 5.1, 
but for those 5.2 works fine... 

> the libatlas-amd64 and libf77blas-amd64 libraries need to be compiled with

G03 has its own atlas libraries, are you using them? Those worked fine for us, 
though its on a debian biarch64 system.
The PGI compiler also asks you during the installation process to install the 
blas/lapack libraries developed by AMD (ACML). Its rather easy to change the 
Makefiles to use this library. However, there's another issue with the PGI 
compiler: You need to specy the full path to the library, the usual options 
"-Lpath_to_acml -lacml" don't work. Must be something PGI and linker (ld) 
related, I couldn't find out the reason. 

Hope it helps,
 Bernd