AIX

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Regatta node TO and TRE had downtime from 08:00 to 12:45
for update of firmware.

Regatta node EN had downtime from 08:00 to 16:00
for update of firmware and change of 32GB memory module.
This node had problem booting from root-disks after hardware changes.
Moving the disks to TO and back again made EN bootable (unclear why).

Linux cluster FIRE had downtime from 08:00 to 16:00 due to dependancy on disks on EN.

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The regatta cluster TRE will be down Tuesday June 14 08:00-14:00 for firmware upgrades, and replacement of a failed memory module on one of the nodes. Running jobs will be killed, and will have to be resubmitted after the maintenance stop.

Also the linux cluster FIRE will be down this periode, because it's depending on the regatta as file server.

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Totalview as upgraded to v6.7.0-1 on FIMM and TRE.

* New Memory Debugging Features

- Heap Debugging Filters
- Export Memory Debugging Information
- Error Event Reporting Controls
- Improved Memory Event Details window
- Graphical Heap Browsing
- Pointer Queries

For more detail, check http://www.etnus.com/TotalView/Latest_Release.html
and http://www.etnus.com/Documentation/rel6/pdf/new_features.pdf

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The XL-fortran and Visual Age C/C++ compilers was updated with the latest maintenance packages from december-2004.

Updated packages:

memdbg.aix50.adt 4.4.3.3
vac.C 6.0.0.10
vac.msg.en_US.C 6.0.0.2
vacpp.cmp.aix50.lib 6.0.0.9
vacpp.cmp.core 6.0.0.11
vacpp.cmp.include 6.0.0.9
vacpp.cmp.tools 6.0.0.9
vacpp.memdbg.aix50.lib 6.0.0.6
vacpp.memdbg.aix50.rte 6.0.0.9
vacpp.msg.en_US.cmp.core 6.0.0.7
vacpp.samples.ansicl 6.0.0.6
xlfcmp 8.1.1.8
xlfcmp.msg.en_US 8.1.1.3
xlfrte 8.1.1.8
xlfrte.aix51 8.1.1.7
xlopt.aix50.lib 1.3.2.5
xlopt.tools 1.3.2.4
xlsmp.aix50.rte 1.5.0.0
xlsmp.msg.en_US.rte 1.5.0.0
xlsmp.rte 1.5.0.0

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The Mathematical Acceleration Subsystem (MASS) libraries was upgraded from v3.1 to v4.1.

Ref:

Features and benefits

The Mathematical Acceleration SubSystem (MASS) library is an approach to increase the performance of a code. It provides high performance versions of a subset of mathematical intrinsic functions. To do this, it sacrifices a small amount of accuracy. Compared to the standard mathematical library, libm.a, the MASS library can only differ in the last bit. This is not significant in most programs. The libmass.a library can be used with either Fortran or C applications and runs under AIX. As all functions in the MASS library use the same syntax as the standard functions it replaces, you do not have to make any changes in the source code to use it. MASS also offers a vector version for some of the functions. The vector functions are more efficient than the scaler ones, but require that the source code is rewritten. There are two versions of the vector MASS library. The first library, libmassv.a, contains vector function subroutines that run on the entire IBM RS/6000 family. The second library, libmassvp4.a, contains the subroutines of libmassv.a and adds a set that is tuned for and based upon the Power4 architecture.

Example of use:
To use the standard MASS library, link your program with -lmass. For example,

% xlf90 -O3 -qarch=auto -qtune=auto x.f -lmass
% cc -O3 -qarch=auto -qtune=auto x.c -lmass -lm

As -lmass replaces some of the functions in -lm, you must always link it before you link with -lm. xlf90 and its variants link automatically with -lm.

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ADF version 2004.01 has been installed and made the default version on the regatta. Use 'module load adf' to use it.

Major improvements with respect to the 2003 version include:

  • New modules for the ADF graphical user interface, now more user-friendly than ever

  • Various improvements for geometry optimizations and (analytic) Hessian calculations

  • Availability of hybrid xc energy functionals, such as B3LYP

  • Much new functionality: chiral optical properties, NBO interface, many speed-ups, ...

For complete list of changes, please see http://www.scm.com/Doc/Doc2004.01/Updates/page2.html