The intel 'icc' and 'ifort' compilers on the linux cluster was patched with the latest fixes:
l_cc_pc_8.0.066_pe070.1
l_fc_pc_8.0.046_pe050.1
Author Archives: lsz075
pdisk34 / gpfswrkvg37 replaced
Because of many recoverable errors, pdisk34 was replaced.
GSL upgraded on the linux cluster
GSL - GNU Scientific Librarywas upgraded to v1.5 on the linux cluster.
It's installed in /localnet/gsl/.
CC=icc ./configure --prefix=/localnet/gsl-1.5
make
make check
make install
ADF 2004.01 installed on regatta
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
Gaussian 03 C.02 installed on linux cluster
Gaussian 02 C.02 has been installed on the linux cluster under /localnet/Gaussian/g03c02. Set up your environment for it by sourcing /localnet/Gaussian/g03c02/g03/bsd/g03.profile or /localnet/Gaussian/g03c02/g03/bsd/g03.login depending on what shell you're using. g03.profile for bourne/bash/ksh, g03.login for csh/tcsh.
OBS: You will have to be a member of the unix group "gaussian" to use Gaussian. Contact hpc-support@hpc.uib.no if you don't have, and need access.
For information on new features and bugfixes in this release, read http://www.gaussian.com/g_tech/g03_rel.htm.
Gaussian 03 C.02 installed on regatta
Gaussian 02 C.02 has been installed on the regatta. Use 'module load g03c02' to set up your environment for this version. Please test it, and report any problems to hpc-support@hpc.uib.no.
For information on new features and bugfixes in this release, read http://www.gaussian.com/g_tech/g03_rel.htm.
Crash on node EN
Node EN got stuck at about 18:00 today, and was up again 20:00.
For the first hour there also where some hangs for the /work filesystem on TO and TRE, caused by the hang on EN.
Will add more to this log later..
OpenSSH upgraded (with S/Key)
OpenSSH was upgraded to version 3.8.1p1 and configured to support S/Key autentication (OTP). S/Key autentication is a one-time password system that makes it possible to log in securely from any internet cafe without worrying about anybody logging the password that was used during log-in.
maui scheduler minor upgrade
The Maui batch scheduler was upgraded from version 3.2.6p6-snap.1070912066 to 3.2.6p6-snap.1079990700. Hopefully this should fix a memory leak, which has forced us to restart the scheduler every second week to keep it from crashing.
IBM High Performance Computing Toolkit
The IBM High Performance Computing Toolkit has been installed on the regatta.
The IBM High Performance Toolkit is a collection of tools and libraries which make it easy to collect performance data from a program. It provides libraries to to gather data from programs parallelized with OpenMP, SHMEM and MPI. It allows you to collect data from the hardware performance counters too. With SiGMA a tool is provided which is able to show the utilisation of the memory with a very fine granularity. The PeekPerf GUI is able to show the collected data within one window.
The Turbo libraries allows to improve the communication performance of MPI just by linking with this library.
Please check http://tre.ii.uib.no/ihpct_doc/ for documentation on the individual parts of this toolkit, and examples under the /usr/local/ihpct/examples directory.