September 2011 - aktuell

Invitation to Workshop Schroedinger Software on LRZ Supercomputer
by LRZ aktuell Sept. 13, 2011

Sept. 13, 2011

Schroedinger Applications Scientist Dr. Jas Bhachoo will be hosting a workshop titled "Schroedinger Software on LRZ Supercomputer" at the LRZ in Garching on October 26, 2011. Attendees are encouraged to bring their own projects for discussion. Agenda 09.30 - 10.00 Welcome and Maestro Introduction 10.00 - 12.00 Live Demonstration and Hands-on session with workstations. - Schroedinger Applications with focus on Factor Xa project - Protein Structure Refinement, Active Site Preparation with Prime - Combinatorial Design, Virtual Screening, Docking, and post-processing with Glide 12.00 - 13.30 Lunch 13.30 - 17.00 Live Demonstration and Hands-on session with workstations: - Core Hopping, Fragment Docking BREED with Glide and E-Pharmacophore approaches with Phase Contact For more information, please contact Christian.Peifer(a)schrodinger.de. The objective of the hands-on-sessions is to help Life-Science researchers approaching challenging problems in Computational Biology and Drug Discovery by efficient use of the Schroedinger molecular modeling technology. Location: LRZ room HU010 Registration (please choose course HMMS1W11): http://www.lrz.de/services/compute/courses/#TOC1.25 For optimal preparation, we offer a free academic license for Schroedinger interface Maestro , and a 6-week evaluation license for the whole Schroedinger Suite More information can be found on our web server Introduction to Molecular Modeling on Supercomputers This information is also available on our web server http://www.lrz-muenchen.de/services/software/aktuell/ali4106/ Momme Allalen

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Upd:Linux-Cluster: Completion of ICE maintenance delayed
by LRZ aktuell Sept. 12, 2011

Sept. 12, 2011

Changes to this message: Update Further update: Unfortunately we're still having problems with integrating the SLURM batch system with the ICE; before this is solved we cannot start user operation. We'll keep you up-to-date via this document when this is the case. Update: Due to the large workload involved in integrating the new resources into the Linux cluster, as well as the personnel and vacation situation at LRZ, returning the sgi ICE system to user operation is delayed. We hope to start production again on September 12 (this target date has also been updated below). Please note that the new MPP cluster has been opened for general user operation, and provides resources on a larger scale than the ICE. Submission of batch jobs is documented in http://www.lrz.de/services/compute/linux-cluster/batch_parallel/ ----------------------------------------------------------------------- The SGI ICE system will be unavailable for regular user operation between 22nd August and 11th of September, 2011. This is due to an operating system and batch queueing upgrade. After this extended maintenance, the system will be run in a SLURM cell of the Linux Cluster; please consult the cluster documentation at http://www.lrz.de/ services/compute/linux-cluster/ for upcoming details on this new batch software deployed on the parallel segments of the LRZ cluster. Submission of SGE jobs to the ICE will not work anymore after the upgrade. After the upgrade, it is recommended that you perform the following measures: * recompile and relink your programs using the new sgi MPT release * modify your batch scripts to use SLURM instead of SGE This information is also available on our web server http://www.lrz-muenchen.de/services/compute/aktuell/ali4083/ Reinhold Bader

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Upd:Linux-Cluster: Completion of ICE maintenance delayed
by LRZ aktuell Sept. 12, 2011

Sept. 12, 2011

Changes to this message: Update further update: Unfortunately we're still having problems with integrating the SLURM batch system with the ICE; before this is solved we cannot start user operation. We'll keep you up-to-date via this document when this is the case. Update: Due to the large workload involved in integrating the new resources into the Linux cluster, as well as the personnel and vacation situation at LRZ, returning the sgi ICE system to user operation is delayed. We hope to start production again on September 12 (this target date has also been updated below). Please note that the new MPP cluster has been opened for general user operation, and provides resources on a larger scale than the ICE. Submission of batch jobs is documented in http://www.lrz.de/services/ compute/linux-cluster/batch_parallel/ ----------------------------------------------------------------------- The SGI ICE system will be unavailable for regular user operation between 22nd August and 11th of September, 2011. This is due to an operating system and batch queueing upgrade. After this extended maintenance, the system will be run in a SLURM cell of the Linux Cluster; please consult the cluster documentation at http://www.lrz.de/ services/compute/linux-cluster/ for upcoming details on this new batch software deployed on the parallel segments of the LRZ cluster. Submission of SGE jobs to the ICE will not work anymore after the upgrade. After the upgrade, it is recommended that you perform the following measures: * recompile and relink your programs using the new sgi MPT release * modify your batch scripts to use SLURM instead of SGE This information is also available on our web server http://www.lrz-muenchen.de/services/compute/aktuell/ali4083/ Reinhold Bader

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HLRB-II down
by LRZ aktuell Sept. 12, 2011

Sept. 12, 2011

Dear users of HLRB-II, the HLRB-II is currently down. SGI is already working on the problem. Please use the alternate login node login2.hlrb2.lrz-muenchen.de to access your data and to submit jobs. We apologize for the inconvenience caused by this interrupt. This information is also available on our web server http://www.lrz-muenchen.de/services/compute/hlrb/aktuell/ali4105/ Hans-Georg Kleinhenz

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Netzwartung am 13.9.
by LRZ aktuell Sept. 12, 2011

Sept. 12, 2011

1. TUM Gabelsberger Strasse 45 3.OG Zwischen 8:00 Uhr und 8:30 Uhr kommt es durch die Umschaltung des Anschlusses des Switches swr1-3bt auf 1 Gb/s zu einer Unterbrechung. 2. LMU Biologie II, Martinsried Bereits heute und auch morgen ist ganztaegig mit Unterbrechungen zu rechnen, da die Switches des Typs HP Procurve 4100 ausgetauscht werden. Diese Information finden Sie im WWW unter http://www.lrz-muenchen.de/services/netz/aktuell/ali4104/ Wolfgang Beyer

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Upd:Linux-Cluster: Completion of ICE maintenance delayed
by LRZ aktuell Sept. 7, 2011

Sept. 7, 2011

Changes to this message: Update Update: Due to the large workload involved in integrating the new resources into the Linux cluster, as well as the personnel and vacation situation at LRZ, returning the sgi ICE system to user operation is delayed. We hope to start production again on September 12 (this target date has also been updated below). Please note that the new MPP cluster has been opened for general user operation, and provides resources on a larger scale than the ICE. Submission of batch jobs is documented in http://www.lrz.de/services/compute/linux-cluster/batch_parallel/ ----------------------------------------------------------------------- The SGI ICE system will be unavailable for regular user operation between 22nd August and 11th of September, 2011. This is due to an operating system and batch queueing upgrade. After this extended maintenance, the system will be run in a SLURM cell of the Linux Cluster; please consult the cluster documentation at http://www.lrz.de/ services/compute/linux-cluster/ for upcoming details on this new batch software deployed on the parallel segments of the LRZ cluster. Submission of SGE jobs to the ICE will not work anymore after the upgrade. After the upgrade, it is recommended that you perform the following measures: * recompile and relink your programs using the new sgi MPT release * modify your batch scripts to use SLURM instead of SGE This information is also available on our web server http://www.lrz-muenchen.de/services/compute/aktuell/ali4083/ Reinhold Bader

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Upd:Linux-Cluster: Completion of ICE maintenance delayed
by LRZ aktuell Sept. 7, 2011

Sept. 7, 2011

Changes to this message: further delay Update: Due to the large workload involved in integrating the new resources into the Linux cluster, as well as the personnel and vacation situation at LRZ, returning the sgi ICE system to user operation is delayed. We hope to start production again on September 12 (this target date has also been updated below). Please note that the new MPP cluster has been opened for general user operation, and provides resources on a larger scale than the ICE. Submission of batch jobs is documented in http://www.lrz.de/services/compute/linux-cluster/batch_parallel/ ----------------------------------------------------------------------- The SGI ICE system will be unavailable for regular user operation between 22nd August and 11th of September, 2011. This is due to an operating system and batch queueing upgrade. After this extended maintenance, the system will be run in a SLURM cell of the Linux Cluster; please consult the cluster documentation at http://www.lrz.de/ services/compute/linux-cluster/ for upcoming details on this new batch software deployed on the parallel segments of the LRZ cluster. Submission of SGE jobs to the ICE will not work anymore after the upgrade. After the upgrade, it is recommended that you perform the following measures: * recompile and relink your programs using the new sgi MPT release * modify your batch scripts to use SLURM instead of SGE This information is also available on our web server http://www.lrz-muenchen.de/services/compute/aktuell/ali4083/ Reinhold Bader

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Upd:Update: HLRB-II login partition back in production
by LRZ aktuell Sept. 6, 2011

Sept. 6, 2011

Changes to this message: Update Dear users of HLRB-II, the login partition of HLRB-II has been rebooted and is back in production. We apologize for the inconvenience caused by this interrupt. This information is also available on our web server http://www.lrz-muenchen.de/services/compute/hlrb/aktuell/ali4103/ Hans-Georg Kleinhenz

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Upd:Linux-Cluster: Completion of ICE maintenance delayed
by LRZ aktuell Sept. 6, 2011

Sept. 6, 2011

Changes to this message: Further delay Update: Due to the large workload involved in integrating the new resources into the Linux cluster, as well as the personnel vacation situation at LRZ, returning the sgi ICE system to user operation is delayed. We hope to start production again on September 7 (this target date has also been updated below), probably in the afternoon. Please note that the new MPP cluster has been opened for general user operation, and provides resources on a larger scale than the ICE. Submission of batch jobs is documented in http://www.lrz.de/services/ compute/linux-cluster/batch_parallel/ ----------------------------------------------------------------------- The SGI ICE system will be unavailable for regular user operation between 22nd August and 7th of September, 2011. This is due to an operating system and batch queueing upgrade. After this extended maintenance, the system will be run in a SLURM cell of the Linux Cluster; please consult the cluster documentation at http://www.lrz.de/ services/compute/linux-cluster/ for upcoming details on this new batch software deployed on the parallel segments of the LRZ cluster. Submission of SGE jobs to the ICE will not work anymore after the upgrade. After the upgrade, it is recommended that you perform the following measures: * recompile and relink your programs using the new sgi MPT release * modify your batch scripts to use SLURM instead of SGE This information is also available on our web server http://www.lrz-muenchen.de/services/compute/aktuell/ali4083/ Reinhold Bader

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HLRB-II login partition down
by LRZ aktuell Sept. 6, 2011

Sept. 6, 2011

Dear users of HLRB-II, the login partition of HLRB-II is currently down. To access your data and to submit jobs please use the alternate login partition login2.hlrb2.lrz-muenchen.de We apologize for the inconvenience caused by this interrupt. This information is also available on our web server http://www.lrz-muenchen.de/services/compute/hlrb/aktuell/ali4103/ Hans-Georg Kleinhenz

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