List Of Software in LIBRA Cluster



The following application software are available to the users on the GPU clusters

  • NAMD_2.9b3
  • Gromacs -4.5.5



PBS Server and scheduler have been run on the head node and users are prevented from executing long jobs on the head node. Nevertheless, users can execute interactive jobs (with a time limit of 15 minutes of CPU) on this head node for developing and testing their applications. Programs have been developed to enforce this time limit. The head node is used for small interactive jobs and also used for scheduling user jobs.


For batch processing, jobs are submitted in the head node and these jobs are run on the remaining 8 nodes. These nodes have 12 CPUs and 24 GPUs each .  A user can use a maximum of 12 CPUs and 24 GPUs and a maximum memory of 8 GB. 


All these batch jobs are run on the client nodes and these client nodes have huge work area. The user files are copied to this work area and the programs are executed. On completion, all files in the scratch area will be copied back to the user area. If a program aborts in between, the files will not copied back to the user area and in such cases the temporary files created will get accumulated in the system. These files are unwanted files and all these files with a age of more than 7 days will be deleted. Programs have been developed in Computer Centre to check the age and to delete these files.


To make the environment user friendly, the scripts to execute various applications have been published in a web site maintained by Computer Centre. The user can copy the script he wants to use and change the input, output file names and can straightaway submit his jobs for execution. All the scripts published in this web site have been tested with sample programs and are working with out errors. Users are requested to use the scripts available in this site (