IT infrastructure ======================= Private Cluster ------------------ The NBD Linux Cluster consists of 6 computing nodes with 2 GPUS NVIDIA GeForceTM GTX 1080 and 1 xeon Gold Processors, for a total of 156 cores (312 HT threads). Includes 2 GPUs for offloading calculations. Folders: - /shared/scratch: To compute - /shared/work: Large storage - /shared/home-nbdcalc01/: What used to be the office machine (28 cpus) - /shared/data-nbdcalc01/: Libraries of compounds (ZINC, fragments...) - /shared/data-ndbdata01/users/user/: Individual storage - /shared/data-nbddata01/common/: Shared storaged & Project management **To connect**: ``ssh -X username@10.10.0.6`` Queue system ++++++++++++++ The cluster uses Slurm workload manager to schedule jobs and allocate resources. It is fairly simple to use, you only have to learn a handful of commands: .. code-block:: bash sbatch run.sl # to submit a file to the queue squeue # to see all jobs on the queue scancel job_id # to cancel a job with specific ID, e.g. scancel 10240 If you want to dive in deeper, check out the `official Slurm documentation `_. You can also run programs in interactive mode, e.g. .. code-block:: bash interactive -n 20 # launch interactive with 20 CPUs available module load module_name # to load a specific module, e.g. module load Python/3.7.0-foss-2018a RES --------- The RES grant allows us to use MN4 to run our in house ModTox project. (MD&PELE for academic purposes/publications) `ModTox project `_ **To connect**: You need to ask for an account. Please, contact with it@nostrumbiodiscovery.com Backup ------------- - A daily backup is done from /shared/home-nbdcalc01/ and /shared/data-nbdcalc01/ to NAS Synology. - A daily backup is done /shared/data-nbddata01/ to NAS Synology - The backup is automatically done at 00:00 sending a daily report to support The backup keeps: - A daily backup for the last 14 days - A weekly backup for the last 8 weeks - A monthly backup for the last 12 months - A yearly backup for all years This means that we have daily granularity up to 2 weeks, weekly granulatiry up to 2 month, month granularity up to 1 year and year granularuty for past years. **In order to get backed up files contact with HPCNow support**