Bluehive Computational Compendium: Efficient Remote Supercomputing - Tapa blanda

Sinopsis

This compendium aims to become an extremely short guide that precisely explains how to submit and manage remote computational jobs using the computational cluster (multiple computing nodes). It will also help you to master the art of prompt copying via SSH and remote editing of the input and output files of your jobs. In any case, the present guide is not intended to be a comprehensive handbook for either UNIX-like operating systems themselves or the PBS queuing system. However, it is believed to contain everything you need to work with remote computational facilities most of them are organized in a very similar manner. The compendium begins with an introduction to the specific SSH&SFPT tool (FAR+WinSCP SSH client) that is capable to accelerate one’s interaction with a cluster (Sections 2-3). Then, job submission and management issues are shortly considered along with the most important UNIX commands for everyday use (Sections 4-5). The principles of composition of the job submission scripts are discussed from the very beginning in Section 6. Finally, Section 7 covers the data storage guidelines. Section 8 is devoted to some general concluding remarks. Appendix contains benchmarking data for the main codes that are used in the theoretical chemistry research groups (GROMACS, VASP, GAUSSIAN).

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