Supercomputer access

This is miscellaneous information about how to use the supercomputing infrastructure available to our group.

CSC

CSC (Center for Scientific Computing) is the national supercomputing center of Finland, and where we get (by far) most of our CPU time from. CSC resources are made available for free to Finland-based academic researchers on the basis of scientific excellence: plans for future research and past track record. CSC offers a number of services:

• Mahti: a supercomputer with lots of CPU power (mostly CPU based). Calculations that we typically carry out here are VASP and other DFT packages and large-scale molecular dynamics with LAMMPS and TurboGAP.
• Puhti: a supercluster with heterogenous architecture (CPUs, GPUs, different memory configurations, etc.). Here we run a variety of tasks, including samall array jobs (small-scale MD with TurboGAP, miscellaneous Python jobs, etc.). A speficic kind of task we carry out here is training of GAP potentials with gap_fit (a program in the QUIP suite), for which we use the fat nodes (hugemem partition), with 1.5 TB and 768 GB nodes. We also have our own dedicated fat node (Sumo, see in its own section) which boasts 3 TB of RAM, for the most demanding GAP fitting tasks.
• Pouta: virtual machines.

For new users

1. First, you need to get a CSC account. Go to [1], where you can log on with your Aalto credentials.
2. Second, you need to ask Miguel to add you to an existing project.
3. Now you're all set to log on CSC machines.