New pages

15 September 2025

• 17:3617:36, 15 September 2025 CP2K (hist | edit) [8,002 bytes] Dmitri (talk | contribs) (Created page with "= Background = CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW, tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, R...")

15 August 2025

• 18:3418:34, 15 August 2025 How to use local storage on ARC's compute nodes (hist | edit) [10,550 bytes] Dmitri (talk | contribs) (Created page with "= Background = = Local /tmp file system =")

29 July 2025

• 17:2217:22, 29 July 2025 Running alphafold3 (hist | edit) [4,159 bytes] Dschulz (talk | contribs) (Created page with "= Running Alphafold3 on Arc = Alphafold3 has been compiled into an Apptainer image for use on Arc. Alphafold3 has two separate steps, one that requires cpus only, and reads much of the large public_databases directory. The second step runs the inference and requires the use of a GPU. The pipeline step takes much longer than the inference step. It is wasteful to occupy a GPU node for the duration of the pipeline step. To run Alphafold3 efficiently we have to run it t...")