Hi Marcelo, The issue that you encounter might also be unrelated to the EasyBuild recipe that you use. Would you like to try a different recipe for testing? For instance, we deploy CP2K on the Cray XC50 at CSCS with custom EasyBuild recipes, that you can find in the mirror below: https://github.com/easybuilders/CSCS/tree/master/easybuild/easyconfigs/c/CP2K The CP2K recipes that we use rely on the EasyBuild toolchain “CrayGNU”, based on the MPI library “cray-mpich” (default in the Cray XC50).
Best regards, Luca -- Luca Marsella, PhD CSCS Swiss National Supercomputing Centre Via Trevano 131 CH-6900 Lugano Switzerland From: <[email protected]> on behalf of Marcelo Carignano <[email protected]> Reply-To: "[email protected]" <[email protected]> Date: Wednesday, 11 December 2019 at 14:28 To: "[email protected]" <[email protected]> Subject: [easybuild] CP2K/6.1-foss-2019a stalls Hello, I have installed CP2K/6.1-foss-2019a on a Cray XC50. No errors reported. Then I proceed to test it by submitting one of my jobs. The run starts with no problem, but after a time (that depends on each test) the program stalls. It doesn't get killed, it just stops writing the output. I use the slurm scheduler installed in the computer, and in the script I load the corresponding module. Is anyone familiar with this type of problems? Maybe there is something wrong that I am missing, but cannot imagine what, especially because the programs actually starts running. The job is a molecular dynamics, it goes 10, or up to 50 MD steps before it stalls. Thanks, Marcelo
