Hi there, I have been running AIMD simulations for about a year now and it originally started off really slow, only getting 60 fs per day. In particular, I used the NVT ensemble and the Nose-Hoover thermostat. When swapping to the Langevin ensemble and adaptive-Langevin thermostat, the simulation time improved to 200-600 fs a day. I wanted to know what settings/parameters you would suggest to improve the speed even further? That is, what are the best settings to choose to get the fastest performance? Key things to keep in mind for my work:<div>Using GTH-PBE potential and the DZVP-MOLOPT-SR-GTH basis set. Fermi dirac smearing must also be used </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/e30e88ae-8817-4a8b-b947-97eeafe54f0an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/e30e88ae-8817-4a8b-b947-97eeafe54f0an%40googlegroups.com</a>.