Ab initio molecular dynamics - Prace Training Portal

Computational aspects – CP2K codeEfficient code but in normal application not very good parallel scaling.We are interested of some simulation of 200+ waters and few 100.000 MDsteps. One simulation should not take more month (wall clock time, CrayXX).CP2K scalingA supercomputer is essential100Good scaling up to 1024 cores(10 s/step is makes few 100 pssimulations possible)Time1064water128waterNaCl+475w1024water164 640Cores