CP2K Open Source Molecular Dynamics

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howto:ipi [2021/04/16 14:08] – jglanhowto:ipi [2021/04/16 14:09] – jglan
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-===== Run I-PI with CP2K in a supercomputer =====+===== Run I-PI with CP2K on a supercomputer =====
 To run I-PI with CP2K on a supercomputer is also straightforward, one needs to get the hostname where the i-PI is executed, and then replace this variable in the CP2K input files. Here is an example script one can use to run I-PI with CP2K on the Daint machine (CSCS).  To run I-PI with CP2K on a supercomputer is also straightforward, one needs to get the hostname where the i-PI is executed, and then replace this variable in the CP2K input files. Here is an example script one can use to run I-PI with CP2K on the Daint machine (CSCS). 
  
howto/ipi.txt · Last modified: 2024/01/03 13:08 by oschuett