CP2K Open Source Molecular Dynamics

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howto:ipi [2021/04/16 14:06] – jglanhowto:ipi [2021/04/16 14:09] – jglan
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 [[https://www.pnas.org/content/116/4/1110.short | PNAS 01, 22, 2019 116 (4) 1110-1115 ]] [[https://www.pnas.org/content/116/4/1110.short | PNAS 01, 22, 2019 116 (4) 1110-1115 ]]
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 +[[https://www.nature.com/articles/s41467-021-20914-0 | Nature Communications 12, 766 (2021) ]]
  
 ===== Download i-PI from Github ===== ===== Download i-PI from Github =====
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 </code> </code>
  
-===== 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