howto:ipi
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howto:ipi [2021/04/16 13:43] – jglan | howto:ipi [2021/04/16 14:09] – jglan | ||
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i-PI is a Python interface for ab initio path integral molecular dynamics simulations. | i-PI is a Python interface for ab initio path integral molecular dynamics simulations. | ||
i-PI is composed of a Python server (i-pi itself, that does not need to be compiled but only requires a relatively recent version of Python and Numpy) that propagates the (path integral) dynamics of the nuclei, and of an external code that acts as a client and computes the electronic energy and forces. | i-PI is composed of a Python server (i-pi itself, that does not need to be compiled but only requires a relatively recent version of Python and Numpy) that propagates the (path integral) dynamics of the nuclei, and of an external code that acts as a client and computes the electronic energy and forces. | ||
+ | |||
+ | The i-PI manual can be found in {{: | ||
+ | |||
+ | |||
+ | Please cite [[https:// | ||
+ | |||
+ | Published work using I-PI with CP2K: | ||
+ | |||
+ | [[https:// | ||
+ | |||
+ | [[https:// | ||
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+ | [[https:// | ||
===== Download i-PI from Github ===== | ===== Download i-PI from Github ===== | ||
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There are many input examples in i-pi/ | There are many input examples in i-pi/ | ||
- | There are two ways of communication between I-PI and CP2K. | ||
===== Run i-PI with INET socket ===== | ===== Run i-PI with INET socket ===== | ||
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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, | ||
+ | |||
+ | < | ||
+ | HOST=$(hostname) | ||
+ | |||
+ | source ~/ | ||
+ | |||
+ | if [ -e simulation.restart ]; then | ||
+ | sed -i " | ||
+ | i-pi simulation.restart | ||
+ | else | ||
+ | sed -i " | ||
+ | i-pi input.xml &> log.ipi & | ||
+ | fi | ||
+ | sleep 5 | ||
+ | |||
+ | |||
+ | sed -i " | ||
+ | |||
+ | srun cp2k.psmp -i cp2k.inp -o cp2k.out | ||
+ | |||
+ | wait | ||
+ | |||
+ | |||
+ | </ |
howto/ipi.txt · Last modified: 2024/01/03 13:08 by oschuett