howto:ipi
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howto:ipi [2021/04/16 14:06] – jglan | howto:ipi [2024/01/03 13:08] (current) – oschuett | ||
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- | This a short tutorial on how to run I-PI with CP2K. | + | This page has been moved to: https://manual.cp2k.org/trunk/methods/sampling/i-pi.html |
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- | 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. | + | |
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- | The i-PI manual can be found in {{:howto: | + | |
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- | Please cite [[https://www.sciencedirect.com/ | + | |
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- | Published work using I-PI with CP2K: | + | |
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- | [[https:// | + | |
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- | [[https:// | + | |
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- | ===== Download i-PI from Github ===== | + | |
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- | < | + | |
- | git clone https:// | + | |
- | </ | + | |
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- | To run i-PI, one need to source the environment file from the i-PI directory | + | |
- | + | ||
- | < | + | |
- | source ${PATH_TO_IPI}/ | + | |
- | </ | + | |
- | + | ||
- | Then one can run i-PI by using | + | |
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- | < | + | |
- | i-pi input.xml > log & | + | |
- | </ | + | |
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- | There are many input examples in i-pi/ | + | |
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- | ===== Run i-PI with INET socket ===== | + | |
- | To use CP2K as the client code using an **internet** domain socket on the host address “host_address” and on the port number “port” the following lines must be added to its input file: | + | |
- | + | ||
- | < | + | |
- | &MOTION | + | |
- | ... | + | |
- | & | + | |
- | HOST host_address | + | |
- | PORT port | + | |
- | & | + | |
- | ... | + | |
- | &END MOTION | + | |
- | </code> | + | |
- | In the **input.xml**, | + | |
- | < | + | |
- | < | + | |
- | < | + | |
- | < | + | |
- | < | + | |
- | < | + | |
- | </ | + | |
- | + | ||
- | </ | + | |
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- | ===== Run i-PI with UNIX socket ===== | + | |
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- | If instead a **unix** domain socket is required then the following modification is necessary: | + | |
- | + | ||
- | < | + | |
- | &MOTION | + | |
- | ... | + | |
- | & | + | |
- | HOST host_address | + | |
- | PORT port | + | |
- | UNIX | + | |
- | & | + | |
- | ... | + | |
- | &END MOTION | + | |
- | </ | + | |
- | + | ||
- | In the **input.xml**, | + | |
- | < | + | |
- | < | + | |
- | < | + | |
- | < | + | |
- | < | + | |
- | < | + | |
- | </ | + | |
- | + | ||
- | </ | + | |
- | + | ||
- | ===== Run I-PI with CP2K in a supercomputer ===== | + | |
- | To run I-PI with CP2K on a supercomputer is also straightforward, | + | |
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- | < | + | |
- | HOST=$(hostname) | + | |
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- | source ~/i-pi/env.sh | + | |
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- | if [ -e simulation.restart ]; then | + | |
- | sed -i " | + | |
- | i-pi simulation.restart | + | |
- | else | + | |
- | sed -i " | + | |
- | i-pi input.xml &> log.ipi & | + | |
- | fi | + | |
- | sleep 5 | + | |
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- | + | ||
- | sed -i " | + | |
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- | srun cp2k.psmp -i cp2k.inp -o cp2k.out | + | |
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- | wait | + | |
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- | </ | + |
howto/ipi.1618582008.txt.gz · Last modified: 2021/04/16 14:06 by jglan