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123 lines
3.1 KiB
Markdown
123 lines
3.1 KiB
Markdown
# i-PI
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i-PI is a Python interface for ab initio path integral molecular dynamics simulations. i-PI is
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composed of a Python server (i-pi itself, that does not need to be compiled but only requires a
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relatively recent version of Python and Numpy) that propagates the (path integral) dynamics of the
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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 documentation can be found at <https://ipi-code.org>.
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Please cite [](#Kapil2016) and [Kapil2018](https://doi.org/10.1016/j.cpc.2018.09.020) if you use
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i-PI with CP2K.
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Published work using i-PI with CP2K:
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- [J. Phys. Chem. Lett. 2020, 11, 9, 3724–3730](https://doi.org/10.1021/acs.jpclett.0c01025)
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- [PNAS 01, 22, 2019 116 (4) 1110-1115](https://doi.org/10.1073/pnas.1815117116)
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- [Nature Communications 12, 766 (2021)](https://doi.org/10.1038/s41467-021-20914-0)
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## Download i-PI from Github
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```none
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git clone https://github.com/i-pi/i-pi.git
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```
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To run i-PI, one need to source the environment file from the i-PI directory
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```none
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source ${PATH_TO_IPI}/env.sh
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```
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Then one can run i-PI by using
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```none
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i-pi input.xml > log &
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```
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There are many input examples in
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[i-pi examples folder](https://github.com/i-pi/i-pi/tree/master/examples), which contains different
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methods, e.g. NVE, NVT, NPT, PIMD, REMP, etc.
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## Run i-PI with INET socket
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To use CP2K as the client code using an **internet** domain socket on the
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[HOST](#CP2K_INPUT.MOTION.DRIVER.HOST) address “host_address” and on the
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[PORT](#CP2K_INPUT.MOTION.DRIVER.PORT) number “port” the following lines must be added to its input
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file:
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```none
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&MOTION
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...
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&DRIVER
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HOST host_address
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PORT port
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&END DRIVER
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...
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&END MOTION
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```
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In the `input.xml`, one need to use the same host_address and port to CP2K input.
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```none
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<ffsocket mode='inet' name='driver'>
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<address>host_address</address>
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<port>port</port>
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<latency>0.01</latency>
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<timeout>5000</timeout>
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</ffsocket>
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```
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## Run i-PI with UNIX socket
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If instead a [UNIX](#CP2K_INPUT.MOTION.DRIVER.UNIX) domain socket is required then the following
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modification is necessary:
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```none
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&MOTION
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...
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&DRIVER
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HOST host_address
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PORT port
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UNIX
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&END DRIVER
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...
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&END MOTION
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```
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In the **input.xml**, one to specify the mode=unix to enable the communication via UNIX socket.
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```none
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<ffsocket mode='unix' name='driver'>
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<address>host_address</address>
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<port>port</port>
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<latency>0.01</latency>
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<timeout>5000</timeout>
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</ffsocket>
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```
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## Run I-PI with CP2K on a supercomputer
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To run I-PI with CP2K on a supercomputer is also straightforward, one needs to get the hostname
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where the i-PI is executed, and then replace this variable in the CP2K input files. Here is an
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example script one can use to run I-PI with CP2K on the Daint machine (CSCS).
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```bash
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HOST=$(hostname)
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source ~/i-pi/env.sh
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if [ -e simulation.restart ]; then
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sed -i "s/address>[^<]*</address>$HOST</" simulation.restart
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i-pi simulation.restart >> log.ipi 2>&1 &
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else
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sed -i "s/address>[^<]*</address>$HOST</" input.xml
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i-pi input.xml &> log.ipi &
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fi
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sleep 5
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sed -i "s/HOST.*/HOST $HOST/" cp2k.inp
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srun cp2k.psmp -i cp2k.inp -o cp2k.out
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wait
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```
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