44 lines
1.5 KiB
Markdown
44 lines
1.5 KiB
Markdown
i-PI path integral interface examples
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=====================================
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This folder contains an example to run LAMMPS as a client,
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exchanging information on the atomic configurations, energy and forces
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with the [http://ipi-code.org](i-PI Python interface). These
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examples require a working copy of i-PI and compiling LAMMPS in a UNIX
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environment.
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i-PI can be installed from source or from `pip`. Please refer to the
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documentation for up-to-date installation instruction.
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Note that the i-PI examples listed here have been tested to work with the
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3.0 version of i-PI. Refer to the LAMMPS examples distributed with i-PI if you
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are using a different version.
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Path integral simulation of graphene
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------------------------------------
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The example in this folder uses the external wrapper i-PI to perform
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path integral molecular dynamics simulation of a graphene sheet, using
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LAMMPS as the force back-end. The output is generated by i-PI. Please
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refer to its documentation for an explanation of the input parameters
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and the format of the output.
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How to run i-PI
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---------------
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You should have a relatively recent (>=3.5) version of Python and Numpy,
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and the public version of i-PI. You can then run i-PI by executing
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```bash
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$PATHTOIPI/i-pi i-pi_input.xml
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```
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In a separate terminal, then, you should run LAMMPS compiled to provide
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`fix_ipi` functionalities.
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```bash
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$LAMMPS -in in.graphene
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```
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You can run multiple instances of LAMMPS if you want to exploit the
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parallelism over the path integral beads.
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