17 lines
844 B
Plaintext
17 lines
844 B
Plaintext
This folder contains several LAMMPS input scripts and a python module
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file py_nve.py to demonstrate the use of the fix style python/move
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to reimplement NVE using Python.
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in.fix_python_nve_melt:
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This is a version of the melt example which replaces the default NVE integrator
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with a Python implementation. Fix python/move is used to create an
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instance of the py_nve.NVE class which implements the required interface.
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It demonstrates how to access LAMMPS data as numpy arrays. This gives direct
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access to memory owned by the C++ code, allows easy manipulation through numpy
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operations and avoids unnecessary copies.
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in.fix_python_nve_melt_opt:
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This version of melt example uses NVE_Opt instead of NVE. While this Python
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implementation is still much slower than the native version, it shows that
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simple code transformations can lead to speedups.
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