Difference between revisions of "Documentation"
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== Calculation mode == | == Calculation mode == | ||
| − | There are two basic modes for running a '''TurboGAP''' calculation, <code>turbogap predict</code> and <code>turbogap md</code>. | + | There are two basic modes for running a '''TurboGAP''' calculation, <code>turbogap predict</code> and <code>turbogap md</code>. They are invoked by simply typing <code>turbogap predict</code> or <code>turbogap md</code> in the command line or a bash script (e.g., to run MD in parallel on 8 CPU cores: <code>mpirun -np 8 turbogap md</code>). Both execution modes require an <code>input</code> file with '''TurboGAP''' options, a <code>gap_files</code> directory with the GAP potential to be used in the calculation, and an XYZ file in ASE's extended XYZ format with atomic positions, lattice vectors and chemical species information (for MD, also atomic velocities are needed). |
=== turbogap predict === | === turbogap predict === | ||
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=== tubogap md === | === tubogap md === | ||
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| + | <code>turbogap md</code> performs molecular dynamics according to the options specified in the <code>input</code> file. | ||
== Files == | == Files == | ||
Revision as of 08:12, 15 July 2021
TurboGAP is a program and associated collection of routines designed for carrying out atomistic calculations based on machine learning interatomic potentials. This page deals with the technical aspects of using TurboGAP; to learn more about the underlying theory, check the GAP theory page.
Contents
Calculation mode
There are two basic modes for running a TurboGAP calculation, turbogap predict and turbogap md. They are invoked by simply typing turbogap predict or turbogap md in the command line or a bash script (e.g., to run MD in parallel on 8 CPU cores: mpirun -np 8 turbogap md). Both execution modes require an input file with TurboGAP options, a gap_files directory with the GAP potential to be used in the calculation, and an XYZ file in ASE's extended XYZ format with atomic positions, lattice vectors and chemical species information (for MD, also atomic velocities are needed).
turbogap predict
turbogap predict performs single-point calculation (i.e., the atomic positions are not updated during the simulation) for total energy, local energy, forces and virial pressure. When available for the specific potential, it can also perform a Hirshfeld volume prediction. If the atoms file contains more than one configuration, in the form of concatenated individual atomic structures, TurboGAP will perform predictions for all of them.
tubogap md
turbogap md performs molecular dynamics according to the options specified in the input file.
