start
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
start [2013/02/28 13:41] – remove news daniel | start [2018/09/11 16:53] – daniel | ||
---|---|---|---|
Line 1: | Line 1: | ||
~~NOTOC~~ | ~~NOTOC~~ | ||
====== Welcome to the potfit wiki ====== | ====== Welcome to the potfit wiki ====== | ||
- | + | ----- | |
- | //potfit// is a free implementation of the force-matching algorithm to generate effective potentials from ab-initio data. | + | //potfit// is a free implementation of the force-matching algorithm to generate effective |
- | + | potentials from ab-initio | |
- | It was originally developed by Peter Brommer and is now maintained at the ITAP. | + | |
- | + | ||
- | For further information about the history and funding see [[about|About potfit - the ITAP Force-Matching Code]]. | + | |
===== Features ===== | ===== Features ===== | ||
- | * Fit empirical potentials with the force-matching algorithm | + | * Fit empirical potentials |
* Tabulated or analytic potentials are available | * Tabulated or analytic potentials are available | ||
- | * Different | + | * These interactions |
- | * Directly export the potentials to IMD, our high performance MD code | + | * pair potentials |
- | + | * angular pair potentials (plain or with coulomb) | |
- | ===== Download ===== | + | * EAM and two-band EAM |
+ | * ADP | ||
+ | * electrostatics | ||
+ | * MEAM | ||
+ | * Stillinger-Weber | ||
+ | * Tersoff and modified Tersoff | ||
+ | * [[https:// | ||
+ | * Directly export the potentials to [[http:// | ||
- | //potfit// is available as open source software released under the [[license|GPL]]. | + | ===== Requirements ===== |
- | The latest version can be downloaded [[download|here]]. | + | //potfit// is provided as C source code which requires the following: |
+ | * a Python runtime for the //potfit// build system | ||
+ | * a C99 compliant compiler (tested with GCC, Clang, and ICC) | ||
+ | * one of the following LAPACK implementations: | ||
+ | * Intel MKL | ||
+ | * Accelerate Framework on Mac OS | ||
+ | * an MPI implementation for parallel execution (tested with OpenMPI) | ||
start.txt · Last modified: 2019/03/06 18:49 by daniel