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start [2017/10/14 09:15] – daniel | start [2018/09/23 09:21] – daniel | ||
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* Fit empirical potentials for molecular dynamics with the force-matching algorithm | * Fit empirical potentials for molecular dynamics with the force-matching algorithm | ||
- | * Tabulated or analytic potentials | + | * Support for tabulated, |
* These interactions are currently supported: | * These interactions are currently supported: | ||
* pair potentials | * pair potentials | ||
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* [[https:// | * [[https:// | ||
* Directly export the potentials to [[http:// | * Directly export the potentials to [[http:// | ||
+ | |||
+ | ===== Requirements ===== | ||
+ | |||
+ | //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