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start [2017/10/14 09:36] – daniel | start [2019/03/06 18:49] (current) – 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 | ||
Line 18: | Line 18: | ||
* Stillinger-Weber | * Stillinger-Weber | ||
* Tersoff and modified Tersoff | * Tersoff and modified Tersoff | ||
- | * [[https:// | + | * [[https:// |
* Directly export the potentials to [[http:// | * Directly export the potentials to [[http:// | ||
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//potfit// is provided as C source code which requires the following: | //potfit// is provided as C source code which requires the following: | ||
- | * a C99 compliant compiler (tested with clang, | + | |
+ | | ||
* one of the following LAPACK implementations: | * one of the following LAPACK implementations: | ||
* Intel MKL | * Intel MKL | ||
- | * AMD Core Math Library V4 or V5 | ||
* Accelerate Framework on Mac OS | * Accelerate Framework on Mac OS | ||
* an MPI implementation for parallel execution (tested with OpenMPI) | * an MPI implementation for parallel execution (tested with OpenMPI) | ||
- | * a working Python3 runtime for certain utility scripts | + |
start.txt · Last modified: 2019/03/06 18:49 by daniel