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| Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
| start [2017/10/14 09:36] – daniel | start [2019/03/06 18:49] (current) – daniel | ||
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| Line 8: | Line 8: | ||
| * 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:// | ||
| Line 24: | Line 24: | ||
| //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.1507966580.txt.gz · Last modified: 2017/10/14 09:36 by daniel
