running:main
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usage [2013/02/28 13:22] – created daniel | usage [2018/09/22 13:34] – daniel | ||
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- | After having compiled | + | ====== Running potfit ====== |
+ | ---- | ||
+ | After having compiled | ||
- | < | + | A //potfit// run can be started like this: |
- | The name of the '' | + | < |
- | ==== Parallel execution ==== | + | The name of the //potfit// binary depends on the selected potential model and interaction. The parameter file contains all further [[parameters]] describing the optimization. |
- | '' | + | === Parallel execution |
- | | + | //potfit// supports [[MPI|MPI parallelization]]. If MPI is enabled, the number of MPI processes must be stated at the program start. This is usually done with a (system dependent) startup script like the following one: |
- | Here, <tt>P</tt> is the number of MPI processes. | + | <code>mpirun -np P potfit_binary < |
+ | |||
+ | Here, '' | ||
If MPI is enabled, the reference configurations will be split among the available processors. If you have 10 configurations, | If MPI is enabled, the reference configurations will be split among the available processors. If you have 10 configurations, | ||
running/main.txt · Last modified: 2018/09/23 18:52 by daniel