running:main
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After having compiled a //potfit// binary with the desired options, it is recommended to create a new folder for each //potfit// run. This folder needs to contain at least the parameter, configuration and potential files as well as any other optional files. | After having compiled a //potfit// binary with the desired options, it is recommended to create a new folder for each //potfit// run. This folder needs to contain at least the parameter, configuration and potential files as well as any other optional files. | ||
- | A //potfit// run is started | + | A //potfit// run can be started |
- | < | + | < |
- | The name of the //potfit// binary depends on the selected potential model and interaction. The parameter file contains all further [[parameters]] describing the optimization. | + | 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 | === 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: | + | //potfit// supports [[running: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, '' | Here, '' |
running/main.1537117791.txt.gz · Last modified: 2018/09/16 19:09 by daniel