running:main
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| usage [2018/09/16 19:09] – daniel | running:main [2018/09/23 18:52] – ↷ Page moved and renamed from usage to running:main daniel | ||
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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. | ||
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| //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 [[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.txt · Last modified: 2018/09/23 18:52 by daniel