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running:main [2018/09/16 19:09]
daniel
running:main [2018/09/23 18:52] (current)
daniel ↷ Links adapted because of a move operation
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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 as follows:+A //potfit// run can be started like this:
  
-<code bash>potfit_binary parameter_file</code>+<code>potfit_binary <parameter_file></code>
  
-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:
  
-<code bash>mpirun -np P potfit_binary parameter_file</code>+<code>mpirun -np P potfit_binary <parameter_file></code>
  
 Here, ''P'' is the number of MPI processes. Here, ''P'' is the number of MPI processes.
running/main.1537117791.txt.gz · Last modified: 2018/09/16 19:09 by daniel