Differences

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--- usage [2013/02/28 13:22] – created daniel
+++ running:main [2018/09/23 18:52] (current) – ↷ Links adapted because of a move operation daniel
@@ Line 1: / Line 1: @@
-After having compiled ''potfit'' with the desired options, the simulation is started as follows:
+====== Running potfit ======
+----
+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.
-<syntaxhighlight lang="bash">potfit_program parameter_file</syntaxhighlight>
+A //potfit// run can be started like this:
-The name of the ''potfit'' program is the same as the compilation target. The parameter file contains all further [[:Category:Parameters|parameters]] describing the simulation.
+<code>potfit_binary <parameter_file></code>
-==== 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.
-''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:
+===  Parallel execution  ===
- mpirun -np P potfit_program parameter_file
+//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, <tt>P</tt> is the number of MPI processes.
+<code>mpirun -np P potfit_binary <parameter_file></code>
+Here, ''P'' is the number of MPI processes.
 If MPI is enabled, the reference configurations will be split among the available processors. If you have 10 configurations, it doesn't make sense to use more than 10 CPUs.