Differences

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--- usage [2013/03/01 07:55] – daniel
+++ running:main [2018/09/23 18:52] (current) – ↷ Links adapted because of a move operation daniel
@@ Line 1: / Line 1: @@
 ====== Running potfit ======
 ----
-After having compiled //potfit// with the desired options, the simulation is started as follows:
+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.
-<code bash>potfit_program parameter_file</code>
+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 [[parameters]] describing the simulation.
+<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.
 ===  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_program parameter_file</code>
+<code>mpirun -np P potfit_binary <parameter_file></code>
 Here, ''P'' is the number of MPI processes.