Dumps are performed on timesteps that are a multiple of N (including timestep 0) and on the last timestep of a minimization if the -minimization converges. N can be changed between runs by using the +minimization converges. A dump is also performed on the very first +timestep after the dump command is invoked. This can be useful +following a minimization which may converge and end on +an arbitrary timestep. N can be changed between runs by using the dump_modify command (not allowed for dcd style).
The specified filename determines how the dump file(s) is written. diff --git a/doc/dump.txt b/doc/dump.txt index 4afbd1ad95..3b305d1f3c 100644 --- a/doc/dump.txt +++ b/doc/dump.txt @@ -184,7 +184,10 @@ require an initial snapshot from an XYZ formatted file to get started. Dumps are performed on timesteps that are a multiple of N (including timestep 0) and on the last timestep of a minimization if the -minimization converges. N can be changed between runs by using the +minimization converges. A dump is also performed on the very first +timestep after the dump command is invoked. This can be useful +following a "minimization"_minimize.html which may converge and end on +an arbitrary timestep. N can be changed between runs by using the "dump_modify"_dump_modify.html command (not allowed for {dcd} style). The specified filename determines how the dump file(s) is written.