Dumps are performed on timesteps that are a multiple of N and on the -first step of a run or minimization, excluding duplicate timesteps. A -dump is not performed on the last timestep of a run unless it is a -multiple of N. A dump is performed on the last timestep of a -minimization if the minimization converges. N can be changed between -runs by using the dump_modify command (not allowed -for dcd style). +
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 +dump_modify command (not allowed for dcd style).
The specified filename determines how the dump file(s) is written. The default is to write one large text file, which is opened when the diff --git a/doc/dump.txt b/doc/dump.txt index f6204e209d..099651d88a 100644 --- a/doc/dump.txt +++ b/doc/dump.txt @@ -146,13 +146,10 @@ initial snapshot from an XYZ formatted file to get started. :line -Dumps are performed on timesteps that are a multiple of N and on the -first step of a run or minimization, excluding duplicate timesteps. A -dump is not performed on the last timestep of a run unless it is a -multiple of N. A dump is performed on the last timestep of a -minimization if the minimization converges. N can be changed between -runs by using the "dump_modify"_dump_modify.html command (not allowed -for {dcd} style). +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 +"dump_modify"_dump_modify.html command (not allowed for {dcd} style). The specified filename determines how the dump file(s) is written. The default is to write one large text file, which is opened when the diff --git a/doc/fix.html b/doc/fix.html index 4188dcae41..f2b6ce6de4 100644 --- a/doc/fix.html +++ b/doc/fix.html @@ -45,10 +45,6 @@ setforce page for information on style setforce. If 2 or more fixes both operate at the same stage of the timestep, they are invoked in the order they were specified in the input script.
-Specifying a new fix with the same ID as an existing fix effectively -replaces the old fix (and its parameters) with the new fix. This can -only be done if the new fix has the same style as the existing fix. -
Fixes can be deleted with the unfix command. Note that this is the only way to turn off a fix; simply specifying a new fix with a similar style will not turn off the first one. For example, @@ -57,6 +53,14 @@ command for the first run, will not cancel out the NVT time integration invoked by the "fix nvt" command. Thus two time integrators would be in place!
+If you specify a new fix with the same ID and style as an existing +fix, the old fix is deleted and the new one is created (presumably +with new settings). This is the same as if an "unfix" command were +first performed on the old fix, except that the new fix is kept in the +same order relative to the existing fixes as the old one originally +was. Note that this operation also wipes out any additional changes +made to the old fix via the fix_modify command. +
Here is an alphabetic list of fix styles defined in LAMMPS:
Description:
-Turn off a fix that was previously defined with a fix -command. +
Delete a fix that was previously defined with a fix +command. This also wipes out any additional changes made to the fix +via the fix_modify command.
Restrictions: none
diff --git a/doc/unfix.txt b/doc/unfix.txt index 9230a4ca42..dcc4499b20 100644 --- a/doc/unfix.txt +++ b/doc/unfix.txt @@ -21,8 +21,9 @@ unfix lower-boundary :pre [Description:] -Turn off a fix that was previously defined with a "fix"_fix.html -command. +Delete a fix that was previously defined with a "fix"_fix.html +command. This also wipes out any additional changes made to the fix +via the "fix_modify"_fix_modify.html command. [Restrictions:] none