Actions:
delete_atoms, delete_bonds, -displace_atoms, -change_box, minimize, -neb prd, run, temper +displace_atoms, change_box, +minimize, neb prd, +rerun, run, temper
Miscellaneous:
@@ -324,10 +324,11 @@ in the command's documentation.Note that a simulation box must already be defined before using the read_dump command. This can be done by the @@ -230,7 +231,7 @@ LAMMPS section of the documentation.
Related commands:
dump, read_data, -read_restart +read_restart, rerun
Default:
diff --git a/doc/read_dump.txt b/doc/read_dump.txt index c64923f0ce..a722a745a0 100644 --- a/doc/read_dump.txt +++ b/doc/read_dump.txt @@ -47,7 +47,8 @@ the simluation box dimensions. This is useful for restarting a run from a particular snapshot in a dump file. See the "read_restart"_read_restart.html and "read_data"_read_data.html commands and the "restart2data"_Section_tools.html#restart tool for -alternative methods to do this. +alternative methods to do this. Also see the "rerun"_rerun.html +command for a means of reading multiple snapshots from a dump file. Note that a simulation box must already be defined before using the read_dump command. This can be done by the @@ -220,7 +221,7 @@ LAMMPS"_Section_start.html#start_2 section of the documentation. [Related commands:] "dump"_dump.html, "read_data"_read_data.html, -"read_restart"_read_restart.html +"read_restart"_read_restart.html, "rerun"_rerun.html [Default:] diff --git a/doc/reset_timestep.html b/doc/reset_timestep.html index 9a12fd6d65..5e678cb592 100644 --- a/doc/reset_timestep.html +++ b/doc/reset_timestep.html @@ -25,8 +25,9 @@ reset_timestep 4000000Description:
Set the timestep counter to the specified value. This command -normally comes after the timestep has been set by reading it in from a -file or a previous simulation advanced the timestep. +normally comes after the timestep has been set by reading a restart +file via the read_restart command, or a previous +simulation advanced the timestep.
The read_data and create_box commands set the timestep to 0; the read_restart @@ -35,41 +36,30 @@ was written.
Restrictions: none
-This command cannot be used when a dump file is defined via the -dump command and has already been written to. It also -cannot be used when a restart frequency has been set, -and a restart file has already been written. This is because the -changed timestep can mess up the planned timestep for the next file -write. See the undump command or restart -0 command for info on how to turn off these definitions -if necessary. New specifications for dump and restart files can be -given after the reset_timestep command is used. -
This command cannot be used when any fixes are defined that keep track -of elapsed time to perform time-dependent operations. Examples -include the "ave" fixes such as fix -ave/spatial. Also fix -dt/reset and fix deposit. +of elapsed time to perform certain kinds of time-dependent operations. +Examples are the fix deposit and fix +dt/reset commands. The former adds atoms on +specific timesteps. The latter keeps track of accumulated time.
-This command cannot be used when any dynamic regions are defined via -the region command, which have time-dependent position -and orientation. +
Various fixes use the current timestep to calculate related +quantities. If the timestep is reset, this may produce unexpected +behavior, but LAMMPS allows the fixes to be defined even if the +timestep is reset. For example, commands which thermostat the system, +e.g. fix nvt, allow you to specify a target temperature +which ramps from Tstart to Tstop which may persist over several runs. +If you change the timestep, you may induce an instantaneous change in +the target temperature.
-There are other fixes which use the current timestep which may produce -unexpected behavior, but LAMMPS allows them to be in place when -resetting the timestep. For example, commands which thermostat the -system, e.g. fix nvt, allow you to specify a target -temperature which ramps from Tstart to Tstop which may persist over -several runs. If you change the timestep, you may change the target -temperature. +
Resetting the timestep clears flags for computes that +may have calculated some quantity from a previous run. This means +these quantity cannot be accessed by a variable in between runs until +a new run is performed. See the variable command for +more details.
-Resetting the timestep will clear the flags for computes -that may have calculated some quantity from a previous run. This -means that quantity cannot be accessed by a variable in between runs -until a new run is performed. See the variable -command for more details. +
Related commands:
-Related commands: none +
Default: none
diff --git a/doc/reset_timestep.txt b/doc/reset_timestep.txt index 10677f24b4..79a5812ca1 100644 --- a/doc/reset_timestep.txt +++ b/doc/reset_timestep.txt @@ -22,8 +22,9 @@ reset_timestep 4000000 :pre [Description:] Set the timestep counter to the specified value. This command -normally comes after the timestep has been set by reading it in from a -file or a previous simulation advanced the timestep. +normally comes after the timestep has been set by reading a restart +file via the "read_restart"_read_restart.html command, or a previous +simulation advanced the timestep. The "read_data"_read_data.html and "create_box"_create_box.html commands set the timestep to 0; the "read_restart"_read_restart.html @@ -32,40 +33,29 @@ was written. [Restrictions:] none -This command cannot be used when a dump file is defined via the -"dump"_dump.html command and has already been written to. It also -cannot be used when a "restart frequency"_restart.html has been set, -and a restart file has already been written. This is because the -changed timestep can mess up the planned timestep for the next file -write. See the "undump"_undump.html command or "restart -0"_restart.html command for info on how to turn off these definitions -if necessary. New specifications for dump and restart files can be -given after the reset_timestep command is used. - This command cannot be used when any fixes are defined that keep track -of elapsed time to perform time-dependent operations. Examples -include the "ave" fixes such as "fix -ave/spatial"_fix_ave_spatial.html. Also "fix -dt/reset"_fix_dt_reset.html and "fix deposit"_fix_deposit.html. +of elapsed time to perform certain kinds of time-dependent operations. +Examples are the "fix deposit"_fix_deposit.html and "fix +dt/reset"_fix_dt_reset.html commands. The former adds atoms on +specific timesteps. The latter keeps track of accumulated time. -This command cannot be used when any dynamic regions are defined via -the "region"_region.html command, which have time-dependent position -and orientation. +Various fixes use the current timestep to calculate related +quantities. If the timestep is reset, this may produce unexpected +behavior, but LAMMPS allows the fixes to be defined even if the +timestep is reset. For example, commands which thermostat the system, +e.g. "fix nvt"_fix_nh.html, allow you to specify a target temperature +which ramps from Tstart to Tstop which may persist over several runs. +If you change the timestep, you may induce an instantaneous change in +the target temperature. -There are other fixes which use the current timestep which may produce -unexpected behavior, but LAMMPS allows them to be in place when -resetting the timestep. For example, commands which thermostat the -system, e.g. "fix nvt"_fix_nh.html, allow you to specify a target -temperature which ramps from Tstart to Tstop which may persist over -several runs. If you change the timestep, you may change the target -temperature. +Resetting the timestep clears flags for "computes"_compute.html that +may have calculated some quantity from a previous run. This means +these quantity cannot be accessed by a variable in between runs until +a new run is performed. See the "variable"_variable.html command for +more details. -Resetting the timestep will clear the flags for "computes"_compute.html -that may have calculated some quantity from a previous run. This -means that quantity cannot be accessed by a variable in between runs -until a new run is performed. See the "variable"_variable.html -command for more details. +[Related commands:] -[Related commands:] none +"rerun"_rerun.html [Default:] none