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minor cleanups

This commit is contained in:
Axel Kohlmeyer 2016-11-18 15:36:38 -05:00
parent 2862c20815
commit 176cde8ed3
2 changed files with 17 additions and 17 deletions
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10
doc/src/temper_grem.txt
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@ -30,14 +30,14 @@ grem 40000 100 ${lambda} fxgREM fxnpt 0 32285 ${walkers} :pre
Run a parallel tempering or replica exchange simulation in LAMMPS partition
mode using multiple generalized replicas (ensembles) of a system defined by
"fix_grem"_fix_grem.html. Two or more replicas must be used.
"fix grem"_fix_grem.html. Two or more replicas must be used.
This command is a modification of the "temper"_temper.html command and has
the same dependencies, restraints, and input variables which are discussed
there in greater detail.
Instead of temperature, this command performs replica exchanges in lambda
as per the generalized ensemble enforced by "fix_grem"_fix_grem.html.
as per the generalized ensemble enforced by "fix grem"_fix_grem.html.
The desired lambda is specified by {lambda}, which is typically a
variable previously set in the input script, so that each partition is
assigned a different temperature. See the "variable"_variable.html
@ -50,7 +50,7 @@ temper 100000 100 ${lambda} fxgREM fxnvt 3847 58382 :pre
would define 4 lambdas with constant kinetic temperature but unique
generalized temperature, and assign one of them to
"fix_grem"_fix_grem.html used by each replica, and to the grem command.
"fix grem"_fix_grem.html used by each replica, and to the grem command.
As the gREM simulation runs for {N} timesteps, a swap
between adjacent ensembles will be attempted every {M} timesteps. If
@ -89,11 +89,11 @@ This command can only be used if LAMMPS was built with the USER-MISC
package. See the "Making LAMMPS"_Section_start.html#start_3 section
for more info on packages.
This command must be used with "fix_grem"_fix_grem.html.
This command must be used with "fix grem"_fix_grem.html.
[Related commands:]
"fix_grem"_fix_grem.html, "temper"_temper.html, "variable"_variable.html
"fix grem"_fix_grem.html, "temper"_temper.html, "variable"_variable.html
[Default:] none

24
src/USER-MISC/temper_grem.h
View File

@ -65,14 +65,14 @@ class TemperGrem : protected Pointers {
/* ERROR/WARNING messages:
E: Must have more than one processor partition to temper
E: Must have more than one processor partition to grem
Cannot use the temper command with only one processor partition. Use
Cannot use the grem command with only one processor partition. Use
the -partition command-line option.
E: Temper command before simulation box is defined
E: Grem command before simulation box is defined
The temper command cannot be used before a read_data, read_restart, or
The grem command cannot be used before a read_data, read_restart, or
create_box command.
E: Illegal ... command
@ -83,27 +83,27 @@ command-line option when running LAMMPS to see the offending line.
E: Tempering fix ID is not defined
The fix ID specified by the temper command does not exist.
The fix ID specified by the grem command does not exist.
E: Invalid frequency in temper command
E: Invalid frequency in grem command
Nevery must be > 0.
E: Non integer # of swaps in temper command
E: Non integer # of swaps in grem command
Swap frequency in temper command must evenly divide the total # of
Swap frequency in grem command must evenly divide the total # of
timesteps.
E: Tempering temperature fix is not valid
E: Grem temperature fix is not valid
The fix specified by the temper command is not one that controls
temperature (nvt or langevin).
The fix specified by the grem command is not one that controls
temperature (nvt or npt).
E: Too many timesteps
The cummulative timesteps must fit in a 64-bit integer.
E: Tempering could not find thermo_pe compute
E: Grem could not find thermo_pe compute
This compute is created by the thermo command. It must have been
explicitly deleted by a uncompute command.