diff --git a/doc/src/temper_grem.txt b/doc/src/temper_grem.txt index cfc2afdd90..9797226253 100644 --- a/doc/src/temper_grem.txt +++ b/doc/src/temper_grem.txt @@ -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 diff --git a/src/USER-MISC/temper_grem.h b/src/USER-MISC/temper_grem.h index 70fac2a7a9..a8f69834a9 100644 --- a/src/USER-MISC/temper_grem.h +++ b/src/USER-MISC/temper_grem.h @@ -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.