Loading doc/src/temper_grem.txt +5 −5 Original line number Diff line number Diff line Loading @@ -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 Loading @@ -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 Loading Loading @@ -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 Loading src/USER-MISC/temper_grem.h +12 −12 Original line number Diff line number Diff line Loading @@ -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 Loading @@ -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. Loading Loading
doc/src/temper_grem.txt +5 −5 Original line number Diff line number Diff line Loading @@ -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 Loading @@ -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 Loading Loading @@ -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 Loading
src/USER-MISC/temper_grem.h +12 −12 Original line number Diff line number Diff line Loading @@ -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 Loading @@ -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. Loading
