Second batch of spelling fixes in manual
This commit is contained in:
@ -689,7 +689,7 @@ coeffs: types
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remainder
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remainder
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no other parameters required
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no other parameters required
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used with "create temp" commmand to initialize velocities of atoms
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used with "create temp" command to initialize velocities of atoms
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by default, the "create temp" command initializes the velocities of all atoms,
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by default, the "create temp" command initializes the velocities of all atoms,
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this command limits the initialization to a group of atoms
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this command limits the initialization to a group of atoms
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this command is only in force for the next "create temp" command, any
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this command is only in force for the next "create temp" command, any
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@ -1788,7 +1788,7 @@ if the style is 2, restart information will be written alternately to files
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when the minimizer is invoked this command means create a restart file
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when the minimizer is invoked this command means create a restart file
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at the end of the minimization with the filename filename.timestep.min
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at the end of the minimization with the filename filename.timestep.min
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a restart file stores atom and force-field information in binary form
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a restart file stores atom and force-field information in binary form
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allows program to restart from where it left off (see "read restart" commmand)
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allows program to restart from where it left off (see "read restart" command)
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Default = 0
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Default = 0
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</PRE>
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</PRE>
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@ -477,7 +477,7 @@ coeffs: types
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remainder
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remainder
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no other parameters required
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no other parameters required
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used with "create temp" commmand to initialize velocities of atoms
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used with "create temp" command to initialize velocities of atoms
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by default, the "create temp" command initializes the velocities of all atoms,
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by default, the "create temp" command initializes the velocities of all atoms,
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this command limits the initialization to a group of atoms
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this command limits the initialization to a group of atoms
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this command is only in force for the next "create temp" command, any
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this command is only in force for the next "create temp" command, any
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@ -1343,7 +1343,7 @@ value of 0 means never create one
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program will toggle between 2 filenames as the run progresses
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program will toggle between 2 filenames as the run progresses
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so always have at least one good file even if the program dies in mid-write
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so always have at least one good file even if the program dies in mid-write
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restart file stores atom positions and velocities in binary form
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restart file stores atom positions and velocities in binary form
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allows program to restart from where it left off (see "read restart" commmand)
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allows program to restart from where it left off (see "read restart" command)
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Default = 0
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Default = 0
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</PRE>
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</PRE>
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@ -361,7 +361,7 @@ Settings:
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"timer"_timer.html,
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"timer"_timer.html,
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"timestep"_timestep.html
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"timestep"_timestep.html
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Operations within timestepping (fixes) and diagnositics (computes):
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Operations within timestepping (fixes) and diagnostics (computes):
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"compute"_compute.html,
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"compute"_compute.html,
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"compute_modify"_compute_modify.html,
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"compute_modify"_compute_modify.html,
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@ -992,7 +992,7 @@ file. :dd
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LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
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LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
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factor that partitions the computation between real space and k-space
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factor that partitions the computation between real space and k-space
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for Disptersion interactions. :dd
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for Dispersion interactions. :dd
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{Cannot create an atom map unless atoms have IDs} :dt
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{Cannot create an atom map unless atoms have IDs} :dt
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@ -2005,7 +2005,7 @@ Self-explanatory. :dd
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{Cannot use fix reax/bonds without pair_style reax} :dt
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{Cannot use fix reax/bonds without pair_style reax} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Cannot use fix rigid npt/nph and fix deform on same component of stress tensor} :dt
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{Cannot use fix rigid npt/nph and fix deform on same component of stress tensor} :dt
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@ -2131,7 +2131,7 @@ Self-explanatory. :dd
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{Cannot use newton pair with born/gpu pair style} :dt
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{Cannot use newton pair with born/gpu pair style} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Cannot use newton pair with buck/coul/cut/gpu pair style} :dt
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{Cannot use newton pair with buck/coul/cut/gpu pair style} :dt
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@ -2291,7 +2291,7 @@ Self-explanatory. :dd
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{Cannot use newton pair with zbl/gpu pair style} :dt
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{Cannot use newton pair with zbl/gpu pair style} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Cannot use non-zero forces in an energy minimization} :dt
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{Cannot use non-zero forces in an energy minimization} :dt
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@ -2641,11 +2641,11 @@ uses a pairwise neighbor list. :dd
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{Compute chunk/atom bin/cylinder radius is too large for periodic box} :dt
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{Compute chunk/atom bin/cylinder radius is too large for periodic box} :dt
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Radius cannot be bigger than 1/2 of a non-axis periodic dimention. :dd
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Radius cannot be bigger than 1/2 of a non-axis periodic dimension. :dd
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{Compute chunk/atom bin/sphere radius is too large for periodic box} :dt
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{Compute chunk/atom bin/sphere radius is too large for periodic box} :dt
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Radius cannot be bigger than 1/2 of any periodic dimention. :dd
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Radius cannot be bigger than 1/2 of any periodic dimension. :dd
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{Compute chunk/atom compute array is accessed out-of-range} :dt
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{Compute chunk/atom compute array is accessed out-of-range} :dt
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@ -2706,15 +2706,15 @@ It will only store IDs if its compress option is enabled. :dd
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{Compute chunk/atom stores no coord1 for compute property/chunk} :dt
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{Compute chunk/atom stores no coord1 for compute property/chunk} :dt
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Only certain binning options for comptue chunk/atom store coordinates. :dd
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Only certain binning options for compute chunk/atom store coordinates. :dd
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{Compute chunk/atom stores no coord2 for compute property/chunk} :dt
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{Compute chunk/atom stores no coord2 for compute property/chunk} :dt
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Only certain binning options for comptue chunk/atom store coordinates. :dd
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Only certain binning options for compute chunk/atom store coordinates. :dd
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{Compute chunk/atom stores no coord3 for compute property/chunk} :dt
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{Compute chunk/atom stores no coord3 for compute property/chunk} :dt
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Only certain binning options for comptue chunk/atom store coordinates. :dd
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Only certain binning options for compute chunk/atom store coordinates. :dd
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{Compute chunk/atom variable is not atom-style variable} :dt
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{Compute chunk/atom variable is not atom-style variable} :dt
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@ -2735,11 +2735,11 @@ is used to find clusters. :dd
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{Compute cna/atom cutoff is longer than pairwise cutoff} :dt
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{Compute cna/atom cutoff is longer than pairwise cutoff} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Compute cna/atom requires a pair style be defined} :dt
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{Compute cna/atom requires a pair style be defined} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Compute com/chunk does not use chunk/atom compute} :dt
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{Compute com/chunk does not use chunk/atom compute} :dt
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@ -2747,7 +2747,7 @@ The style of the specified compute is not chunk/atom. :dd
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{Compute contact/atom requires a pair style be defined} :dt
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{Compute contact/atom requires a pair style be defined} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Compute contact/atom requires atom style sphere} :dt
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{Compute contact/atom requires atom style sphere} :dt
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@ -2760,7 +2760,7 @@ since those atoms are not in the neighbor list. :dd
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{Compute coord/atom requires a pair style be defined} :dt
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{Compute coord/atom requires a pair style be defined} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Compute damage/atom requires peridynamic potential} :dt
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{Compute damage/atom requires peridynamic potential} :dt
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@ -2835,7 +2835,7 @@ Cannot compute order parameter beyond cutoff. :dd
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{Compute hexorder/atom requires a pair style be defined} :dt
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{Compute hexorder/atom requires a pair style be defined} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Compute improper/local used when impropers are not allowed} :dt
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{Compute improper/local used when impropers are not allowed} :dt
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@ -2881,11 +2881,11 @@ Cannot compute order parameter beyond cutoff. :dd
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{Compute orientorder/atom requires a pair style be defined} :dt
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{Compute orientorder/atom requires a pair style be defined} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Compute pair must use group all} :dt
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{Compute pair must use group all} :dt
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Pair styles accumlate energy on all atoms. :dd
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Pair styles accumulate energy on all atoms. :dd
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{Compute pe must use group all} :dt
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{Compute pe must use group all} :dt
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@ -2935,7 +2935,7 @@ The style of the specified compute is not chunk/atom. :dd
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{Compute property/local cannot use these inputs together} :dt
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{Compute property/local cannot use these inputs together} :dt
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Only inputs that generate the same number of datums can be used
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Only inputs that generate the same number of datums can be used
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togther. E.g. bond and angle quantities cannot be mixed. :dd
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together. E.g. bond and angle quantities cannot be mixed. :dd
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{Compute property/local does not (yet) work with atom_style template} :dt
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{Compute property/local does not (yet) work with atom_style template} :dt
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@ -3638,7 +3638,7 @@ Self-explanatory. :dd
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{Cutoffs missing in pair_style buck/long/coul/long} :dt
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{Cutoffs missing in pair_style buck/long/coul/long} :dt
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Self-exlanatory. :dd
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Self-explanatory. :dd
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{Cutoffs missing in pair_style lj/long/coul/long} :dt
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{Cutoffs missing in pair_style lj/long/coul/long} :dt
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@ -4617,11 +4617,11 @@ An index for the array is out of bounds. :dd
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{Fix ave/time compute does not calculate a scalar} :dt
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{Fix ave/time compute does not calculate a scalar} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Fix ave/time compute does not calculate a vector} :dt
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{Fix ave/time compute does not calculate a vector} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Fix ave/time compute does not calculate an array} :dt
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{Fix ave/time compute does not calculate an array} :dt
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@ -6171,7 +6171,7 @@ map command will force an atom map to be created. :dd
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{Initial temperatures not all set in fix ttm} :dt
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{Initial temperatures not all set in fix ttm} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Input line quote not followed by whitespace} :dt
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{Input line quote not followed by whitespace} :dt
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@ -6199,7 +6199,7 @@ Eigensolve for rigid body was not sufficiently accurate. :dd
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{Insufficient Jacobi rotations for triangle} :dt
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{Insufficient Jacobi rotations for triangle} :dt
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The calculation of the intertia tensor of the triangle failed. This
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The calculation of the inertia tensor of the triangle failed. This
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should not happen if it is a reasonably shaped triangle. :dd
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should not happen if it is a reasonably shaped triangle. :dd
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{Insufficient memory on accelerator} :dt
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{Insufficient memory on accelerator} :dt
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@ -6463,15 +6463,15 @@ Self-explanatory. :dd
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{Invalid attribute in dump custom command} :dt
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{Invalid attribute in dump custom command} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Invalid attribute in dump local command} :dt
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{Invalid attribute in dump local command} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Invalid attribute in dump modify command} :dt
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{Invalid attribute in dump modify command} :dt
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Self-explantory. :dd
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Self-explanatory. :dd
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{Invalid basis setting in create_atoms command} :dt
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{Invalid basis setting in create_atoms command} :dt
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@ -6737,7 +6737,7 @@ or cause multiple files to be written. :dd
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Filenames used with the dump xyz style cannot be binary or cause files
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Filenames used with the dump xyz style cannot be binary or cause files
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to be written by each processor. :dd
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to be written by each processor. :dd
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{Invalid dump_modify threshhold operator} :dt
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{Invalid dump_modify threshold operator} :dt
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||||||
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Operator keyword used for threshold specification in not recognized. :dd
|
Operator keyword used for threshold specification in not recognized. :dd
|
||||||
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@ -6751,7 +6751,7 @@ The fix is not recognized. :dd
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{Invalid fix ave/time off column} :dt
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{Invalid fix ave/time off column} :dt
|
||||||
|
|
||||||
Self-explantory. :dd
|
Self-explanatory. :dd
|
||||||
|
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||||||
{Invalid fix box/relax command for a 2d simulation} :dt
|
{Invalid fix box/relax command for a 2d simulation} :dt
|
||||||
|
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@ -7313,7 +7313,7 @@ Self-explanatory. Check the input script or data file. :dd
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|||||||
|
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{LJ6 off not supported in pair_style buck/long/coul/long} :dt
|
{LJ6 off not supported in pair_style buck/long/coul/long} :dt
|
||||||
|
|
||||||
Self-exlanatory. :dd
|
Self-explanatory. :dd
|
||||||
|
|
||||||
{Label wasn't found in input script} :dt
|
{Label wasn't found in input script} :dt
|
||||||
|
|
||||||
@ -7526,7 +7526,7 @@ Self-explanatory. :dd
|
|||||||
|
|
||||||
{Molecule template ID for create_atoms does not exist} :dt
|
{Molecule template ID for create_atoms does not exist} :dt
|
||||||
|
|
||||||
Self-explantory. :dd
|
Self-explanatory. :dd
|
||||||
|
|
||||||
{Molecule template ID for fix deposit does not exist} :dt
|
{Molecule template ID for fix deposit does not exist} :dt
|
||||||
|
|
||||||
@ -7792,7 +7792,7 @@ Self-explanatory. :dd
|
|||||||
|
|
||||||
{Must use variable energy with fix addforce} :dt
|
{Must use variable energy with fix addforce} :dt
|
||||||
|
|
||||||
Must define an energy vartiable when applyting a dynamic
|
Must define an energy variable when applying a dynamic
|
||||||
force during minimization. :dd
|
force during minimization. :dd
|
||||||
|
|
||||||
{Must use variable energy with fix efield} :dt
|
{Must use variable energy with fix efield} :dt
|
||||||
@ -8042,7 +8042,7 @@ Self-explanatory. :dd
|
|||||||
|
|
||||||
{Non digit character between brackets in variable} :dt
|
{Non digit character between brackets in variable} :dt
|
||||||
|
|
||||||
Self-explantory. :dd
|
Self-explanatory. :dd
|
||||||
|
|
||||||
{Non integer # of swaps in temper command} :dt
|
{Non integer # of swaps in temper command} :dt
|
||||||
|
|
||||||
@ -8663,7 +8663,7 @@ not be invoked by bond_style quartic. :dd
|
|||||||
{Pair style does not support compute group/group} :dt
|
{Pair style does not support compute group/group} :dt
|
||||||
|
|
||||||
The pair_style does not have a single() function, so it cannot be
|
The pair_style does not have a single() function, so it cannot be
|
||||||
invokded by the compute group/group command. :dd
|
invoked by the compute group/group command. :dd
|
||||||
|
|
||||||
{Pair style does not support compute pair/local} :dt
|
{Pair style does not support compute pair/local} :dt
|
||||||
|
|
||||||
@ -8948,11 +8948,11 @@ Self-explanatory. :dd
|
|||||||
|
|
||||||
{Pair yukawa/colloid requires atom style sphere} :dt
|
{Pair yukawa/colloid requires atom style sphere} :dt
|
||||||
|
|
||||||
Self-explantory. :dd
|
Self-explanatory. :dd
|
||||||
|
|
||||||
{Pair yukawa/colloid requires atoms with same type have same radius} :dt
|
{Pair yukawa/colloid requires atoms with same type have same radius} :dt
|
||||||
|
|
||||||
Self-explantory. :dd
|
Self-explanatory. :dd
|
||||||
|
|
||||||
{Pair yukawa/colloid/gpu requires atom style sphere} :dt
|
{Pair yukawa/colloid/gpu requires atom style sphere} :dt
|
||||||
|
|
||||||
@ -10025,7 +10025,7 @@ make sense in between runs. :dd
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|||||||
|
|
||||||
{Threshhold for an atom property that isn't allocated} :dt
|
{Threshhold for an atom property that isn't allocated} :dt
|
||||||
|
|
||||||
A dump threshhold has been requested on a quantity that is
|
A dump threshold has been requested on a quantity that is
|
||||||
not defined by the atom style used in this simulation. :dd
|
not defined by the atom style used in this simulation. :dd
|
||||||
|
|
||||||
{Timestep must be >= 0} :dt
|
{Timestep must be >= 0} :dt
|
||||||
@ -10087,7 +10087,7 @@ to a large size. :dd
|
|||||||
{Too many atom triplets for pair bop} :dt
|
{Too many atom triplets for pair bop} :dt
|
||||||
|
|
||||||
The number of three atom groups for angle determinations exceeds the
|
The number of three atom groups for angle determinations exceeds the
|
||||||
expected number. Check your atomic structrure to ensure that it is
|
expected number. Check your atomic structure to ensure that it is
|
||||||
realistic. :dd
|
realistic. :dd
|
||||||
|
|
||||||
{Too many atoms for dump dcd} :dt
|
{Too many atoms for dump dcd} :dt
|
||||||
@ -10155,7 +10155,7 @@ to a large size. :dd
|
|||||||
|
|
||||||
{Too many timesteps} :dt
|
{Too many timesteps} :dt
|
||||||
|
|
||||||
The cummulative timesteps must fit in a 64-bit integer. :dd
|
The cumulative timesteps must fit in a 64-bit integer. :dd
|
||||||
|
|
||||||
{Too many timesteps for NEB} :dt
|
{Too many timesteps for NEB} :dt
|
||||||
|
|
||||||
@ -10796,7 +10796,7 @@ Self-explanatory. :dd
|
|||||||
|
|
||||||
{Variable name for fix deform does not exist} :dt
|
{Variable name for fix deform does not exist} :dt
|
||||||
|
|
||||||
Self-explantory. :dd
|
Self-explanatory. :dd
|
||||||
|
|
||||||
{Variable name for fix efield does not exist} :dt
|
{Variable name for fix efield does not exist} :dt
|
||||||
|
|
||||||
@ -11083,7 +11083,7 @@ for a dihedral) and adding a small amount of stretch. :dd
|
|||||||
|
|
||||||
{Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero} :dt
|
{Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero} :dt
|
||||||
|
|
||||||
Self-explantory. :dd
|
Self-explanatory. :dd
|
||||||
|
|
||||||
{Calling write_dump before a full system init.} :dt
|
{Calling write_dump before a full system init.} :dt
|
||||||
|
|
||||||
@ -11537,7 +11537,7 @@ neigh_modify exclude command. :dd
|
|||||||
|
|
||||||
If a thermo_style command is used after a thermo_modify command, the
|
If a thermo_style command is used after a thermo_modify command, the
|
||||||
settings changed by the thermo_modify command will be reset to their
|
settings changed by the thermo_modify command will be reset to their
|
||||||
default values. This is because the thermo_modify commmand acts on
|
default values. This is because the thermo_modify command acts on
|
||||||
the currently defined thermo style, and a thermo_style command creates
|
the currently defined thermo style, and a thermo_style command creates
|
||||||
a new style. :dd
|
a new style. :dd
|
||||||
|
|
||||||
@ -11886,7 +11886,7 @@ Self-explanatory. :dd
|
|||||||
|
|
||||||
{Using largest cutoff for buck/long/coul/long} :dt
|
{Using largest cutoff for buck/long/coul/long} :dt
|
||||||
|
|
||||||
Self-exlanatory. :dd
|
Self-explanatory. :dd
|
||||||
|
|
||||||
{Using largest cutoff for lj/long/coul/long} :dt
|
{Using largest cutoff for lj/long/coul/long} :dt
|
||||||
|
|
||||||
|
|||||||
@ -618,7 +618,7 @@ any of the parameters above, though it becomes a different model in
|
|||||||
that mode of usage.
|
that mode of usage.
|
||||||
|
|
||||||
The SPC/E (extended) water model is the same, except
|
The SPC/E (extended) water model is the same, except
|
||||||
the partial charge assignemnts change:
|
the partial charge assignments change:
|
||||||
|
|
||||||
O charge = -0.8476
|
O charge = -0.8476
|
||||||
H charge = 0.4238 :all(b),p
|
H charge = 0.4238 :all(b),p
|
||||||
@ -982,10 +982,10 @@ used with non-orthogonal basis vectors to define a lattice that will
|
|||||||
tile a triclinic simulation box via the
|
tile a triclinic simulation box via the
|
||||||
"create_atoms"_create_atoms.html command.
|
"create_atoms"_create_atoms.html command.
|
||||||
|
|
||||||
A second use is to run Parinello-Rahman dyanamics via the "fix
|
A second use is to run Parinello-Rahman dynamics via the "fix
|
||||||
npt"_fix_nh.html command, which will adjust the xy, xz, yz tilt
|
npt"_fix_nh.html command, which will adjust the xy, xz, yz tilt
|
||||||
factors to compensate for off-diagonal components of the pressure
|
factors to compensate for off-diagonal components of the pressure
|
||||||
tensor. The analalog for an "energy minimization"_minimize.html is
|
tensor. The analog for an "energy minimization"_minimize.html is
|
||||||
the "fix box/relax"_fix_box_relax.html command.
|
the "fix box/relax"_fix_box_relax.html command.
|
||||||
|
|
||||||
A third use is to shear a bulk solid to study the response of the
|
A third use is to shear a bulk solid to study the response of the
|
||||||
@ -1392,7 +1392,7 @@ custom"_dump.html command.
|
|||||||
|
|
||||||
There is also a "dump local"_dump.html format where the user specifies
|
There is also a "dump local"_dump.html format where the user specifies
|
||||||
what local values to output. A pre-defined index keyword can be
|
what local values to output. A pre-defined index keyword can be
|
||||||
specified to enumuerate the local values. Two additional kinds of
|
specified to enumerate the local values. Two additional kinds of
|
||||||
keywords can also be specified (c_ID, f_ID), where a
|
keywords can also be specified (c_ID, f_ID), where a
|
||||||
"compute"_compute.html or "fix"_fix.html or "variable"_variable.html
|
"compute"_compute.html or "fix"_fix.html or "variable"_variable.html
|
||||||
provides the values to be output. In each case, the compute or fix
|
provides the values to be output. In each case, the compute or fix
|
||||||
@ -1640,14 +1640,14 @@ nvt/asphere"_fix_nvt_asphere.html thermostat not only translation
|
|||||||
velocities but also rotational velocities for spherical and aspherical
|
velocities but also rotational velocities for spherical and aspherical
|
||||||
particles.
|
particles.
|
||||||
|
|
||||||
DPD thermostatting alters pairwise interactions in a manner analagous
|
DPD thermostatting alters pairwise interactions in a manner analogous
|
||||||
to the per-particle thermostatting of "fix
|
to the per-particle thermostatting of "fix
|
||||||
langevin"_fix_langevin.html.
|
langevin"_fix_langevin.html.
|
||||||
|
|
||||||
Any of the thermostatting fixes can use temperature computes that
|
Any of the thermostatting fixes can use temperature computes that
|
||||||
remove bias which has two effects. First, the current calculated
|
remove bias which has two effects. First, the current calculated
|
||||||
temperature, which is compared to the requested target temperature, is
|
temperature, which is compared to the requested target temperature, is
|
||||||
caluclated with the velocity bias removed. Second, the thermostat
|
calculated with the velocity bias removed. Second, the thermostat
|
||||||
adjusts only the thermal temperature component of the particle's
|
adjusts only the thermal temperature component of the particle's
|
||||||
velocities, which are the velocities with the bias removed. The
|
velocities, which are the velocities with the bias removed. The
|
||||||
removed bias is then added back to the adjusted velocities. See the
|
removed bias is then added back to the adjusted velocities. See the
|
||||||
@ -2013,7 +2013,7 @@ a simple Lennard-Jones fluid model. Also, see "this
|
|||||||
section"_Section_howto.html#howto_21 of the manual for an analogous
|
section"_Section_howto.html#howto_21 of the manual for an analogous
|
||||||
discussion for viscosity.
|
discussion for viscosity.
|
||||||
|
|
||||||
The thermal conducitivity tensor kappa is a measure of the propensity
|
The thermal conductivity tensor kappa is a measure of the propensity
|
||||||
of a material to transmit heat energy in a diffusive manner as given
|
of a material to transmit heat energy in a diffusive manner as given
|
||||||
by Fourier's law
|
by Fourier's law
|
||||||
|
|
||||||
@ -2099,7 +2099,7 @@ and grad(Vstream) is the spatial gradient of the velocity of the fluid
|
|||||||
moving in another direction, normal to the area through which the
|
moving in another direction, normal to the area through which the
|
||||||
momentum flows. Viscosity thus has units of pressure-time.
|
momentum flows. Viscosity thus has units of pressure-time.
|
||||||
|
|
||||||
The first method is to perform a non-equlibrium MD (NEMD) simulation
|
The first method is to perform a non-equilibrium MD (NEMD) simulation
|
||||||
by shearing the simulation box via the "fix deform"_fix_deform.html
|
by shearing the simulation box via the "fix deform"_fix_deform.html
|
||||||
command, and using the "fix nvt/sllod"_fix_nvt_sllod.html command to
|
command, and using the "fix nvt/sllod"_fix_nvt_sllod.html command to
|
||||||
thermostat the fluid via the SLLOD equations of motion.
|
thermostat the fluid via the SLLOD equations of motion.
|
||||||
@ -2125,7 +2125,7 @@ the rNEMD algorithm of Muller-Plathe. Momentum in one dimension is
|
|||||||
swapped between atoms in two different layers of the simulation box in
|
swapped between atoms in two different layers of the simulation box in
|
||||||
a different dimension. This induces a velocity gradient which can be
|
a different dimension. This induces a velocity gradient which can be
|
||||||
monitored with the "fix ave/chunk"_fix_ave_chunk.html command.
|
monitored with the "fix ave/chunk"_fix_ave_chunk.html command.
|
||||||
The fix tallies the cummulative momentum transfer that it performs.
|
The fix tallies the cumulative momentum transfer that it performs.
|
||||||
See the "fix viscosity"_fix_viscosity.html command for details.
|
See the "fix viscosity"_fix_viscosity.html command for details.
|
||||||
|
|
||||||
The fourth method is based on the Green-Kubo (GK) formula which
|
The fourth method is based on the Green-Kubo (GK) formula which
|
||||||
@ -2353,7 +2353,7 @@ largest cluster or fastest diffusing molecule. :l
|
|||||||
|
|
||||||
Example calculations with chunks :h5
|
Example calculations with chunks :h5
|
||||||
|
|
||||||
Here are eaxmples using chunk commands to calculate various
|
Here are examples using chunk commands to calculate various
|
||||||
properties:
|
properties:
|
||||||
|
|
||||||
(1) Average velocity in each of 1000 2d spatial bins:
|
(1) Average velocity in each of 1000 2d spatial bins:
|
||||||
@ -2424,7 +2424,7 @@ which both have their up- and downsides.
|
|||||||
The first approach is to set desired real-space an kspace accuracies
|
The first approach is to set desired real-space an kspace accuracies
|
||||||
via the {kspace_modify force/disp/real} and {kspace_modify
|
via the {kspace_modify force/disp/real} and {kspace_modify
|
||||||
force/disp/kspace} commands. Note that the accuracies have to be
|
force/disp/kspace} commands. Note that the accuracies have to be
|
||||||
specified in force units and are thus dependend on the chosen unit
|
specified in force units and are thus dependent on the chosen unit
|
||||||
settings. For real units, 0.0001 and 0.002 seem to provide reasonable
|
settings. For real units, 0.0001 and 0.002 seem to provide reasonable
|
||||||
accurate and efficient computations for the real-space and kspace
|
accurate and efficient computations for the real-space and kspace
|
||||||
accuracies. 0.002 and 0.05 work well for most systems using lj
|
accuracies. 0.002 and 0.05 work well for most systems using lj
|
||||||
@ -2478,7 +2478,7 @@ arithmetic mixing rule substantially increases the computational cost.
|
|||||||
The computational overhead can be reduced using the {kspace_modify
|
The computational overhead can be reduced using the {kspace_modify
|
||||||
mix/disp geom} and {kspace_modify splittol} commands. The first
|
mix/disp geom} and {kspace_modify splittol} commands. The first
|
||||||
command simply enforces geometric mixing of the dispersion
|
command simply enforces geometric mixing of the dispersion
|
||||||
coeffiecients in kspace computations. This introduces some error in
|
coefficients in kspace computations. This introduces some error in
|
||||||
the computations but will also significantly speed-up the
|
the computations but will also significantly speed-up the
|
||||||
simulations. The second keyword sets the accuracy with which the
|
simulations. The second keyword sets the accuracy with which the
|
||||||
dispersion coefficients are approximated using a matrix factorization
|
dispersion coefficients are approximated using a matrix factorization
|
||||||
@ -2497,7 +2497,7 @@ to specify this command explicitly.
|
|||||||
6.25 Polarizable models :link(howto_25),h4
|
6.25 Polarizable models :link(howto_25),h4
|
||||||
|
|
||||||
In polarizable force fields the charge distributions in molecules and
|
In polarizable force fields the charge distributions in molecules and
|
||||||
materials respond to their electrostatic environements. Polarizable
|
materials respond to their electrostatic environments. Polarizable
|
||||||
systems can be simulated in LAMMPS using three methods:
|
systems can be simulated in LAMMPS using three methods:
|
||||||
|
|
||||||
the fluctuating charge method, implemented in the "QEQ"_fix_qeq.html
|
the fluctuating charge method, implemented in the "QEQ"_fix_qeq.html
|
||||||
@ -2738,7 +2738,7 @@ the core/shell particles, but only assign a center-of-mass velocity to
|
|||||||
the pairs. This can be done by using the {bias} keyword of the
|
the pairs. This can be done by using the {bias} keyword of the
|
||||||
"velocity create"_velocity.html command and assigning the "compute
|
"velocity create"_velocity.html command and assigning the "compute
|
||||||
temp/cs"_compute_temp_cs.html command to the {temp} keyword of the
|
temp/cs"_compute_temp_cs.html command to the {temp} keyword of the
|
||||||
"velocity"_velocity.html commmand, e.g.
|
"velocity"_velocity.html command, e.g.
|
||||||
|
|
||||||
velocity all create 1427 134 bias yes temp CSequ
|
velocity all create 1427 134 bias yes temp CSequ
|
||||||
velocity all scale 1427 temp CSequ :pre
|
velocity all scale 1427 temp CSequ :pre
|
||||||
|
|||||||
@ -159,17 +159,17 @@ pack_comm_vel: add velocity info to communication buffer (required)
|
|||||||
pack_comm_hybrid: store extra info unique to this atom style (optional)
|
pack_comm_hybrid: store extra info unique to this atom style (optional)
|
||||||
unpack_comm: retrieve an atom's info from the buffer (required)
|
unpack_comm: retrieve an atom's info from the buffer (required)
|
||||||
unpack_comm_vel: also retrieve velocity info (required)
|
unpack_comm_vel: also retrieve velocity info (required)
|
||||||
unpack_comm_hybrid: retreive extra info unique to this atom style (optional)
|
unpack_comm_hybrid: retrieve extra info unique to this atom style (optional)
|
||||||
pack_reverse: store an atom's info in a buffer communicating partial forces (required)
|
pack_reverse: store an atom's info in a buffer communicating partial forces (required)
|
||||||
pack_reverse_hybrid: store extra info unique to this atom style (optional)
|
pack_reverse_hybrid: store extra info unique to this atom style (optional)
|
||||||
unpack_reverse: retrieve an atom's info from the buffer (required)
|
unpack_reverse: retrieve an atom's info from the buffer (required)
|
||||||
unpack_reverse_hybrid: retreive extra info unique to this atom style (optional)
|
unpack_reverse_hybrid: retrieve extra info unique to this atom style (optional)
|
||||||
pack_border: store an atom's info in a buffer communicated on neighbor re-builds (required)
|
pack_border: store an atom's info in a buffer communicated on neighbor re-builds (required)
|
||||||
pack_border_vel: add velocity info to buffer (required)
|
pack_border_vel: add velocity info to buffer (required)
|
||||||
pack_border_hybrid: store extra info unique to this atom style (optional)
|
pack_border_hybrid: store extra info unique to this atom style (optional)
|
||||||
unpack_border: retrieve an atom's info from the buffer (required)
|
unpack_border: retrieve an atom's info from the buffer (required)
|
||||||
unpack_border_vel: also retrieve velocity info (required)
|
unpack_border_vel: also retrieve velocity info (required)
|
||||||
unpack_border_hybrid: retreive extra info unique to this atom style (optional)
|
unpack_border_hybrid: retrieve extra info unique to this atom style (optional)
|
||||||
pack_exchange: store all an atom's info to migrate to another processor (required)
|
pack_exchange: store all an atom's info to migrate to another processor (required)
|
||||||
unpack_exchange: retrieve an atom's info from the buffer (required)
|
unpack_exchange: retrieve an atom's info from the buffer (required)
|
||||||
size_restart: number of restart quantities associated with proc's atoms (required)
|
size_restart: number of restart quantities associated with proc's atoms (required)
|
||||||
@ -517,7 +517,7 @@ class. See region.h for details.
|
|||||||
inside: determine whether a point is in the region
|
inside: determine whether a point is in the region
|
||||||
surface_interior: determine if a point is within a cutoff distance inside of surc
|
surface_interior: determine if a point is within a cutoff distance inside of surc
|
||||||
surface_exterior: determine if a point is within a cutoff distance outside of surf
|
surface_exterior: determine if a point is within a cutoff distance outside of surf
|
||||||
shape_update : change region shape if set by time-depedent variable :tb(s=:)
|
shape_update : change region shape if set by time-dependent variable :tb(s=:)
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
@ -601,16 +601,16 @@ Adding keywords for the "thermo_style custom"_thermo_style.html command
|
|||||||
"here"_Section_modify.html#mod_13 on this page.
|
"here"_Section_modify.html#mod_13 on this page.
|
||||||
|
|
||||||
Adding a new math function of one or two arguments can be done by
|
Adding a new math function of one or two arguments can be done by
|
||||||
editing one section of the Variable::evaulate() method. Search for
|
editing one section of the Variable::evaluate() method. Search for
|
||||||
the word "customize" to find the appropriate location.
|
the word "customize" to find the appropriate location.
|
||||||
|
|
||||||
Adding a new group function can be done by editing one section of the
|
Adding a new group function can be done by editing one section of the
|
||||||
Variable::evaulate() method. Search for the word "customize" to find
|
Variable::evaluate() method. Search for the word "customize" to find
|
||||||
the appropriate location. You may need to add a new method to the
|
the appropriate location. You may need to add a new method to the
|
||||||
Group class as well (see the group.cpp file).
|
Group class as well (see the group.cpp file).
|
||||||
|
|
||||||
Accessing a new atom-based vector can be done by editing one section
|
Accessing a new atom-based vector can be done by editing one section
|
||||||
of the Variable::evaulate() method. Search for the word "customize"
|
of the Variable::evaluate() method. Search for the word "customize"
|
||||||
to find the appropriate location.
|
to find the appropriate location.
|
||||||
|
|
||||||
Adding new "compute styles"_compute.html (whose calculated values can
|
Adding new "compute styles"_compute.html (whose calculated values can
|
||||||
@ -740,7 +740,7 @@ entry to add to the USER-MISC/README file in that dir, along with the
|
|||||||
contribute several individual features. :l
|
contribute several individual features. :l
|
||||||
|
|
||||||
If you want your contribution to be added as a user-contribution and
|
If you want your contribution to be added as a user-contribution and
|
||||||
it is several related featues, it is probably best to make it a user
|
it is several related features, it is probably best to make it a user
|
||||||
package directory with a name like USER-FOO. In addition to your new
|
package directory with a name like USER-FOO. In addition to your new
|
||||||
files, the directory should contain a README text file. The README
|
files, the directory should contain a README text file. The README
|
||||||
should contain your name and contact information and a brief
|
should contain your name and contact information and a brief
|
||||||
|
|||||||
@ -462,7 +462,7 @@ options you are optimizing for: CPU acceleration via OpenMP, GPU
|
|||||||
acceleration, or Intel Xeon Phi. (You can build multiple times to
|
acceleration, or Intel Xeon Phi. (You can build multiple times to
|
||||||
create LAMMPS executables for different hardware.) It also requires a
|
create LAMMPS executables for different hardware.) It also requires a
|
||||||
C++11 compatible compiler. For GPUs, the NVIDIA "nvcc" compiler is
|
C++11 compatible compiler. For GPUs, the NVIDIA "nvcc" compiler is
|
||||||
used, and an appopriate KOKKOS_ARCH setting should be made in your
|
used, and an appropriate KOKKOS_ARCH setting should be made in your
|
||||||
Makefile.machine for your GPU hardware and NVIDIA software.
|
Makefile.machine for your GPU hardware and NVIDIA software.
|
||||||
|
|
||||||
The simplest way to do this is to use Makefile.kokkos_cuda or
|
The simplest way to do this is to use Makefile.kokkos_cuda or
|
||||||
@ -1848,7 +1848,7 @@ See this doc page to get started:
|
|||||||
|
|
||||||
The persons who created the USER-SMTBQ package are Nicolas Salles,
|
The persons who created the USER-SMTBQ package are Nicolas Salles,
|
||||||
Emile Maras, Olivier Politano, Robert Tetot, who can be contacted at
|
Emile Maras, Olivier Politano, Robert Tetot, who can be contacted at
|
||||||
these email addreses: lammps@u-bourgogne.fr, nsalles@laas.fr. Contact
|
these email addresses: lammps@u-bourgogne.fr, nsalles@laas.fr. Contact
|
||||||
them directly if you have any questions.
|
them directly if you have any questions.
|
||||||
|
|
||||||
Examples: examples/USER/smtbq
|
Examples: examples/USER/smtbq
|
||||||
|
|||||||
@ -662,7 +662,7 @@ or integers (int **) is returned. You need to specify the appropriate
|
|||||||
data type via the type argument.
|
data type via the type argument.
|
||||||
|
|
||||||
For extract_compute() and extract_fix(), the global, per-atom, or
|
For extract_compute() and extract_fix(), the global, per-atom, or
|
||||||
local data calulated by the compute or fix can be accessed. What is
|
local data calculated by the compute or fix can be accessed. What is
|
||||||
returned depends on whether the compute or fix calculates a scalar or
|
returned depends on whether the compute or fix calculates a scalar or
|
||||||
vector or array. For a scalar, a single double value is returned. If
|
vector or array. For a scalar, a single double value is returned. If
|
||||||
the compute or fix calculates a vector or array, a pointer to the
|
the compute or fix calculates a vector or array, a pointer to the
|
||||||
|
|||||||
@ -362,7 +362,7 @@ installed on your platform. If MPI is installed on your system in the
|
|||||||
usual place (under /usr/local), you also may not need to specify these
|
usual place (under /usr/local), you also may not need to specify these
|
||||||
3 variables, assuming /usr/local is in your path. On some large
|
3 variables, assuming /usr/local is in your path. On some large
|
||||||
parallel machines which use "modules" for their compile/link
|
parallel machines which use "modules" for their compile/link
|
||||||
environements, you may simply need to include the correct module in
|
environments, you may simply need to include the correct module in
|
||||||
your build environment, before building LAMMPS. Or the parallel
|
your build environment, before building LAMMPS. Or the parallel
|
||||||
machine may have a vendor-provided MPI which the compiler has no
|
machine may have a vendor-provided MPI which the compiler has no
|
||||||
trouble finding.
|
trouble finding.
|
||||||
@ -430,7 +430,7 @@ use the KISS library described above.
|
|||||||
You may also need to set the FFT_INC, FFT_PATH, and FFT_LIB variables,
|
You may also need to set the FFT_INC, FFT_PATH, and FFT_LIB variables,
|
||||||
so the compiler and linker can find the needed FFT header and library
|
so the compiler and linker can find the needed FFT header and library
|
||||||
files. Note that on some large parallel machines which use "modules"
|
files. Note that on some large parallel machines which use "modules"
|
||||||
for their compile/link environements, you may simply need to include
|
for their compile/link environments, you may simply need to include
|
||||||
the correct module in your build environment. Or the parallel machine
|
the correct module in your build environment. Or the parallel machine
|
||||||
may have a vendor-provided FFT library which the compiler has no
|
may have a vendor-provided FFT library which the compiler has no
|
||||||
trouble finding.
|
trouble finding.
|
||||||
@ -450,7 +450,7 @@ you must also manually specify the correct library, namely -lsfftw or
|
|||||||
|
|
||||||
The FFT_INC variable also allows for a -DFFT_SINGLE setting that will
|
The FFT_INC variable also allows for a -DFFT_SINGLE setting that will
|
||||||
use single-precision FFTs with PPPM, which can speed-up long-range
|
use single-precision FFTs with PPPM, which can speed-up long-range
|
||||||
calulations, particularly in parallel or on GPUs. Fourier transform
|
calculations, particularly in parallel or on GPUs. Fourier transform
|
||||||
and related PPPM operations are somewhat insensitive to floating point
|
and related PPPM operations are somewhat insensitive to floating point
|
||||||
truncation errors and thus do not always need to be performed in
|
truncation errors and thus do not always need to be performed in
|
||||||
double precision. Using the -DFFT_SINGLE setting trades off a little
|
double precision. Using the -DFFT_SINGLE setting trades off a little
|
||||||
@ -1008,7 +1008,7 @@ Instead, it creates src/MAKE/MINE/Makefile.auto, which you can save or
|
|||||||
rename if desired. Likewise it creates an executable named
|
rename if desired. Likewise it creates an executable named
|
||||||
src/lmp_auto, which you can rename using the -o switch if desired.
|
src/lmp_auto, which you can rename using the -o switch if desired.
|
||||||
|
|
||||||
The most recently executed Make.py commmand is saved in
|
The most recently executed Make.py command is saved in
|
||||||
src/Make.py.last. You can use the "-r" switch (for redo) to re-invoke
|
src/Make.py.last. You can use the "-r" switch (for redo) to re-invoke
|
||||||
the last command, or you can save a sequence of one or more Make.py
|
the last command, or you can save a sequence of one or more Make.py
|
||||||
commands to a file and invoke the file of commands using "-r". You
|
commands to a file and invoke the file of commands using "-r". You
|
||||||
@ -1064,7 +1064,7 @@ src/MAKE/Makefile.foo and perform the build in the directory
|
|||||||
Obj_shared_foo. This is so that each file can be compiled with the
|
Obj_shared_foo. This is so that each file can be compiled with the
|
||||||
-fPIC flag which is required for inclusion in a shared library. The
|
-fPIC flag which is required for inclusion in a shared library. The
|
||||||
build will create the file liblammps_foo.so which another application
|
build will create the file liblammps_foo.so which another application
|
||||||
can link to dyamically. It will also create a soft link liblammps.so,
|
can link to dynamically. It will also create a soft link liblammps.so,
|
||||||
which will point to the most recently built shared library. This is
|
which will point to the most recently built shared library. This is
|
||||||
the file the Python wrapper loads by default.
|
the file the Python wrapper loads by default.
|
||||||
|
|
||||||
|
|||||||
@ -471,7 +471,7 @@ These tools were written by Aidan Thompson at Sandia.
|
|||||||
restart2data tool :h4,link(restart)
|
restart2data tool :h4,link(restart)
|
||||||
|
|
||||||
NOTE: This tool is now obsolete and is not included in the current
|
NOTE: This tool is now obsolete and is not included in the current
|
||||||
LAMMPS distribution. This is becaues there is now a
|
LAMMPS distribution. This is because there is now a
|
||||||
"write_data"_write_data.html command, which can create a data file
|
"write_data"_write_data.html command, which can create a data file
|
||||||
from within an input script. Running LAMMPS with the "-r"
|
from within an input script. Running LAMMPS with the "-r"
|
||||||
"command-line switch"_Section_start.html#start_7 as follows:
|
"command-line switch"_Section_start.html#start_7 as follows:
|
||||||
|
|||||||
@ -428,7 +428,7 @@ to the card. This allows for overlap of MPI communication of forces
|
|||||||
with computation on the coprocessor when the "newton"_newton.html
|
with computation on the coprocessor when the "newton"_newton.html
|
||||||
setting is "on". The default is dependent on the style being used,
|
setting is "on". The default is dependent on the style being used,
|
||||||
however, better performance may be achieved by setting this option
|
however, better performance may be achieved by setting this option
|
||||||
explictly.
|
explicitly.
|
||||||
|
|
||||||
When using offload with CPU Hyper-Threading disabled, it may help
|
When using offload with CPU Hyper-Threading disabled, it may help
|
||||||
performance to use fewer MPI tasks and OpenMP threads than available
|
performance to use fewer MPI tasks and OpenMP threads than available
|
||||||
|
|||||||
@ -234,7 +234,7 @@ provides alternative methods via environment variables for binding
|
|||||||
threads to hardware cores. More info on binding threads to cores is
|
threads to hardware cores. More info on binding threads to cores is
|
||||||
given in "Section 5.3"_Section_accelerate.html#acc_3.
|
given in "Section 5.3"_Section_accelerate.html#acc_3.
|
||||||
|
|
||||||
KOKKOS_ARCH=KNC enables compiler switches needed when compling for an
|
KOKKOS_ARCH=KNC enables compiler switches needed when compiling for an
|
||||||
Intel Phi processor.
|
Intel Phi processor.
|
||||||
|
|
||||||
KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism
|
KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism
|
||||||
@ -272,7 +272,7 @@ coprocessor support you need to insure there are one or more MPI tasks
|
|||||||
per coprocessor, and choose the number of coprocessor threads to use
|
per coprocessor, and choose the number of coprocessor threads to use
|
||||||
per MPI task (via the "-k" command-line switch discussed below). The
|
per MPI task (via the "-k" command-line switch discussed below). The
|
||||||
product of MPI tasks * coprocessor threads/task should not exceed the
|
product of MPI tasks * coprocessor threads/task should not exceed the
|
||||||
maximum number of threads the coproprocessor is designed to run,
|
maximum number of threads the coprocessor is designed to run,
|
||||||
otherwise performance will suffer. This value is 240 for current
|
otherwise performance will suffer. This value is 240 for current
|
||||||
generation Xeon Phi(TM) chips, which is 60 physical cores * 4
|
generation Xeon Phi(TM) chips, which is 60 physical cores * 4
|
||||||
threads/core. Note that with the KOKKOS package you do not need to
|
threads/core. Note that with the KOKKOS package you do not need to
|
||||||
@ -333,7 +333,7 @@ device=CUDA are the same.
|
|||||||
|
|
||||||
You must still use the "-k on" "command-line
|
You must still use the "-k on" "command-line
|
||||||
switch"_Section_start.html#start_7 to enable the KOKKOS package, and
|
switch"_Section_start.html#start_7 to enable the KOKKOS package, and
|
||||||
specify its additional arguments for hardware options appopriate to
|
specify its additional arguments for hardware options appropriate to
|
||||||
your system, as documented above.
|
your system, as documented above.
|
||||||
|
|
||||||
Use the "suffix kk"_suffix.html command, or you can explicitly add a
|
Use the "suffix kk"_suffix.html command, or you can explicitly add a
|
||||||
|
|||||||
@ -115,7 +115,7 @@ particle.
|
|||||||
For the {ellipsoid} style, the particles are ellipsoids and each
|
For the {ellipsoid} style, the particles are ellipsoids and each
|
||||||
stores a flag which indicates whether it is a finite-size ellipsoid or
|
stores a flag which indicates whether it is a finite-size ellipsoid or
|
||||||
a point particle. If it is an ellipsoid, it also stores a shape
|
a point particle. If it is an ellipsoid, it also stores a shape
|
||||||
vector with the 3 diamters of the ellipsoid and a quaternion 4-vector
|
vector with the 3 diameters of the ellipsoid and a quaternion 4-vector
|
||||||
with its orientation.
|
with its orientation.
|
||||||
|
|
||||||
For the {dipole} style, a point dipole is defined for each point
|
For the {dipole} style, a point dipole is defined for each point
|
||||||
@ -195,7 +195,7 @@ the {bstyle} argument. Body particles can represent complex entities,
|
|||||||
such as surface meshes of discrete points, collections of
|
such as surface meshes of discrete points, collections of
|
||||||
sub-particles, deformable objects, etc.
|
sub-particles, deformable objects, etc.
|
||||||
|
|
||||||
The "body"_body.html doc page descibes the body styles LAMMPS
|
The "body"_body.html doc page describes the body styles LAMMPS
|
||||||
currently supports, and provides more details as to the kind of body
|
currently supports, and provides more details as to the kind of body
|
||||||
particles they represent. For all styles, each body particle stores
|
particles they represent. For all styles, each body particle stores
|
||||||
moments of inertia and a quaternion 4-vector, so that its orientation
|
moments of inertia and a quaternion 4-vector, so that its orientation
|
||||||
@ -280,7 +280,7 @@ The {dpd} style is part of the USER-DPD package for dissipative
|
|||||||
particle dynamics (DPD).
|
particle dynamics (DPD).
|
||||||
|
|
||||||
The {meso} style is part of the USER-SPH package for smoothed particle
|
The {meso} style is part of the USER-SPH package for smoothed particle
|
||||||
hydrodyanmics (SPH). See "this PDF
|
hydrodynamics (SPH). See "this PDF
|
||||||
guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in LAMMPS.
|
guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in LAMMPS.
|
||||||
|
|
||||||
The {wavepacket} style is part of the USER-AWPMD package for the
|
The {wavepacket} style is part of the USER-AWPMD package for the
|
||||||
|
|||||||
@ -12,7 +12,7 @@ balance command :h3
|
|||||||
|
|
||||||
balance thresh style args ... keyword args ... :pre
|
balance thresh style args ... keyword args ... :pre
|
||||||
|
|
||||||
thresh = imbalance threshhold that must be exceeded to perform a re-balance :ulb,l
|
thresh = imbalance threshold that must be exceeded to perform a re-balance :ulb,l
|
||||||
one style/arg pair can be used (or multiple for {x},{y},{z}) :l
|
one style/arg pair can be used (or multiple for {x},{y},{z}) :l
|
||||||
style = {x} or {y} or {z} or {shift} or {rcb} :l
|
style = {x} or {y} or {z} or {shift} or {rcb} :l
|
||||||
{x} args = {uniform} or Px-1 numbers between 0 and 1
|
{x} args = {uniform} or Px-1 numbers between 0 and 1
|
||||||
@ -30,7 +30,7 @@ style = {x} or {y} or {z} or {shift} or {rcb} :l
|
|||||||
{shift} args = dimstr Niter stopthresh
|
{shift} args = dimstr Niter stopthresh
|
||||||
dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
|
dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
|
||||||
Niter = # of times to iterate within each dimension of dimstr sequence
|
Niter = # of times to iterate within each dimension of dimstr sequence
|
||||||
stopthresh = stop balancing when this imbalance threshhold is reached
|
stopthresh = stop balancing when this imbalance threshold is reached
|
||||||
{rcb} args = none :pre
|
{rcb} args = none :pre
|
||||||
zero or more keyword/arg pairs may be appended :l
|
zero or more keyword/arg pairs may be appended :l
|
||||||
keyword = {weight} or {out} :l
|
keyword = {weight} or {out} :l
|
||||||
@ -91,7 +91,7 @@ The balancing can be performed with or without per-particle weighting.
|
|||||||
With no weighting, the balancing attempts to assign an equal number of
|
With no weighting, the balancing attempts to assign an equal number of
|
||||||
particles to each processor. With weighting, the balancing attempts
|
particles to each processor. With weighting, the balancing attempts
|
||||||
to assign an equal aggregate computational weight to each processor,
|
to assign an equal aggregate computational weight to each processor,
|
||||||
which typically inducces a diffrent number of atoms assigned to each
|
which typically inducces a different number of atoms assigned to each
|
||||||
processor. Details on the various weighting options and examples for
|
processor. Details on the various weighting options and examples for
|
||||||
how they can be used are "given below"_#weighted_balance.
|
how they can be used are "given below"_#weighted_balance.
|
||||||
|
|
||||||
|
|||||||
@ -289,7 +289,7 @@ the create_box command is encountered in the input script.
|
|||||||
The {remap} keyword remaps atom coordinates from the last saved box
|
The {remap} keyword remaps atom coordinates from the last saved box
|
||||||
size/shape to the current box state. For example, if you stretch the
|
size/shape to the current box state. For example, if you stretch the
|
||||||
box in the x dimension or tilt it in the xy plane via the {x} and {xy}
|
box in the x dimension or tilt it in the xy plane via the {x} and {xy}
|
||||||
keywords, then the {remap} commmand will dilate or tilt the atoms to
|
keywords, then the {remap} command will dilate or tilt the atoms to
|
||||||
conform to the new box size/shape, as if the atoms moved with the box
|
conform to the new box size/shape, as if the atoms moved with the box
|
||||||
as it deformed.
|
as it deformed.
|
||||||
|
|
||||||
|
|||||||
@ -235,7 +235,7 @@ section of "this page"_Section_commands.html#cmd_5.
|
|||||||
"temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
|
"temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
|
||||||
"temp/region"_compute_temp_region.html - temperature of a region of atoms
|
"temp/region"_compute_temp_region.html - temperature of a region of atoms
|
||||||
"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
|
"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
|
||||||
"ti"_compute_ti.html - thermodyanmic integration free energy values
|
"ti"_compute_ti.html - thermodynamic integration free energy values
|
||||||
"torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
|
"torque/chunk"_compute_torque_chunk.html - torque applied on each chunk
|
||||||
"vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms
|
"vacf"_compute_vacf.html - velocity-autocorrelation function of group of atoms
|
||||||
"vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
|
"vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk
|
||||||
|
|||||||
@ -18,8 +18,8 @@ lattice = {fcc} or {bcc} or N = # of neighbors per atom to include :l
|
|||||||
zero or more keyword/value pairs may be appended :l
|
zero or more keyword/value pairs may be appended :l
|
||||||
keyword = {axes} :l
|
keyword = {axes} :l
|
||||||
{axes} value = {no} or {yes}
|
{axes} value = {no} or {yes}
|
||||||
{no} = do not calulate 3 symmetry axes
|
{no} = do not calculate 3 symmetry axes
|
||||||
{yes} = calulate 3 symmetry axes :pre
|
{yes} = calculate 3 symmetry axes :pre
|
||||||
:ule
|
:ule
|
||||||
|
|
||||||
[Examples:]
|
[Examples:]
|
||||||
@ -108,7 +108,7 @@ symmetry axis, followed by the second, and third symmetry axes in
|
|||||||
columns 5-7 and 8-10.
|
columns 5-7 and 8-10.
|
||||||
|
|
||||||
The centrosymmetry values are unitless values >= 0.0. Their magnitude
|
The centrosymmetry values are unitless values >= 0.0. Their magnitude
|
||||||
depends on the lattice style due to the number of contibuting neighbor
|
depends on the lattice style due to the number of contributing neighbor
|
||||||
pairs in the summation in the formula above. And it depends on the
|
pairs in the summation in the formula above. And it depends on the
|
||||||
local defects surrounding the central atom, as described above. For
|
local defects surrounding the central atom, as described above. For
|
||||||
the {axes yes} case, the vector components are also unitless, since
|
the {axes yes} case, the vector components are also unitless, since
|
||||||
|
|||||||
@ -459,7 +459,7 @@ The original chunk IDs (before renumbering) can be accessed by the
|
|||||||
which outputs the original IDs as one of the columns in its global
|
which outputs the original IDs as one of the columns in its global
|
||||||
output array. For example, using the "compute cluster/atom" command
|
output array. For example, using the "compute cluster/atom" command
|
||||||
discussed above, the original 5 unique chunk IDs might be atom IDs
|
discussed above, the original 5 unique chunk IDs might be atom IDs
|
||||||
(27,4982,58374,857838,1000000). After compresion, these will be
|
(27,4982,58374,857838,1000000). After compression, these will be
|
||||||
renumbered to (1,2,3,4,5). The original values (27,...,1000000) can
|
renumbered to (1,2,3,4,5). The original values (27,...,1000000) can
|
||||||
be output to a file by the "fix ave/chunk"_fix_ave_chunk.html command,
|
be output to a file by the "fix ave/chunk"_fix_ave_chunk.html command,
|
||||||
or by using the "fix ave/time"_fix_ave_time.html command in
|
or by using the "fix ave/time"_fix_ave_time.html command in
|
||||||
@ -538,7 +538,7 @@ is set to {yes}, an out-of-domain atom will have its chunk ID set to
|
|||||||
to the first or last bin in both the radial and axis dimensions. If
|
to the first or last bin in both the radial and axis dimensions. If
|
||||||
{discard} is set to {mixed}, which is the default, the radial
|
{discard} is set to {mixed}, which is the default, the radial
|
||||||
dimension is treated the same as for {discard} = no. But for the axis
|
dimension is treated the same as for {discard} = no. But for the axis
|
||||||
dimensinon, it will only have its chunk ID set to the first or last
|
dimension, it will only have its chunk ID set to the first or last
|
||||||
bin if bins extend to the simulation box boundary in the axis
|
bin if bins extend to the simulation box boundary in the axis
|
||||||
dimension. This is the case if the {bound} keyword settings are
|
dimension. This is the case if the {bound} keyword settings are
|
||||||
{lower} and {upper}, which is the default. If the {bound} keyword
|
{lower} and {upper}, which is the default. If the {bound} keyword
|
||||||
|
|||||||
@ -70,7 +70,7 @@ The ID of the previously specified "compute
|
|||||||
orientorder/atom"_compute_orientorder/atom command is specified as
|
orientorder/atom"_compute_orientorder/atom command is specified as
|
||||||
{orientorderID}. The compute must invoke its {components} option to
|
{orientorderID}. The compute must invoke its {components} option to
|
||||||
calculate components of the {Ybar_lm} vector for each atoms, as
|
calculate components of the {Ybar_lm} vector for each atoms, as
|
||||||
described in its documenation. Note that orientorder/atom compute
|
described in its documentation. Note that orientorder/atom compute
|
||||||
defines its own criteria for identifying neighboring atoms. If the
|
defines its own criteria for identifying neighboring atoms. If the
|
||||||
scalar product ({Ybar_lm(i)},{Ybar_lm(j)}), calculated by the
|
scalar product ({Ybar_lm(i)},{Ybar_lm(j)}), calculated by the
|
||||||
orientorder/atom compute is larger than the specified {threshold},
|
orientorder/atom compute is larger than the specified {threshold},
|
||||||
|
|||||||
@ -14,7 +14,7 @@ compute ID group-ID event/displace threshold :pre
|
|||||||
|
|
||||||
ID, group-ID are documented in "compute"_compute.html command
|
ID, group-ID are documented in "compute"_compute.html command
|
||||||
event/displace = style name of this compute command
|
event/displace = style name of this compute command
|
||||||
threshold = minimum distance anyparticle must move to trigger an event (distance units) :ul
|
threshold = minimum distance any particle must move to trigger an event (distance units) :ul
|
||||||
|
|
||||||
[Examples:]
|
[Examples:]
|
||||||
|
|
||||||
|
|||||||
@ -55,7 +55,7 @@ M is the actual length of the input vector, then an output value of
|
|||||||
0.0 is assigned to the atom.
|
0.0 is assigned to the atom.
|
||||||
|
|
||||||
An example of how this command is useful, is in the context of
|
An example of how this command is useful, is in the context of
|
||||||
"chunks" which are static or dyanmic subsets of atoms. The "compute
|
"chunks" which are static or dynamic subsets of atoms. The "compute
|
||||||
chunk/atom"_compute_chunk_atom.html command assigns unique chunk IDs
|
chunk/atom"_compute_chunk_atom.html command assigns unique chunk IDs
|
||||||
to each atom. It's output can be used as the {index} parameter for
|
to each atom. It's output can be used as the {index} parameter for
|
||||||
this command. Various other computes with "chunk" in their style
|
this command. Various other computes with "chunk" in their style
|
||||||
@ -192,7 +192,7 @@ reference thermodynamic keywords and various other attributes of
|
|||||||
atoms, or invoke other computes, fixes, or variables when they are
|
atoms, or invoke other computes, fixes, or variables when they are
|
||||||
evaluated, so this is a very general means of generating a vector of
|
evaluated, so this is a very general means of generating a vector of
|
||||||
global quantities which the {index} parameter will reference for
|
global quantities which the {index} parameter will reference for
|
||||||
assignement of global values to atoms.
|
assignment of global values to atoms.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
@ -207,7 +207,7 @@ See "Section 6.15"_Section_howto.html#howto_15 for an overview of
|
|||||||
LAMMPS output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-atom vector or array values will be in whatever units the
|
The per-atom vector or array values will be in whatever units the
|
||||||
corresponsing input values are in.
|
corresponding input values are in.
|
||||||
|
|
||||||
[Restrictions:] none
|
[Restrictions:] none
|
||||||
|
|
||||||
|
|||||||
@ -38,7 +38,7 @@ subtracted to a group of atoms.
|
|||||||
The compute takes three arguments which are IDs of other
|
The compute takes three arguments which are IDs of other
|
||||||
"computes"_compute.html. One calculates per-atom kinetic energy
|
"computes"_compute.html. One calculates per-atom kinetic energy
|
||||||
({ke-ID}), one calculates per-atom potential energy ({pe-ID)}, and the
|
({ke-ID}), one calculates per-atom potential energy ({pe-ID)}, and the
|
||||||
third calcualtes per-atom stress ({stress-ID}).
|
third calculates per-atom stress ({stress-ID}).
|
||||||
|
|
||||||
NOTE: These other computes should provide values for all the atoms in
|
NOTE: These other computes should provide values for all the atoms in
|
||||||
the group this compute specifies. That means the other computes could
|
the group this compute specifies. That means the other computes could
|
||||||
@ -83,7 +83,7 @@ The heat flux can be output every so many timesteps (e.g. via the
|
|||||||
post-processing operation, an autocorrelation can be performed, its
|
post-processing operation, an autocorrelation can be performed, its
|
||||||
integral estimated, and the Green-Kubo formula above evaluated.
|
integral estimated, and the Green-Kubo formula above evaluated.
|
||||||
|
|
||||||
The "fix ave/correlate"_fix_ave_correlate.html command can calclate
|
The "fix ave/correlate"_fix_ave_correlate.html command can calculate
|
||||||
the autocorrelation. The trap() function in the
|
the autocorrelation. The trap() function in the
|
||||||
"variable"_variable.html command can calculate the integral.
|
"variable"_variable.html command can calculate the integral.
|
||||||
|
|
||||||
|
|||||||
@ -35,7 +35,7 @@ chunk/atom"_compute_chunk_atom.html doc page and "Section
|
|||||||
defined and examples of how they can be used to measure properties of
|
defined and examples of how they can be used to measure properties of
|
||||||
a system.
|
a system.
|
||||||
|
|
||||||
This compute calculates the 6 components of the symmetric intertia
|
This compute calculates the 6 components of the symmetric inertia
|
||||||
tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz. The
|
tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz. The
|
||||||
calculation includes all effects due to atoms passing thru periodic
|
calculation includes all effects due to atoms passing thru periodic
|
||||||
boundaries.
|
boundaries.
|
||||||
|
|||||||
@ -48,7 +48,7 @@ others.
|
|||||||
|
|
||||||
If the {com} option is set to {yes} then the effect of any drift in
|
If the {com} option is set to {yes} then the effect of any drift in
|
||||||
the center-of-mass of the group of atoms is subtracted out before the
|
the center-of-mass of the group of atoms is subtracted out before the
|
||||||
displacment of each atom is calcluated.
|
displacment of each atom is calculated.
|
||||||
|
|
||||||
See the "compute msd"_compute_msd.html doc page for further important
|
See the "compute msd"_compute_msd.html doc page for further important
|
||||||
NOTEs, which also apply to this compute.
|
NOTEs, which also apply to this compute.
|
||||||
|
|||||||
@ -52,7 +52,7 @@ corrections, even if they are enabled via the
|
|||||||
|
|
||||||
Some pair styles tally additional quantities, e.g. a breakdown of
|
Some pair styles tally additional quantities, e.g. a breakdown of
|
||||||
potential energy into a dozen or so components is tallied by the
|
potential energy into a dozen or so components is tallied by the
|
||||||
"pair_style reax"_pair_reax.html commmand. These values (1 or more)
|
"pair_style reax"_pair_reax.html command. These values (1 or more)
|
||||||
are stored as a global vector by this compute. See the doc page for
|
are stored as a global vector by this compute. See the doc page for
|
||||||
"individual pair styles"_pair_style.html for info on these values.
|
"individual pair styles"_pair_style.html for info on these values.
|
||||||
|
|
||||||
|
|||||||
@ -47,7 +47,7 @@ force cutoff distance for that interaction, as defined by the
|
|||||||
"pair_style"_pair_style.html and "pair_coeff"_pair_coeff.html
|
"pair_style"_pair_style.html and "pair_coeff"_pair_coeff.html
|
||||||
commands.
|
commands.
|
||||||
|
|
||||||
The value {dist} is the distance bewteen the pair of atoms.
|
The value {dist} is the distance between the pair of atoms.
|
||||||
|
|
||||||
The value {eng} is the interaction energy for the pair of atoms.
|
The value {eng} is the interaction energy for the pair of atoms.
|
||||||
|
|
||||||
|
|||||||
@ -51,7 +51,7 @@ these terms is included in the pair energy, not the dihedral energy.
|
|||||||
The KSpace contribution is calculated using the method in
|
The KSpace contribution is calculated using the method in
|
||||||
"(Heyes)"_#Heyes for the Ewald method and a related method for PPPM,
|
"(Heyes)"_#Heyes for the Ewald method and a related method for PPPM,
|
||||||
as specified by the "kspace_style pppm"_kspace_style.html command.
|
as specified by the "kspace_style pppm"_kspace_style.html command.
|
||||||
For PPPM, the calcluation requires 1 extra FFT each timestep that
|
For PPPM, the calculation requires 1 extra FFT each timestep that
|
||||||
per-atom energy is calculated. This "document"_PDF/kspace.pdf
|
per-atom energy is calculated. This "document"_PDF/kspace.pdf
|
||||||
describes how the long-range per-atom energy calculation is performed.
|
describes how the long-range per-atom energy calculation is performed.
|
||||||
|
|
||||||
|
|||||||
@ -89,7 +89,7 @@ commands"_compute.html to determine which ones include a bias.
|
|||||||
|
|
||||||
Also note that the N in the first formula above is really
|
Also note that the N in the first formula above is really
|
||||||
degrees-of-freedom divided by d = dimensionality, where the DOF value
|
degrees-of-freedom divided by d = dimensionality, where the DOF value
|
||||||
is calcluated by the temperature compute. See the various "compute
|
is calculated by the temperature compute. See the various "compute
|
||||||
temperature"_compute.html styles for details.
|
temperature"_compute.html styles for details.
|
||||||
|
|
||||||
A compute of this style with the ID of "thermo_press" is created when
|
A compute of this style with the ID of "thermo_press" is created when
|
||||||
|
|||||||
@ -64,7 +64,7 @@ can only be used if the {compress} keyword was set to {yes} for the
|
|||||||
"compute chunk/atom"_compute_chunk_atom.html command referenced by
|
"compute chunk/atom"_compute_chunk_atom.html command referenced by
|
||||||
chunkID. This means that the original chunk IDs (e.g. molecule IDs)
|
chunkID. This means that the original chunk IDs (e.g. molecule IDs)
|
||||||
will have been compressed to remove chunk IDs with no atoms assigned
|
will have been compressed to remove chunk IDs with no atoms assigned
|
||||||
to them. Thus a compresed chunk ID of 3 may correspond to an original
|
to them. Thus a compressed chunk ID of 3 may correspond to an original
|
||||||
chunk ID (molecule ID in this case) of 415. The {id} attribute will
|
chunk ID (molecule ID in this case) of 415. The {id} attribute will
|
||||||
then be 415 for the 3rd chunk.
|
then be 415 for the 3rd chunk.
|
||||||
|
|
||||||
|
|||||||
@ -123,7 +123,7 @@ The {vx}, {vy}, {vz}, {fx}, {fy}, {fz} attributes are components of
|
|||||||
the COM velocity and force on the COM of the body.
|
the COM velocity and force on the COM of the body.
|
||||||
|
|
||||||
The {omegax}, {omegay}, and {omegaz} attributes are the angular
|
The {omegax}, {omegay}, and {omegaz} attributes are the angular
|
||||||
velocity componennts of the body around its COM.
|
velocity components of the body around its COM.
|
||||||
|
|
||||||
The {angmomx}, {angmomy}, and {angmomz} attributes are the angular
|
The {angmomx}, {angmomy}, and {angmomz} attributes are the angular
|
||||||
momentum components of the body around its COM.
|
momentum components of the body around its COM.
|
||||||
|
|||||||
@ -35,7 +35,7 @@ any command that uses per-particle values from a compute as input.
|
|||||||
See "Section 6.15"_Section_howto.html#howto_15 for an overview of
|
See "Section 6.15"_Section_howto.html#howto_15 for an overview of
|
||||||
LAMMPS output options.
|
LAMMPS output options.
|
||||||
|
|
||||||
The per-particle values will be given dimentionless, see "units"_units.html.
|
The per-particle values will be given dimensionless, see "units"_units.html.
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|
||||||
|
|||||||
@ -92,7 +92,7 @@ The KSpace contribution is calculated using the method in
|
|||||||
"(Heyes)"_#Heyes for the Ewald method and by the methodology described
|
"(Heyes)"_#Heyes for the Ewald method and by the methodology described
|
||||||
in "(Sirk)"_#Sirk for PPPM. The choice of KSpace solver is specified
|
in "(Sirk)"_#Sirk for PPPM. The choice of KSpace solver is specified
|
||||||
by the "kspace_style pppm"_kspace_style.html command. Note that for
|
by the "kspace_style pppm"_kspace_style.html command. Note that for
|
||||||
PPPM, the calcluation requires 6 extra FFTs each timestep that
|
PPPM, the calculation requires 6 extra FFTs each timestep that
|
||||||
per-atom stress is calculated. Thus it can significantly increase the
|
per-atom stress is calculated. Thus it can significantly increase the
|
||||||
cost of the PPPM calculation if it is needed on a large fraction of
|
cost of the PPPM calculation if it is needed on a large fraction of
|
||||||
the simulation timesteps.
|
the simulation timesteps.
|
||||||
|
|||||||
@ -44,7 +44,7 @@ compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 :pre
|
|||||||
Define a computation that calculates the temperature of a group of
|
Define a computation that calculates the temperature of a group of
|
||||||
atoms that are also in chunks, after optionally subtracting out the
|
atoms that are also in chunks, after optionally subtracting out the
|
||||||
center-of-mass velocity of each chunk. By specifying optional values,
|
center-of-mass velocity of each chunk. By specifying optional values,
|
||||||
it can also calulate the per-chunk temperature or energies of the
|
it can also calculate the per-chunk temperature or energies of the
|
||||||
multiple chunks of atoms.
|
multiple chunks of atoms.
|
||||||
|
|
||||||
In LAMMPS, chunks are collections of atoms defined by a "compute
|
In LAMMPS, chunks are collections of atoms defined by a "compute
|
||||||
@ -122,7 +122,7 @@ concept is somewhat ill-defined. In some cases, you can use the
|
|||||||
{adof} and {cdof} keywords to adjust the calculated degress of freedom
|
{adof} and {cdof} keywords to adjust the calculated degress of freedom
|
||||||
appropriately, as explained below.
|
appropriately, as explained below.
|
||||||
|
|
||||||
Note that the per-chunk temperature calulated by this compute and the
|
Note that the per-chunk temperature calculated by this compute and the
|
||||||
"fix ave/chunk temp"_fix_ave_chunk.html command can be different.
|
"fix ave/chunk temp"_fix_ave_chunk.html command can be different.
|
||||||
This compute calculates the temperature for each chunk for a single
|
This compute calculates the temperature for each chunk for a single
|
||||||
snapshot. Fix ave/chunk can do that but can also time average those
|
snapshot. Fix ave/chunk can do that but can also time average those
|
||||||
|
|||||||
@ -545,7 +545,7 @@ that the coordinate values may be far outside the box bounds printed
|
|||||||
with the snapshot. Using {xsu}, {ysu}, {zsu} is similar to using
|
with the snapshot. Using {xsu}, {ysu}, {zsu} is similar to using
|
||||||
{xu}, {yu}, {zu}, except that the unwrapped coordinates are scaled by
|
{xu}, {yu}, {zu}, except that the unwrapped coordinates are scaled by
|
||||||
the box size. Atoms that have passed through a periodic boundary will
|
the box size. Atoms that have passed through a periodic boundary will
|
||||||
have the corresponding cooordinate increased or decreased by 1.0.
|
have the corresponding coordinate increased or decreased by 1.0.
|
||||||
|
|
||||||
The image flags can be printed directly using the {ix}, {iy}, {iz}
|
The image flags can be printed directly using the {ix}, {iy}, {iz}
|
||||||
attributes. For periodic dimensions, they specify which image of the
|
attributes. For periodic dimensions, they specify which image of the
|
||||||
|
|||||||
@ -211,7 +211,7 @@ charge.
|
|||||||
There are several options for outputting atom coordinates. The {x},
|
There are several options for outputting atom coordinates. The {x},
|
||||||
{y}, {z} attributes are used to write atom coordinates "unscaled", in
|
{y}, {z} attributes are used to write atom coordinates "unscaled", in
|
||||||
the appropriate distance "units"_units.html (Angstroms, sigma, etc).
|
the appropriate distance "units"_units.html (Angstroms, sigma, etc).
|
||||||
Additionaly, you can use {xs}, {ys}, {zs} if you want to also save the
|
Additionally, you can use {xs}, {ys}, {zs} if you want to also save the
|
||||||
coordinates "scaled" to the box size, so that each value is 0.0 to
|
coordinates "scaled" to the box size, so that each value is 0.0 to
|
||||||
1.0. If the simulation box is triclinic (tilted), then all atom
|
1.0. If the simulation box is triclinic (tilted), then all atom
|
||||||
coords will still be between 0.0 and 1.0. Use {xu}, {yu}, {zu} if you
|
coords will still be between 0.0 and 1.0. Use {xu}, {yu}, {zu} if you
|
||||||
@ -224,7 +224,7 @@ values may be far outside the box bounds printed with the snapshot.
|
|||||||
Using {xsu}, {ysu}, {zsu} is similar to using {xu}, {yu}, {zu}, except
|
Using {xsu}, {ysu}, {zsu} is similar to using {xu}, {yu}, {zu}, except
|
||||||
that the unwrapped coordinates are scaled by the box size. Atoms that
|
that the unwrapped coordinates are scaled by the box size. Atoms that
|
||||||
have passed through a periodic boundary will have the corresponding
|
have passed through a periodic boundary will have the corresponding
|
||||||
cooordinate increased or decreased by 1.0.
|
coordinate increased or decreased by 1.0.
|
||||||
|
|
||||||
The image flags can be printed directly using the {ix}, {iy}, {iz}
|
The image flags can be printed directly using the {ix}, {iy}, {iz}
|
||||||
attributes. For periodic dimensions, they specify which image of the
|
attributes. For periodic dimensions, they specify which image of the
|
||||||
|
|||||||
@ -99,7 +99,7 @@ included in the image or movie and how it appears. A series of such
|
|||||||
images can easily be manually converted into an animated movie of your
|
images can easily be manually converted into an animated movie of your
|
||||||
simulation or the process can be automated without writing the
|
simulation or the process can be automated without writing the
|
||||||
intermediate files using the dump movie style; see further details
|
intermediate files using the dump movie style; see further details
|
||||||
below. Other dump styles store snapshots of numerical data asociated
|
below. Other dump styles store snapshots of numerical data associated
|
||||||
with atoms in various formats, as discussed on the "dump"_dump.html
|
with atoms in various formats, as discussed on the "dump"_dump.html
|
||||||
doc page.
|
doc page.
|
||||||
|
|
||||||
@ -261,7 +261,7 @@ the input script defines, e.g. Angstroms.
|
|||||||
The {bond} keyword allows to you to alter how bonds are drawn. A bond
|
The {bond} keyword allows to you to alter how bonds are drawn. A bond
|
||||||
is only drawn if both atoms in the bond are being drawn due to being
|
is only drawn if both atoms in the bond are being drawn due to being
|
||||||
in the specified group and due to other selection criteria
|
in the specified group and due to other selection criteria
|
||||||
(e.g. region, threshhold settings of the
|
(e.g. region, threshold settings of the
|
||||||
"dump_modify"_dump_modify.html command). By default, bonds are drawn
|
"dump_modify"_dump_modify.html command). By default, bonds are drawn
|
||||||
if they are defined in the input data file as read by the
|
if they are defined in the input data file as read by the
|
||||||
"read_data"_read_data.html command. Using {none} for both the bond
|
"read_data"_read_data.html command. Using {none} for both the bond
|
||||||
@ -356,7 +356,7 @@ is used to define body particles with internal state
|
|||||||
body style. If this keyword is not used, such particles will be drawn
|
body style. If this keyword is not used, such particles will be drawn
|
||||||
as spheres, the same as if they were regular atoms.
|
as spheres, the same as if they were regular atoms.
|
||||||
|
|
||||||
The "body"_body.html doc page descibes the body styles LAMMPS
|
The "body"_body.html doc page describes the body styles LAMMPS
|
||||||
currently supports, and provides more details as to the kind of body
|
currently supports, and provides more details as to the kind of body
|
||||||
particles they represent and how they are drawn by this dump image
|
particles they represent and how they are drawn by this dump image
|
||||||
command. For all the body styles, individual atoms can be either a
|
command. For all the body styles, individual atoms can be either a
|
||||||
|
|||||||
@ -470,7 +470,7 @@ stress of atoms whose energy is above some threshold.
|
|||||||
|
|
||||||
If an atom-style variable is used as the attribute, then it can
|
If an atom-style variable is used as the attribute, then it can
|
||||||
produce continuous numeric values or effective Boolean 0/1 values
|
produce continuous numeric values or effective Boolean 0/1 values
|
||||||
which may be useful for the comparision operator. Boolean values can
|
which may be useful for the comparison operator. Boolean values can
|
||||||
be generated by variable formulas that use comparison or Boolean math
|
be generated by variable formulas that use comparison or Boolean math
|
||||||
operators or special functions like gmask() and rmask() and grmask().
|
operators or special functions like gmask() and rmask() and grmask().
|
||||||
See the "variable"_variable.html command doc page for details.
|
See the "variable"_variable.html command doc page for details.
|
||||||
|
|||||||
@ -67,7 +67,7 @@ fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running :pre
|
|||||||
|
|
||||||
[NOTE:]
|
[NOTE:]
|
||||||
|
|
||||||
If you are trying to replace a deprectated fix ave/spatial command
|
If you are trying to replace a deprecated fix ave/spatial command
|
||||||
with the newer, more flexible fix ave/chunk and "compute
|
with the newer, more flexible fix ave/chunk and "compute
|
||||||
chunk/atom"_compute_chunk_atom.html commands, you simply need to split
|
chunk/atom"_compute_chunk_atom.html commands, you simply need to split
|
||||||
the fix ave/spatial arguments across the two new commands. For
|
the fix ave/spatial arguments across the two new commands. For
|
||||||
@ -189,7 +189,7 @@ chunk/atom"_compute_chunk_atom.html command must remain constant. If
|
|||||||
the {ave} keyword is set to {running} or {window} then {Nchunk} must
|
the {ave} keyword is set to {running} or {window} then {Nchunk} must
|
||||||
remain constant for the duration of the simulation. This fix forces
|
remain constant for the duration of the simulation. This fix forces
|
||||||
the chunk/atom compute specified by chunkID to hold {Nchunk} constant
|
the chunk/atom compute specified by chunkID to hold {Nchunk} constant
|
||||||
for the appropriate time windows, by not allowing it to re-calcualte
|
for the appropriate time windows, by not allowing it to re-calculate
|
||||||
{Nchunk}, which can also affect how it assigns chunk IDs to atoms.
|
{Nchunk}, which can also affect how it assigns chunk IDs to atoms.
|
||||||
More details are given on the "compute
|
More details are given on the "compute
|
||||||
chunk/atom"_compute_chunk_atom.html doc page.
|
chunk/atom"_compute_chunk_atom.html doc page.
|
||||||
@ -410,7 +410,7 @@ chunk/atom"_compute_chunk_atom.html command supports them. The OrigID
|
|||||||
column is only used if the {compress} keyword was set to {yes} for the
|
column is only used if the {compress} keyword was set to {yes} for the
|
||||||
"compute chunk/atom"_compute_chunk_atom.html command. This means that
|
"compute chunk/atom"_compute_chunk_atom.html command. This means that
|
||||||
the original chunk IDs (e.g. molecule IDs) will have been compressed
|
the original chunk IDs (e.g. molecule IDs) will have been compressed
|
||||||
to remove chunk IDs with no atoms assigned to them. Thus a compresed
|
to remove chunk IDs with no atoms assigned to them. Thus a compressed
|
||||||
chunk ID of 3 may correspond to an original chunk ID or molecule ID of
|
chunk ID of 3 may correspond to an original chunk ID or molecule ID of
|
||||||
415. The OrigID column will list 415 for the 3rd chunk.
|
415. The OrigID column will list 415 for the 3rd chunk.
|
||||||
|
|
||||||
|
|||||||
@ -64,7 +64,7 @@ fix 1 all ave/correlate 1 50 10000 c_thermo_press\[*\]
|
|||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
Use one or more global scalar values as inputs every few timesteps,
|
Use one or more global scalar values as inputs every few timesteps,
|
||||||
calculate time correlations bewteen them at varying time intervals,
|
calculate time correlations between them at varying time intervals,
|
||||||
and average the correlation data over longer timescales. The
|
and average the correlation data over longer timescales. The
|
||||||
resulting correlation values can be time integrated by
|
resulting correlation values can be time integrated by
|
||||||
"variables"_variable.html or used by other "output
|
"variables"_variable.html or used by other "output
|
||||||
|
|||||||
@ -33,7 +33,7 @@ keyword = {mode} or {file} or {ave} or {start} or {off} or {overwrite} or {title
|
|||||||
vector = all input values are global vectors or global arrays
|
vector = all input values are global vectors or global arrays
|
||||||
{ave} args = {one} or {running} or {window M}
|
{ave} args = {one} or {running} or {window M}
|
||||||
one = output a new average value every Nfreq steps
|
one = output a new average value every Nfreq steps
|
||||||
running = output cummulative average of all previous Nfreq steps
|
running = output cumulative average of all previous Nfreq steps
|
||||||
window M = output average of M most recent Nfreq steps
|
window M = output average of M most recent Nfreq steps
|
||||||
{start} args = Nstart
|
{start} args = Nstart
|
||||||
Nstart = start averaging on this timestep
|
Nstart = start averaging on this timestep
|
||||||
@ -223,7 +223,7 @@ output as-is without further averaging.
|
|||||||
|
|
||||||
If the {ave} setting is {running}, then the values produced on
|
If the {ave} setting is {running}, then the values produced on
|
||||||
timesteps that are multiples of {Nfreq} are summed and averaged in a
|
timesteps that are multiples of {Nfreq} are summed and averaged in a
|
||||||
cummulative sense before being output. Each output value is thus the
|
cumulative sense before being output. Each output value is thus the
|
||||||
average of the value produced on that timestep with all preceding
|
average of the value produced on that timestep with all preceding
|
||||||
values. This running average begins when the fix is defined; it can
|
values. This running average begins when the fix is defined; it can
|
||||||
only be restarted by deleting the fix via the "unfix"_unfix.html
|
only be restarted by deleting the fix via the "unfix"_unfix.html
|
||||||
|
|||||||
@ -15,12 +15,12 @@ fix ID group-ID balance Nfreq thresh style args keyword args ... :pre
|
|||||||
ID, group-ID are documented in "fix"_fix.html command :ulb,l
|
ID, group-ID are documented in "fix"_fix.html command :ulb,l
|
||||||
balance = style name of this fix command :l
|
balance = style name of this fix command :l
|
||||||
Nfreq = perform dynamic load balancing every this many steps :l
|
Nfreq = perform dynamic load balancing every this many steps :l
|
||||||
thresh = imbalance threshhold that must be exceeded to perform a re-balance :l
|
thresh = imbalance threshold that must be exceeded to perform a re-balance :l
|
||||||
style = {shift} or {rcb} :l
|
style = {shift} or {rcb} :l
|
||||||
shift args = dimstr Niter stopthresh
|
shift args = dimstr Niter stopthresh
|
||||||
dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
|
dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
|
||||||
Niter = # of times to iterate within each dimension of dimstr sequence
|
Niter = # of times to iterate within each dimension of dimstr sequence
|
||||||
stopthresh = stop balancing when this imbalance threshhold is reached
|
stopthresh = stop balancing when this imbalance threshold is reached
|
||||||
{rcb} args = none :pre
|
{rcb} args = none :pre
|
||||||
zero or more keyword/arg pairs may be appended :l
|
zero or more keyword/arg pairs may be appended :l
|
||||||
keyword = {weight} or {out} :l
|
keyword = {weight} or {out} :l
|
||||||
@ -78,7 +78,7 @@ The balancing can be performed with or without per-particle weighting.
|
|||||||
With no weighting, the balancing attempts to assign an equal number of
|
With no weighting, the balancing attempts to assign an equal number of
|
||||||
particles to each processor. With weighting, the balancing attempts
|
particles to each processor. With weighting, the balancing attempts
|
||||||
to assign an equal aggregate computational weight to each processor,
|
to assign an equal aggregate computational weight to each processor,
|
||||||
which typically inducces a diffrent number of atoms assigned to each
|
which typically inducces a different number of atoms assigned to each
|
||||||
processor.
|
processor.
|
||||||
|
|
||||||
NOTE: The weighting options listed above are documented with the
|
NOTE: The weighting options listed above are documented with the
|
||||||
@ -249,7 +249,7 @@ typically be positioned to better than 1 part in 1000 accuracy
|
|||||||
be accurate to better than 1 part in a million. Thus there is no need
|
be accurate to better than 1 part in a million. Thus there is no need
|
||||||
to set {Niter} to a large value. This is especially true if you are
|
to set {Niter} to a large value. This is especially true if you are
|
||||||
rebalancing often enough that each time you expect only an incremental
|
rebalancing often enough that each time you expect only an incremental
|
||||||
adjustement in the cutting planes is necessary. LAMMPS will check if
|
adjustment in the cutting planes is necessary. LAMMPS will check if
|
||||||
the threshold accuracy is reached (in a dimension) is less iterations
|
the threshold accuracy is reached (in a dimension) is less iterations
|
||||||
than {Niter} and exit early.
|
than {Niter} and exit early.
|
||||||
|
|
||||||
|
|||||||
@ -122,7 +122,7 @@ by this fix are "intensive".
|
|||||||
These are the 2 quantities:
|
These are the 2 quantities:
|
||||||
|
|
||||||
(1) # of bonds broken on the most recent breakage timestep
|
(1) # of bonds broken on the most recent breakage timestep
|
||||||
(2) cummulative # of bonds broken :ul
|
(2) cumulative # of bonds broken :ul
|
||||||
|
|
||||||
No parameter of this fix can be used with the {start/stop} keywords of
|
No parameter of this fix can be used with the {start/stop} keywords of
|
||||||
the "run"_run.html command. This fix is not invoked during "energy
|
the "run"_run.html command. This fix is not invoked during "energy
|
||||||
|
|||||||
@ -218,7 +218,7 @@ by this fix are "intensive".
|
|||||||
These are the 2 quantities:
|
These are the 2 quantities:
|
||||||
|
|
||||||
(1) # of bonds created on the most recent creation timestep
|
(1) # of bonds created on the most recent creation timestep
|
||||||
(2) cummulative # of bonds created :ul
|
(2) cumulative # of bonds created :ul
|
||||||
|
|
||||||
No parameter of this fix can be used with the {start/stop} keywords of
|
No parameter of this fix can be used with the {start/stop} keywords of
|
||||||
the "run"_run.html command. This fix is not invoked during "energy
|
the "run"_run.html command. This fix is not invoked during "energy
|
||||||
|
|||||||
@ -81,7 +81,7 @@ by this processor on this timestep.
|
|||||||
The criterion for matching molecule IDs is how bond swaps performed by
|
The criterion for matching molecule IDs is how bond swaps performed by
|
||||||
this fix conserve chain length. To use this features you must setup
|
this fix conserve chain length. To use this features you must setup
|
||||||
the molecule IDs for your polymer chains in a certain way, typically
|
the molecule IDs for your polymer chains in a certain way, typically
|
||||||
in the data file, read by the "read_data"_read_data.html comand.
|
in the data file, read by the "read_data"_read_data.html command.
|
||||||
Consider a system of 6-mer chains. You have 2 choices. If the
|
Consider a system of 6-mer chains. You have 2 choices. If the
|
||||||
molecule IDs for monomers on each chain are set to 1,2,3,4,5,6 then
|
molecule IDs for monomers on each chain are set to 1,2,3,4,5,6 then
|
||||||
swaps will conserve chain length. For a particular momoner there will
|
swaps will conserve chain length. For a particular momoner there will
|
||||||
@ -124,7 +124,7 @@ the "thermo_style"_thermo_style.html command) with ID = {thermo_temp}.
|
|||||||
This means you can change the attributes of this fix's temperature
|
This means you can change the attributes of this fix's temperature
|
||||||
(e.g. its degrees-of-freedom) via the
|
(e.g. its degrees-of-freedom) via the
|
||||||
"compute_modify"_compute_modify.html command or print this temperature
|
"compute_modify"_compute_modify.html command or print this temperature
|
||||||
during thermodyanmic output via the "thermo_style
|
during thermodynamic output via the "thermo_style
|
||||||
custom"_thermo_style.html command using the appropriate compute-ID.
|
custom"_thermo_style.html command using the appropriate compute-ID.
|
||||||
It also means that changing attributes of {thermo_temp} will have no
|
It also means that changing attributes of {thermo_temp} will have no
|
||||||
effect on this fix.
|
effect on this fix.
|
||||||
@ -151,8 +151,8 @@ the Boltzmann criterion.
|
|||||||
This fix computes two statistical quantities as a global 2-vector of
|
This fix computes two statistical quantities as a global 2-vector of
|
||||||
output, which can be accessed by various "output
|
output, which can be accessed by various "output
|
||||||
commands"_Section_howto.html#howto_15. The first component of the
|
commands"_Section_howto.html#howto_15. The first component of the
|
||||||
vector is the cummulative number of swaps performed by all processors.
|
vector is the cumulative number of swaps performed by all processors.
|
||||||
The second component of the vector is the cummulative number of swaps
|
The second component of the vector is the cumulative number of swaps
|
||||||
attempted (whether accepted or rejected). Note that a swap "attempt"
|
attempted (whether accepted or rejected). Note that a swap "attempt"
|
||||||
only occurs when swap partners meeting the criteria described above
|
only occurs when swap partners meeting the criteria described above
|
||||||
are found on a particular timestep. The vector values calculated by
|
are found on a particular timestep. The vector values calculated by
|
||||||
|
|||||||
@ -103,7 +103,7 @@ far. In all cases, the particle positions at each iteration are
|
|||||||
unaffected by the chosen value, except that all particles are
|
unaffected by the chosen value, except that all particles are
|
||||||
displaced by the same amount, different on each iteration.
|
displaced by the same amount, different on each iteration.
|
||||||
|
|
||||||
NOTE: Appling an external pressure to tilt dimensions {xy}, {xz}, {yz}
|
NOTE: Applying an external pressure to tilt dimensions {xy}, {xz}, {yz}
|
||||||
can sometimes result in arbitrarily large values of the tilt factors,
|
can sometimes result in arbitrarily large values of the tilt factors,
|
||||||
i.e. a dramatically deformed simulation box. This typically indicates
|
i.e. a dramatically deformed simulation box. This typically indicates
|
||||||
that there is something badly wrong with how the simulation was
|
that there is something badly wrong with how the simulation was
|
||||||
|
|||||||
@ -59,7 +59,7 @@ always apply to the entire system and there can only be one instance
|
|||||||
of the colvars fix at a time. The colvars fix will only communicate
|
of the colvars fix at a time. The colvars fix will only communicate
|
||||||
the minimum information necessary and the colvars library supports
|
the minimum information necessary and the colvars library supports
|
||||||
multiple, completely independent collective variables, so there is
|
multiple, completely independent collective variables, so there is
|
||||||
no restriction to functionaliry by limiting the number of colvars fixes.
|
no restriction to functionality by limiting the number of colvars fixes.
|
||||||
|
|
||||||
The {input} keyword allows to specify a state file that would contain
|
The {input} keyword allows to specify a state file that would contain
|
||||||
the restart information required in order to continue a calculation from
|
the restart information required in order to continue a calculation from
|
||||||
@ -100,7 +100,7 @@ output"_thermo_style.html.
|
|||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative energy change due to this fix. The scalar value
|
cumulative energy change due to this fix. The scalar value
|
||||||
calculated by this fix is "extensive".
|
calculated by this fix is "extensive".
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|||||||
@ -175,7 +175,7 @@ equal-style versus internal-style variable interchangeably.
|
|||||||
|
|
||||||
[Restart, fix_modify, output, run start/stop, minimize info:]
|
[Restart, fix_modify, output, run start/stop, minimize info:]
|
||||||
|
|
||||||
Currenlty, no information about this fix is written to "binary restart
|
Currently, no information about this fix is written to "binary restart
|
||||||
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
files"_restart.html. None of the "fix_modify"_fix_modify.html options
|
||||||
are relevant to this fix.
|
are relevant to this fix.
|
||||||
|
|
||||||
|
|||||||
@ -17,7 +17,7 @@ eos/table = style name of this fix command
|
|||||||
style = {linear} = method of interpolation
|
style = {linear} = method of interpolation
|
||||||
file = filename containing the tabulated equation of state
|
file = filename containing the tabulated equation of state
|
||||||
N = use N values in {linear} tables
|
N = use N values in {linear} tables
|
||||||
keyword = name of table keyword correponding to table file :ul
|
keyword = name of table keyword corresponding to table file :ul
|
||||||
|
|
||||||
[Examples:]
|
[Examples:]
|
||||||
|
|
||||||
|
|||||||
@ -17,7 +17,7 @@ eos/table/rx = style name of this fix command
|
|||||||
style = {linear} = method of interpolation
|
style = {linear} = method of interpolation
|
||||||
file1 = filename containing the tabulated equation of state
|
file1 = filename containing the tabulated equation of state
|
||||||
N = use N values in {linear} tables
|
N = use N values in {linear} tables
|
||||||
keyword = name of table keyword correponding to table file
|
keyword = name of table keyword corresponding to table file
|
||||||
file2 = filename containing the heats of formation of each species (optional)
|
file2 = filename containing the heats of formation of each species (optional)
|
||||||
deltaHf = heat of formation for a single species in energy units (optional)
|
deltaHf = heat of formation for a single species in energy units (optional)
|
||||||
energyCorr = energy correction in energy units (optional)
|
energyCorr = energy correction in energy units (optional)
|
||||||
|
|||||||
@ -74,7 +74,7 @@ are relevant to this fix.
|
|||||||
|
|
||||||
This fix computes a global scalar, which can be accessed by various
|
This fix computes a global scalar, which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative number of deleted atoms. The scalar value calculated by
|
cumulative number of deleted atoms. The scalar value calculated by
|
||||||
this fix is "intensive".
|
this fix is "intensive".
|
||||||
|
|
||||||
No parameter of this fix can be used with the {start/stop} keywords of
|
No parameter of this fix can be used with the {start/stop} keywords of
|
||||||
|
|||||||
@ -116,7 +116,7 @@ output"_thermo_style.html.
|
|||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative energy change due to this fix. The scalar value
|
cumulative energy change due to this fix. The scalar value
|
||||||
calculated by this fix is "extensive".
|
calculated by this fix is "extensive".
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|||||||
@ -307,7 +307,7 @@ setting the {tally} keyword to {yes}.
|
|||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative energy change due to this fix. The scalar value
|
cumulative energy change due to this fix. The scalar value
|
||||||
calculated by this fix is "extensive". Note that calculation of this
|
calculated by this fix is "extensive". Note that calculation of this
|
||||||
quantity requires setting the {tally} keyword to {yes}.
|
quantity requires setting the {tally} keyword to {yes}.
|
||||||
|
|
||||||
|
|||||||
@ -80,7 +80,7 @@ setting the {tally} keyword to {yes}.
|
|||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative energy change due to this fix. The scalar value
|
cumulative energy change due to this fix. The scalar value
|
||||||
calculated by this fix is "extensive". Note that calculation of this
|
calculated by this fix is "extensive". Note that calculation of this
|
||||||
quantity requires setting the {tally} keyword to {yes}.
|
quantity requires setting the {tally} keyword to {yes}.
|
||||||
|
|
||||||
|
|||||||
@ -58,7 +58,7 @@ nve"_fix_nve.html command). It is up to you to decide whether
|
|||||||
periodic boundaries are appropriate with the kind of atom motion you
|
periodic boundaries are appropriate with the kind of atom motion you
|
||||||
are prescribing with this fix.
|
are prescribing with this fix.
|
||||||
|
|
||||||
NOTE: As dicsussed below, atoms are moved relative to their initial
|
NOTE: As discussed below, atoms are moved relative to their initial
|
||||||
position at the time the fix is specified. These initial coordinates
|
position at the time the fix is specified. These initial coordinates
|
||||||
are stored by the fix in "unwrapped" form, by using the image flags
|
are stored by the fix in "unwrapped" form, by using the image flags
|
||||||
associated with each atom. See the "dump custom"_dump.html command
|
associated with each atom. See the "dump custom"_dump.html command
|
||||||
|
|||||||
@ -108,7 +108,7 @@ LAMMPS"_Section_start.html#start_3 section for more info.
|
|||||||
|
|
||||||
The MS-CG library uses C++11, which may not be supported by older
|
The MS-CG library uses C++11, which may not be supported by older
|
||||||
compilers. The MS-CG library also has some additional numeric library
|
compilers. The MS-CG library also has some additional numeric library
|
||||||
dependencies, which are describd in its documentation.
|
dependencies, which are described in its documentation.
|
||||||
|
|
||||||
Currently, the MS-CG library is not setup to run in parallel with MPI,
|
Currently, the MS-CG library is not setup to run in parallel with MPI,
|
||||||
so this fix can only be used in a serial LAMMPS build and run
|
so this fix can only be used in a serial LAMMPS build and run
|
||||||
|
|||||||
@ -25,7 +25,7 @@ Perform updates of position and orientation, but not velocity or
|
|||||||
angular momentum for atoms in the group each timestep. In other
|
angular momentum for atoms in the group each timestep. In other
|
||||||
words, the force and torque on the atoms is ignored and their velocity
|
words, the force and torque on the atoms is ignored and their velocity
|
||||||
and angular momentum are not updated. The atom velocities and
|
and angular momentum are not updated. The atom velocities and
|
||||||
angularm momenta are used to update their positions and orientation.
|
angular momenta are used to update their positions and orientation.
|
||||||
|
|
||||||
This is useful as an implicit time integrator for Fast Lubrication
|
This is useful as an implicit time integrator for Fast Lubrication
|
||||||
Dynamics, since the velocity and angular momentum are updated by the
|
Dynamics, since the velocity and angular momentum are updated by the
|
||||||
|
|||||||
@ -35,7 +35,7 @@ radial velocity of electrons are also updated and thermostatted.
|
|||||||
Likewise the temperature calculated by the fix, using the compute it
|
Likewise the temperature calculated by the fix, using the compute it
|
||||||
creates (as discussed in the "fix nvt, npt, and nph"_fix_nh.html doc
|
creates (as discussed in the "fix nvt, npt, and nph"_fix_nh.html doc
|
||||||
page), is performed with a "compute
|
page), is performed with a "compute
|
||||||
temp/deform/eff"_compute_temp_deform_eff.html commmand that includes
|
temp/deform/eff"_compute_temp_deform_eff.html command that includes
|
||||||
the eFF contribution to the temperature from the electron radial
|
the eFF contribution to the temperature from the electron radial
|
||||||
velocity.
|
velocity.
|
||||||
|
|
||||||
|
|||||||
@ -183,7 +183,7 @@ This fix requires LAMMPS be built with an FFT library. See the
|
|||||||
|
|
||||||
[Default:]
|
[Default:]
|
||||||
|
|
||||||
The option defaults are sysdim = the same dimemsion as specified by
|
The option defaults are sysdim = the same dimension as specified by
|
||||||
the "dimension"_dimension.html command, and nasr = 20.
|
the "dimension"_dimension.html command, and nasr = 20.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|||||||
@ -175,7 +175,7 @@ some other way.
|
|||||||
The {vol} option specifies what volume fraction of the insertion
|
The {vol} option specifies what volume fraction of the insertion
|
||||||
volume will be filled with particles. For particles with a size
|
volume will be filled with particles. For particles with a size
|
||||||
specified by the {diam range} keyword, they are assumed to all be of
|
specified by the {diam range} keyword, they are assumed to all be of
|
||||||
maximum diamter {Dhi} for purposes of computing their contribution to
|
maximum diameter {Dhi} for purposes of computing their contribution to
|
||||||
the volume fraction.
|
the volume fraction.
|
||||||
|
|
||||||
The higher the volume fraction value, the more particles are inserted
|
The higher the volume fraction value, the more particles are inserted
|
||||||
|
|||||||
@ -71,7 +71,7 @@ or AMBER, can have a strong effect on energies and forces, and
|
|||||||
produces a different model than the published versions.
|
produces a different model than the published versions.
|
||||||
|
|
||||||
NOTE: The "fix qeq/comb"_fix_qeq_comb.html command must still be used
|
NOTE: The "fix qeq/comb"_fix_qeq_comb.html command must still be used
|
||||||
to perform charge equliibration with the "COMB
|
to perform charge equilibration with the "COMB
|
||||||
potential"_pair_comb.html. The "fix qeq/reax"_fix_qeq_reax.html
|
potential"_pair_comb.html. The "fix qeq/reax"_fix_qeq_reax.html
|
||||||
command can be used to perform charge equilibration with the "ReaxFF
|
command can be used to perform charge equilibration with the "ReaxFF
|
||||||
force field"_pair_reax_c.html, although fix qeq/shielded yields the
|
force field"_pair_reax_c.html, although fix qeq/shielded yields the
|
||||||
|
|||||||
@ -33,7 +33,7 @@ typically used in conjunction with the ReaxFF force field model as
|
|||||||
implemented in the "pair_style reax/c"_pair_reax_c.html command, but
|
implemented in the "pair_style reax/c"_pair_reax_c.html command, but
|
||||||
it can be used with any potential in LAMMPS, so long as it defines and
|
it can be used with any potential in LAMMPS, so long as it defines and
|
||||||
uses charges on each atom. The "fix qeq/comb"_fix_qeq_comb.html
|
uses charges on each atom. The "fix qeq/comb"_fix_qeq_comb.html
|
||||||
command should be used to perform charge equliibration with the "COMB
|
command should be used to perform charge equilibration with the "COMB
|
||||||
potential"_pair_comb.html. For more technical details about the
|
potential"_pair_comb.html. For more technical details about the
|
||||||
charge equilibration performed by fix qeq/reax, see the
|
charge equilibration performed by fix qeq/reax, see the
|
||||||
"(Aktulga)"_#Aktulga paper.
|
"(Aktulga)"_#Aktulga paper.
|
||||||
|
|||||||
@ -34,7 +34,7 @@ written to {filename} on timesteps that are multiples of {Nevery},
|
|||||||
including timestep 0. For time-averaged chemical species analysis,
|
including timestep 0. For time-averaged chemical species analysis,
|
||||||
please see the "fix reaxc/c/species"_fix_reaxc_species.html command.
|
please see the "fix reaxc/c/species"_fix_reaxc_species.html command.
|
||||||
|
|
||||||
The format of the output file should be self-explantory.
|
The format of the output file should be self-explanatory.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|
||||||
|
|||||||
@ -119,7 +119,7 @@ contribution to the pressure of the system (virial) is also accounted
|
|||||||
for.
|
for.
|
||||||
|
|
||||||
NOTE: This command works by using the current forces on atoms to
|
NOTE: This command works by using the current forces on atoms to
|
||||||
caculate an additional constraint force which when added will leave
|
calculate an additional constraint force which when added will leave
|
||||||
the atoms in positions that satisfy the SHAKE constraints (e.g. bond
|
the atoms in positions that satisfy the SHAKE constraints (e.g. bond
|
||||||
length) after the next time integration step. If you define fixes
|
length) after the next time integration step. If you define fixes
|
||||||
(e.g. "fix efield"_fix_efield.html) that add additional force to the
|
(e.g. "fix efield"_fix_efield.html) that add additional force to the
|
||||||
@ -133,7 +133,7 @@ forces (to atoms that fix shake operates on).
|
|||||||
|
|
||||||
The {mol} keyword should be used when other commands, such as "fix
|
The {mol} keyword should be used when other commands, such as "fix
|
||||||
deposit"_fix_deposit.html or "fix pour"_fix_pour.html, add molecules
|
deposit"_fix_deposit.html or "fix pour"_fix_pour.html, add molecules
|
||||||
on-the-fly during a simulation, and you wish to contrain the new
|
on-the-fly during a simulation, and you wish to constrain the new
|
||||||
molecules via SHAKE. You specify a {template-ID} previously defined
|
molecules via SHAKE. You specify a {template-ID} previously defined
|
||||||
using the "molecule"_molecule.html command, which reads a file that
|
using the "molecule"_molecule.html command, which reads a file that
|
||||||
defines the molecule. You must use the same {template-ID} that the
|
defines the molecule. You must use the same {template-ID} that the
|
||||||
@ -210,7 +210,7 @@ which can lead to poor energy conservation. You can test for this in
|
|||||||
your system by running a constant NVE simulation with a particular set
|
your system by running a constant NVE simulation with a particular set
|
||||||
of SHAKE parameters and monitoring the energy versus time.
|
of SHAKE parameters and monitoring the energy versus time.
|
||||||
|
|
||||||
SHAKE or RATTLE should not be used to contrain an angle at 180 degrees
|
SHAKE or RATTLE should not be used to constrain an angle at 180 degrees
|
||||||
(e.g. linear CO2 molecule). This causes numeric difficulties.
|
(e.g. linear CO2 molecule). This causes numeric difficulties.
|
||||||
|
|
||||||
[Related commands:] none
|
[Related commands:] none
|
||||||
|
|||||||
@ -182,7 +182,7 @@ can be used to scale down their effective collision radius by an
|
|||||||
amount {rfactor}, so that SRD particle will only collide with one big
|
amount {rfactor}, so that SRD particle will only collide with one big
|
||||||
particle at a time. For example, in a Lennard-Jones system at a
|
particle at a time. For example, in a Lennard-Jones system at a
|
||||||
temperature of 1.0 (in reduced LJ units), the minimum separation
|
temperature of 1.0 (in reduced LJ units), the minimum separation
|
||||||
bewteen two big particles is as small as about 0.88 sigma. Thus an
|
between two big particles is as small as about 0.88 sigma. Thus an
|
||||||
{rfactor} value of 0.85 should prevent dual collisions.
|
{rfactor} value of 0.85 should prevent dual collisions.
|
||||||
|
|
||||||
The {bounce} keyword can be used to limit the maximum number of
|
The {bounce} keyword can be used to limit the maximum number of
|
||||||
@ -241,7 +241,7 @@ box shape changes. This re-binning is always done so as to fit an
|
|||||||
integer number of bins in the current box dimension, whether it be a
|
integer number of bins in the current box dimension, whether it be a
|
||||||
fixed, shrink-wrapped, or periodic boundary, as set by the
|
fixed, shrink-wrapped, or periodic boundary, as set by the
|
||||||
"boundary"_boundary.html command. If the box size or shape changes,
|
"boundary"_boundary.html command. If the box size or shape changes,
|
||||||
then the size of the search bins must be recalculated avery
|
then the size of the search bins must be recalculated every
|
||||||
reneighboring. Note that changing the SRD bin size may alter the
|
reneighboring. Note that changing the SRD bin size may alter the
|
||||||
properties of the SRD fluid, such as its viscosity.
|
properties of the SRD fluid, such as its viscosity.
|
||||||
|
|
||||||
@ -345,15 +345,15 @@ commands"_Section_howto.html#howto_15. The vector values calculated
|
|||||||
by this fix are "intensive", meaning they do not scale with the size
|
by this fix are "intensive", meaning they do not scale with the size
|
||||||
of the simulation. Technically, the first 8 do scale with the size of
|
of the simulation. Technically, the first 8 do scale with the size of
|
||||||
the simulation, but treating them as intensive means they are not
|
the simulation, but treating them as intensive means they are not
|
||||||
scaled when printed as part of thermodyanmic output.
|
scaled when printed as part of thermodynamic output.
|
||||||
|
|
||||||
These are the 12 quantities. All are values for the current timestep,
|
These are the 12 quantities. All are values for the current timestep,
|
||||||
except for quantity 5 and the last three, each of which are
|
except for quantity 5 and the last three, each of which are
|
||||||
cummulative quantities since the beginning of the run.
|
cumulative quantities since the beginning of the run.
|
||||||
|
|
||||||
(1) # of SRD/big collision checks performed
|
(1) # of SRD/big collision checks performed
|
||||||
(2) # of SRDs which had a collision
|
(2) # of SRDs which had a collision
|
||||||
(3) # of SRD/big colllisions (including multiple bounces)
|
(3) # of SRD/big collisions (including multiple bounces)
|
||||||
(4) # of SRD particles inside a big particle
|
(4) # of SRD particles inside a big particle
|
||||||
(5) # of SRD particles whose velocity was rescaled to be < Vmax
|
(5) # of SRD particles whose velocity was rescaled to be < Vmax
|
||||||
(6) # of bins for collision searching
|
(6) # of bins for collision searching
|
||||||
|
|||||||
@ -127,7 +127,7 @@ output"_thermo_style.html.
|
|||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative energy change due to this fix. The scalar value
|
cumulative energy change due to this fix. The scalar value
|
||||||
calculated by this fix is "extensive".
|
calculated by this fix is "extensive".
|
||||||
|
|
||||||
This fix can ramp its target temperature over multiple runs, using the
|
This fix can ramp its target temperature over multiple runs, using the
|
||||||
|
|||||||
@ -136,7 +136,7 @@ These fixes are not invoked during "energy minimization"_minimize.html.
|
|||||||
|
|
||||||
These fixes compute a global scalar which can be accessed by various
|
These fixes compute a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative energy change due to the fix. The scalar value
|
cumulative energy change due to the fix. The scalar value
|
||||||
calculated by this fix is "extensive".
|
calculated by this fix is "extensive".
|
||||||
|
|
||||||
[Restrictions:]
|
[Restrictions:]
|
||||||
|
|||||||
@ -134,7 +134,7 @@ output"_thermo_style.html.
|
|||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative energy change due to this fix. The scalar value
|
cumulative energy change due to this fix. The scalar value
|
||||||
calculated by this fix is "extensive".
|
calculated by this fix is "extensive".
|
||||||
|
|
||||||
This fix can ramp its target temperature over multiple runs, using the
|
This fix can ramp its target temperature over multiple runs, using the
|
||||||
|
|||||||
@ -52,7 +52,7 @@ output"_thermo_style.html.
|
|||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative energy change due to this fix. The scalar value
|
cumulative energy change due to this fix. The scalar value
|
||||||
calculated by this fix is "extensive".
|
calculated by this fix is "extensive".
|
||||||
|
|
||||||
This fix can ramp its target temperature over multiple runs, using the
|
This fix can ramp its target temperature over multiple runs, using the
|
||||||
|
|||||||
@ -109,10 +109,10 @@ are relevant to this fix.
|
|||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative kinetic energy transferred between the bottom and middle
|
cumulative kinetic energy transferred between the bottom and middle
|
||||||
of the simulation box (in the {edim} direction) is stored as a scalar
|
of the simulation box (in the {edim} direction) is stored as a scalar
|
||||||
quantity by this fix. This quantity is zeroed when the fix is defined
|
quantity by this fix. This quantity is zeroed when the fix is defined
|
||||||
and accumlates thereafter, once every N steps. The units of the
|
and accumulates thereafter, once every N steps. The units of the
|
||||||
quantity are energy; see the "units"_units.html command for details.
|
quantity are energy; see the "units"_units.html command for details.
|
||||||
The scalar value calculated by this fix is "intensive".
|
The scalar value calculated by this fix is "intensive".
|
||||||
|
|
||||||
@ -141,7 +141,7 @@ of this idea.
|
|||||||
|
|
||||||
When running a simulation with large, massive particles or molecules
|
When running a simulation with large, massive particles or molecules
|
||||||
in a background solvent, you may want to only exchange kinetic energy
|
in a background solvent, you may want to only exchange kinetic energy
|
||||||
bewteen solvent particles.
|
between solvent particles.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|
||||||
|
|||||||
@ -116,10 +116,10 @@ are relevant to this fix.
|
|||||||
|
|
||||||
This fix computes a global scalar which can be accessed by various
|
This fix computes a global scalar which can be accessed by various
|
||||||
"output commands"_Section_howto.html#howto_15. The scalar is the
|
"output commands"_Section_howto.html#howto_15. The scalar is the
|
||||||
cummulative momentum transferred between the bottom and middle of the
|
cumulative momentum transferred between the bottom and middle of the
|
||||||
simulation box (in the {pdim} direction) is stored as a scalar
|
simulation box (in the {pdim} direction) is stored as a scalar
|
||||||
quantity by this fix. This quantity is zeroed when the fix is defined
|
quantity by this fix. This quantity is zeroed when the fix is defined
|
||||||
and accumlates thereafter, once every N steps. The units of the
|
and accumulates thereafter, once every N steps. The units of the
|
||||||
quantity are momentum = mass*velocity. The scalar value calculated by
|
quantity are momentum = mass*velocity. The scalar value calculated by
|
||||||
this fix is "intensive".
|
this fix is "intensive".
|
||||||
|
|
||||||
@ -147,7 +147,7 @@ See the "Maginn paper"_#Maginn for an example of using this algorithm
|
|||||||
in a computation of alcohol molecule properties.
|
in a computation of alcohol molecule properties.
|
||||||
|
|
||||||
When running a simulation with large, massive particles or molecules
|
When running a simulation with large, massive particles or molecules
|
||||||
in a background solvent, you may want to only exchange momenta bewteen
|
in a background solvent, you may want to only exchange momenta between
|
||||||
solvent particles.
|
solvent particles.
|
||||||
|
|
||||||
[Related commands:]
|
[Related commands:]
|
||||||
|
|||||||
@ -144,7 +144,7 @@ or exclude from a group.
|
|||||||
|
|
||||||
For example, these lines define a variable "eatom" that calculates the
|
For example, these lines define a variable "eatom" that calculates the
|
||||||
potential energy of each atom and includes it in the group if its
|
potential energy of each atom and includes it in the group if its
|
||||||
potential energy is above the threshhold value -3.0.
|
potential energy is above the threshold value -3.0.
|
||||||
|
|
||||||
compute 1 all pe/atom
|
compute 1 all pe/atom
|
||||||
compute 2 all reduce sum c_1
|
compute 2 all reduce sum c_1
|
||||||
@ -165,7 +165,7 @@ group command invokes it. Because the eatom variable computes the
|
|||||||
per-atom energy via the pe/atom compute, it will only be current if a
|
per-atom energy via the pe/atom compute, it will only be current if a
|
||||||
run has been performed which evaluated pairwise energies, and the
|
run has been performed which evaluated pairwise energies, and the
|
||||||
pe/atom compute was actually invoked during the run. Printing the
|
pe/atom compute was actually invoked during the run. Printing the
|
||||||
thermodyanmic info for compute 2 insures that this is the case, since
|
thermodynamic info for compute 2 insures that this is the case, since
|
||||||
it sums the pe/atom compute values (in the reduce compute) to output
|
it sums the pe/atom compute values (in the reduce compute) to output
|
||||||
them to the screen. See the "Variable Accuracy" section of the
|
them to the screen. See the "Variable Accuracy" section of the
|
||||||
"variable"_variable.html doc page for more details on insuring that
|
"variable"_variable.html doc page for more details on insuring that
|
||||||
|
|||||||
@ -37,7 +37,7 @@ if "$\{eng\} > $\{eng_previous\}" then "jump file1" else "jump file2" :pre
|
|||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
This command provides an if-then-else capability within an input
|
This command provides an if-then-else capability within an input
|
||||||
script. A Boolean expression is evaluted and the result is TRUE or
|
script. A Boolean expression is evaluated and the result is TRUE or
|
||||||
FALSE. Note that as in the examples above, the expression can contain
|
FALSE. Note that as in the examples above, the expression can contain
|
||||||
variables, as defined by the "variable"_variable.html command, which
|
variables, as defined by the "variable"_variable.html command, which
|
||||||
will be evaluated as part of the expression. Thus a user-defined
|
will be evaluated as part of the expression. Thus a user-defined
|
||||||
|
|||||||
@ -36,7 +36,7 @@ j,k, and l.
|
|||||||
The "ring" improper style implements the improper potential introduced
|
The "ring" improper style implements the improper potential introduced
|
||||||
by Destree et al., in Equation (9) of "(Destree)"_#Destree. This
|
by Destree et al., in Equation (9) of "(Destree)"_#Destree. This
|
||||||
potential does not affect small amplitude vibrations but is used in an
|
potential does not affect small amplitude vibrations but is used in an
|
||||||
ad-hoc way to prevent the onset of accidentially large amplitude
|
ad-hoc way to prevent the onset of accidentally large amplitude
|
||||||
fluctuations leading to the occurrence of a planar conformation of the
|
fluctuations leading to the occurrence of a planar conformation of the
|
||||||
three bonds i-j, j-k and j-l, an intermediate conformation toward the
|
three bonds i-j, j-k and j-l, an intermediate conformation toward the
|
||||||
chiral inversion of a methine carbon. In the "Impropers" section of
|
chiral inversion of a methine carbon. In the "Impropers" section of
|
||||||
|
|||||||
@ -94,7 +94,7 @@ The {time} category prints the accumulated CPU and wall time for the
|
|||||||
process that writes output (usually MPI rank 0).
|
process that writes output (usually MPI rank 0).
|
||||||
|
|
||||||
The {configuration} command prints some information about the LAMMPS
|
The {configuration} command prints some information about the LAMMPS
|
||||||
version and architection and OS it is run on. Where supported, also
|
version and architecture and OS it is run on. Where supported, also
|
||||||
information about the memory consumption provided by the OS is
|
information about the memory consumption provided by the OS is
|
||||||
reported.
|
reported.
|
||||||
|
|
||||||
|
|||||||
@ -98,7 +98,7 @@ Coulombics.
|
|||||||
|
|
||||||
The {overlap} keyword can be used in conjunction with the {minorder}
|
The {overlap} keyword can be used in conjunction with the {minorder}
|
||||||
keyword with the PPPM styles to adjust the amount of communication
|
keyword with the PPPM styles to adjust the amount of communication
|
||||||
that occurs when values on the FFT grid are exchangeed between
|
that occurs when values on the FFT grid are exchanged between
|
||||||
processors. This communication is distinct from the communication
|
processors. This communication is distinct from the communication
|
||||||
inherent in the parallel FFTs themselves, and is required because
|
inherent in the parallel FFTs themselves, and is required because
|
||||||
processors interpolate charge and field values using grid point values
|
processors interpolate charge and field values using grid point values
|
||||||
@ -122,7 +122,7 @@ neighbor processors. The {minorder} keyword limits how small the
|
|||||||
{order} setting can become. The minimum allowed value for PPPM is 2,
|
{order} setting can become. The minimum allowed value for PPPM is 2,
|
||||||
which is the default. If {minorder} is set to the same value as
|
which is the default. If {minorder} is set to the same value as
|
||||||
{order} then no reduction is allowed, and LAMMPS will generate an
|
{order} then no reduction is allowed, and LAMMPS will generate an
|
||||||
error if the grid communcation is non-nearest-neighbor and {overlap}
|
error if the grid communication is non-nearest-neighbor and {overlap}
|
||||||
is set to {no}. The {minorder} keyword is not currently supported in
|
is set to {no}. The {minorder} keyword is not currently supported in
|
||||||
MSM.
|
MSM.
|
||||||
|
|
||||||
@ -284,7 +284,7 @@ of pppm/disp. As shown in "(Isele-Holder)"_#Isele-Holder, optimal
|
|||||||
performance and accuracy in the results is obtained when these values
|
performance and accuracy in the results is obtained when these values
|
||||||
are different.
|
are different.
|
||||||
|
|
||||||
The {disp/auto} option controlls whether the pppm/disp is allowed to
|
The {disp/auto} option controls whether the pppm/disp is allowed to
|
||||||
generate PPPM parameters automatically. If set to {no}, parameters have
|
generate PPPM parameters automatically. If set to {no}, parameters have
|
||||||
to be specified using the {gewald/disp}, {mesh/disp},
|
to be specified using the {gewald/disp}, {mesh/disp},
|
||||||
{force/disp/real} or {force/disp/kspace} keywords, or
|
{force/disp/real} or {force/disp/kspace} keywords, or
|
||||||
|
|||||||
@ -131,7 +131,7 @@ reduce force aliasing errors and increase the accuracy of the method
|
|||||||
for a given mesh size. Or a coarser mesh can be used for the same
|
for a given mesh size. Or a coarser mesh can be used for the same
|
||||||
target accuracy, which saves CPU time. However, there is a trade-off
|
target accuracy, which saves CPU time. However, there is a trade-off
|
||||||
since FFTs on two meshes are now performed which increases the
|
since FFTs on two meshes are now performed which increases the
|
||||||
compuation required. See "(Cerutti)"_#Cerutti, "(Neelov)"_#Neelov,
|
computation required. See "(Cerutti)"_#Cerutti, "(Neelov)"_#Neelov,
|
||||||
and "(Hockney)"_#Hockney for details of the method.
|
and "(Hockney)"_#Hockney for details of the method.
|
||||||
|
|
||||||
For high relative accuracy, using staggered PPPM allows the mesh size
|
For high relative accuracy, using staggered PPPM allows the mesh size
|
||||||
@ -174,7 +174,7 @@ using the compiler switch -DFFT_SINGLE for the FFT_INC setting in your
|
|||||||
lo-level Makefile. This setting also changes some of the PPPM
|
lo-level Makefile. This setting also changes some of the PPPM
|
||||||
operations (e.g. mapping charge to mesh and interpolating electric
|
operations (e.g. mapping charge to mesh and interpolating electric
|
||||||
fields to particles) to be performed in single precision. This option
|
fields to particles) to be performed in single precision. This option
|
||||||
can speed-up long-range calulations, particularly in parallel or on
|
can speed-up long-range calculations, particularly in parallel or on
|
||||||
GPUs. The use of the -DFFT_SINGLE flag is discussed in "this
|
GPUs. The use of the -DFFT_SINGLE flag is discussed in "this
|
||||||
section"_Section_start.html#start_2_4 of the manual. MSM does not
|
section"_Section_start.html#start_2_4 of the manual. MSM does not
|
||||||
currently support the -DFFT_SINGLE compiler switch.
|
currently support the -DFFT_SINGLE compiler switch.
|
||||||
@ -233,7 +233,7 @@ simulation cell. One way to handle this issue if you have a long
|
|||||||
simulation where the box size changes dramatically, is to break it
|
simulation where the box size changes dramatically, is to break it
|
||||||
into shorter simulations (multiple "run"_run.html commands). This
|
into shorter simulations (multiple "run"_run.html commands). This
|
||||||
works because the grid size is re-computed at the beginning of each
|
works because the grid size is re-computed at the beginning of each
|
||||||
run. Another way to ensure the descired accuracy requirement is met
|
run. Another way to ensure the described accuracy requirement is met
|
||||||
is to run a short simulation at the maximum expected tilt or length,
|
is to run a short simulation at the maximum expected tilt or length,
|
||||||
note the required grid size, and then use the
|
note the required grid size, and then use the
|
||||||
"kspace_modify"_kspace_modify.html {mesh} command to manually set the
|
"kspace_modify"_kspace_modify.html {mesh} command to manually set the
|
||||||
@ -255,7 +255,7 @@ are estimated using equations 33 and 46 of "(Wang)"_#Wang.
|
|||||||
|
|
||||||
See the "kspace_modify"_kspace_modify.html command for additional
|
See the "kspace_modify"_kspace_modify.html command for additional
|
||||||
options of the K-space solvers that can be set, including a {force}
|
options of the K-space solvers that can be set, including a {force}
|
||||||
option for setting an absoulte RMS error in forces, as opposed to a
|
option for setting an absolute RMS error in forces, as opposed to a
|
||||||
relative RMS error.
|
relative RMS error.
|
||||||
|
|
||||||
:line
|
:line
|
||||||
|
|||||||
@ -48,7 +48,7 @@ soft"_pair_soft.html potential can be used to un-overlap atoms while
|
|||||||
running dynamics.
|
running dynamics.
|
||||||
|
|
||||||
Note that you can minimize some atoms in the system while holding the
|
Note that you can minimize some atoms in the system while holding the
|
||||||
coordiates of other atoms fixed by applying "fix
|
coordinates of other atoms fixed by applying "fix
|
||||||
setforce"_fix_setforce.html to the other atoms. See a fuller
|
setforce"_fix_setforce.html to the other atoms. See a fuller
|
||||||
discussion of using fixes while minimizing below.
|
discussion of using fixes while minimizing below.
|
||||||
|
|
||||||
@ -58,7 +58,7 @@ which atom coordinates are changed. An inner iteration is then
|
|||||||
performed using a line search algorithm. The line search typically
|
performed using a line search algorithm. The line search typically
|
||||||
evaluates forces and energies several times to set new coordinates.
|
evaluates forces and energies several times to set new coordinates.
|
||||||
Currently, a backtracking algorithm is used which may not be optimal
|
Currently, a backtracking algorithm is used which may not be optimal
|
||||||
in terms of the number of force evaulations performed, but appears to
|
in terms of the number of force evaluations performed, but appears to
|
||||||
be more robust than previous line searches we've tried. The
|
be more robust than previous line searches we've tried. The
|
||||||
backtracking method is described in Nocedal and Wright's Numerical
|
backtracking method is described in Nocedal and Wright's Numerical
|
||||||
Optimization (Procedure 3.1 on p 41).
|
Optimization (Procedure 3.1 on p 41).
|
||||||
|
|||||||
@ -166,7 +166,7 @@ neighbor list building is performed on the CPU. GPU neighbor list
|
|||||||
building currently cannot be used with a triclinic box. GPU neighbor
|
building currently cannot be used with a triclinic box. GPU neighbor
|
||||||
list calculation currently cannot be used with
|
list calculation currently cannot be used with
|
||||||
"hybrid"_pair_hybrid.html pair styles. GPU neighbor lists are not
|
"hybrid"_pair_hybrid.html pair styles. GPU neighbor lists are not
|
||||||
compatible with comannds that are not GPU-enabled. When a non-GPU
|
compatible with commands that are not GPU-enabled. When a non-GPU
|
||||||
enabled command requires a neighbor list, it will also be built on the
|
enabled command requires a neighbor list, it will also be built on the
|
||||||
CPU. In these cases, it will typically be more efficient to only use
|
CPU. In these cases, it will typically be more efficient to only use
|
||||||
CPU neighbor list builds.
|
CPU neighbor list builds.
|
||||||
|
|||||||
@ -68,7 +68,7 @@ See the "pair_coeff"_pair_coeff.html doc page for alternate ways to
|
|||||||
specify the path for the potential file.
|
specify the path for the potential file.
|
||||||
|
|
||||||
As an example, the potentials/AlCu.adp file, included in the
|
As an example, the potentials/AlCu.adp file, included in the
|
||||||
potentials directory of the LAMMPS distrbution, is an extended {setfl}
|
potentials directory of the LAMMPS distribution, is an extended {setfl}
|
||||||
file which has tabulated ADP values for w elements and their alloy
|
file which has tabulated ADP values for w elements and their alloy
|
||||||
interactions: Cu and Al. If your LAMMPS simulation has 4 atoms types
|
interactions: Cu and Al. If your LAMMPS simulation has 4 atoms types
|
||||||
and you want the 1st 3 to be Al, and the 4th to be Cu, you would use
|
and you want the 1st 3 to be Al, and the 4th to be Cu, you would use
|
||||||
|
|||||||
@ -34,7 +34,7 @@ non-linear regression model.
|
|||||||
The method implements the recently proposed machine learning access to
|
The method implements the recently proposed machine learning access to
|
||||||
atomic forces as discussed extensively in the following publications -
|
atomic forces as discussed extensively in the following publications -
|
||||||
"(Botu1)"_#Botu2015adaptive and "(Botu2)"_#Botu2015learning. The premise
|
"(Botu1)"_#Botu2015adaptive and "(Botu2)"_#Botu2015learning. The premise
|
||||||
of the method is to map the atomic enviornment numerically into a
|
of the method is to map the atomic environment numerically into a
|
||||||
fingerprint, and use machine learning methods to create a mapping to the
|
fingerprint, and use machine learning methods to create a mapping to the
|
||||||
vectorial atomic forces.
|
vectorial atomic forces.
|
||||||
|
|
||||||
|
|||||||
@ -73,7 +73,7 @@ more instructions on how to use the accelerated styles effectively.
|
|||||||
|
|
||||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, coeffiecients must be specified.
|
For atom type pairs I,J and I != J, coefficients must be specified.
|
||||||
No default mixing rules are used.
|
No default mixing rules are used.
|
||||||
|
|
||||||
This pair style does not support the "pair_modify"_pair_modify.html shift
|
This pair style does not support the "pair_modify"_pair_modify.html shift
|
||||||
|
|||||||
@ -59,7 +59,7 @@ computed and summed. If the distance is not within the cutoff, no
|
|||||||
interactions between the body and point particle are computed.
|
interactions between the body and point particle are computed.
|
||||||
|
|
||||||
The interaction between two sub-particles, or a sub-particle and point
|
The interaction between two sub-particles, or a sub-particle and point
|
||||||
particle, or betwee two point particles is computed as a Lennard-Jones
|
particle, or between two point particles is computed as a Lennard-Jones
|
||||||
interaction, using the standard formula
|
interaction, using the standard formula
|
||||||
|
|
||||||
:c,image(Eqs/pair_lj.jpg)
|
:c,image(Eqs/pair_lj.jpg)
|
||||||
|
|||||||
@ -78,8 +78,8 @@ levels of the recursive representations for both the sigma and the pi
|
|||||||
bond-orders. Bond-order terms can be understood in terms of molecular
|
bond-orders. Bond-order terms can be understood in terms of molecular
|
||||||
orbital hopping paths based upon the Cyrot-Lackmann theorem
|
orbital hopping paths based upon the Cyrot-Lackmann theorem
|
||||||
("Pettifor_1"_#Pettifor_1). The sigma bond-order with a half-full
|
("Pettifor_1"_#Pettifor_1). The sigma bond-order with a half-full
|
||||||
valence shell is used to interpolate the bond-order expressiont that
|
valence shell is used to interpolate the bond-order expression that
|
||||||
incorporated explicite valance band filling. This pi bond-order
|
incorporated explicit valance band filling. This pi bond-order
|
||||||
expression also contains also contains a three-member ring term that
|
expression also contains also contains a three-member ring term that
|
||||||
allows implementation of an asymmetric density of states, which helps
|
allows implementation of an asymmetric density of states, which helps
|
||||||
to either stabilize or destabilize close-packed structures. The pi
|
to either stabilize or destabilize close-packed structures. The pi
|
||||||
|
|||||||
@ -127,7 +127,7 @@ summation method, described in "Wolf"_#Wolf, given by:
|
|||||||
:c,image(Eqs/pair_coul_wolf.jpg)
|
:c,image(Eqs/pair_coul_wolf.jpg)
|
||||||
|
|
||||||
where {alpha} is the damping parameter, and erc() and erfc() are
|
where {alpha} is the damping parameter, and erc() and erfc() are
|
||||||
error-fuction and complementary error-function terms. This potential
|
error-function and complementary error-function terms. This potential
|
||||||
is essentially a short-range, spherically-truncated,
|
is essentially a short-range, spherically-truncated,
|
||||||
charge-neutralized, shifted, pairwise {1/r} summation. With a
|
charge-neutralized, shifted, pairwise {1/r} summation. With a
|
||||||
manipulation of adding and substracting a self term (for i = j) to the
|
manipulation of adding and substracting a self term (for i = j) to the
|
||||||
@ -135,7 +135,7 @@ first and second term on the right-hand-side, respectively, and a
|
|||||||
small enough {alpha} damping parameter, the second term shrinks and
|
small enough {alpha} damping parameter, the second term shrinks and
|
||||||
the potential becomes a rapidly-converging real-space summation. With
|
the potential becomes a rapidly-converging real-space summation. With
|
||||||
a long enough cutoff and small enough alpha parameter, the energy and
|
a long enough cutoff and small enough alpha parameter, the energy and
|
||||||
forces calcluated by the Wolf summation method approach those of the
|
forces calculated by the Wolf summation method approach those of the
|
||||||
Ewald sum. So it is a means of getting effective long-range
|
Ewald sum. So it is a means of getting effective long-range
|
||||||
interactions with a short-range potential.
|
interactions with a short-range potential.
|
||||||
|
|
||||||
|
|||||||
@ -48,7 +48,7 @@ Examples of the use of this type of Coulomb interaction include implicit
|
|||||||
solvent simulations of salt ions
|
solvent simulations of salt ions
|
||||||
"(Lenart)"_#Lenart and of ionic surfactants "(Jusufi)"_#Jusufi.
|
"(Lenart)"_#Lenart and of ionic surfactants "(Jusufi)"_#Jusufi.
|
||||||
Note that this potential is only reasonable for implicit solvent simulations
|
Note that this potential is only reasonable for implicit solvent simulations
|
||||||
and in combiantion with coul/cut or coul/long. It is also usually combined
|
and in combination with coul/cut or coul/long. It is also usually combined
|
||||||
with gauss/cut, see "(Lenart)"_#Lenart or "(Jusufi)"_#Jusufi.
|
with gauss/cut, see "(Lenart)"_#Lenart or "(Jusufi)"_#Jusufi.
|
||||||
|
|
||||||
The following coefficients must be defined for each pair of atom
|
The following coefficients must be defined for each pair of atom
|
||||||
|
|||||||
@ -88,7 +88,7 @@ cutoff is used. Note that sigma is set equal to sqrt(2 T gamma),
|
|||||||
where T is the temperature set by the "pair_style"_pair_style.html
|
where T is the temperature set by the "pair_style"_pair_style.html
|
||||||
command so it does not need to be specified.
|
command so it does not need to be specified.
|
||||||
|
|
||||||
For style {dpd/tstat}, the coefficiencts defined for each pair of
|
For style {dpd/tstat}, the coefficients defined for each pair of
|
||||||
atoms types via the "pair_coeff"_pair_coeff.html command is the same,
|
atoms types via the "pair_coeff"_pair_coeff.html command is the same,
|
||||||
except that A is not included.
|
except that A is not included.
|
||||||
|
|
||||||
|
|||||||
@ -273,7 +273,7 @@ style. However the DYNAMO {setfl} file must has two
|
|||||||
lines added to it, at the end of the file:
|
lines added to it, at the end of the file:
|
||||||
|
|
||||||
line 1: Comment line (ignored)
|
line 1: Comment line (ignored)
|
||||||
line 2: N Coefficient0 Coefficient1 ... CoeffincientN :ul
|
line 2: N Coefficient0 Coefficient1 ... CoefficientN :ul
|
||||||
|
|
||||||
The last line begins with the degree {N} of the polynomial function
|
The last line begins with the degree {N} of the polynomial function
|
||||||
{h(x)} that modifies the cross interaction between A and B elements.
|
{h(x)} that modifies the cross interaction between A and B elements.
|
||||||
|
|||||||
@ -107,7 +107,7 @@ This can be used when an {eim} potential is used as part of the
|
|||||||
that will be used with other potentials.
|
that will be used with other potentials.
|
||||||
|
|
||||||
The ffield.eim file in the {potentials} directory of the LAMMPS
|
The ffield.eim file in the {potentials} directory of the LAMMPS
|
||||||
distribution is formated as follows:
|
distribution is formatted as follows:
|
||||||
|
|
||||||
Lines starting with # are comments and are ignored by LAMMPS. Lines
|
Lines starting with # are comments and are ignored by LAMMPS. Lines
|
||||||
starting with "global:" include three global values. The first value
|
starting with "global:" include three global values. The first value
|
||||||
|
|||||||
@ -107,7 +107,7 @@ hydrogen types to be assigned to the same donor/acceptor type pair.
|
|||||||
For other pair_styles, if the pair_coeff command is re-used for the
|
For other pair_styles, if the pair_coeff command is re-used for the
|
||||||
same I.J type pair, the settings for that type pair are overwritten.
|
same I.J type pair, the settings for that type pair are overwritten.
|
||||||
For the hydrogen bond potentials this is not the case; the settings
|
For the hydrogen bond potentials this is not the case; the settings
|
||||||
are cummulative. This means the only way to turn off a previous
|
are cumulative. This means the only way to turn off a previous
|
||||||
setting, is to re-use the pair_style command and start over.
|
setting, is to re-use the pair_style command and start over.
|
||||||
|
|
||||||
For the {hbond/dreiding/lj} style the list of coefficients is as
|
For the {hbond/dreiding/lj} style the list of coefficients is as
|
||||||
|
|||||||
@ -189,7 +189,7 @@ potentials.
|
|||||||
|
|
||||||
Different force fields (e.g. CHARMM vs AMBER) may have different rules
|
Different force fields (e.g. CHARMM vs AMBER) may have different rules
|
||||||
for applying weightings that change the strength of pairwise
|
for applying weightings that change the strength of pairwise
|
||||||
interactions bewteen pairs of atoms that are also 1-2, 1-3, and 1-4
|
interactions between pairs of atoms that are also 1-2, 1-3, and 1-4
|
||||||
neighbors in the molecular bond topology, as normally set by the
|
neighbors in the molecular bond topology, as normally set by the
|
||||||
"special_bonds"_special_bonds.html command. Different weights can be
|
"special_bonds"_special_bonds.html command. Different weights can be
|
||||||
assigned to different pair hybrid sub-styles via the "pair_modify
|
assigned to different pair hybrid sub-styles via the "pair_modify
|
||||||
|
|||||||
@ -46,7 +46,7 @@ model. You should get an error or warning message from either LAMMPS
|
|||||||
or KIM if there is an incompatibility.
|
or KIM if there is an incompatibility.
|
||||||
|
|
||||||
The argument {printflag} is optional. If it is set to a non-zero
|
The argument {printflag} is optional. If it is set to a non-zero
|
||||||
value then a KIM dsecriptor file is printed when KIM is invoked. This
|
value then a KIM descriptor file is printed when KIM is invoked. This
|
||||||
can be useful for debugging. The default is to not print this file.
|
can be useful for debugging. The default is to not print this file.
|
||||||
|
|
||||||
Only a single pair_coeff command is used with the {kim} style which
|
Only a single pair_coeff command is used with the {kim} style which
|
||||||
|
|||||||
@ -39,7 +39,7 @@ function of the line segment length and the specified sub-particle
|
|||||||
size for that particle type. If a line segment has a length L and is
|
size for that particle type. If a line segment has a length L and is
|
||||||
of type I, then the number of spheres N that represent the segment is
|
of type I, then the number of spheres N that represent the segment is
|
||||||
calculated as N = L/sizeI, rounded up to an integer value. Thus if L
|
calculated as N = L/sizeI, rounded up to an integer value. Thus if L
|
||||||
is not evenly divisibly by sizeI, N is incremented to include one
|
is not evenly divisible by sizeI, N is incremented to include one
|
||||||
extra sphere. The centers of the spheres are spaced equally along the
|
extra sphere. The centers of the spheres are spaced equally along the
|
||||||
line segment. Imagine N+1 equally-space points, which include the 2
|
line segment. Imagine N+1 equally-space points, which include the 2
|
||||||
end points of the segment. The sphere centers are halfway between
|
end points of the segment. The sphere centers are halfway between
|
||||||
@ -48,7 +48,7 @@ each pair of points.
|
|||||||
The LJ interaction between 2 spheres on different line segments (or a
|
The LJ interaction between 2 spheres on different line segments (or a
|
||||||
sphere on a line segment and a point particles) is computed with
|
sphere on a line segment and a point particles) is computed with
|
||||||
sub-particle epsilon, sigma, and cutoff values that are set by the
|
sub-particle epsilon, sigma, and cutoff values that are set by the
|
||||||
pair_coeff command, as described below. If the distance bewteen the 2
|
pair_coeff command, as described below. If the distance between the 2
|
||||||
spheres is greater than the sub-particle cutoff, there is no
|
spheres is greater than the sub-particle cutoff, there is no
|
||||||
interaction. This means that some pairs of sub-particles on 2 line
|
interaction. This means that some pairs of sub-particles on 2 line
|
||||||
segments may interact, but others may not.
|
segments may interact, but others may not.
|
||||||
@ -90,7 +90,7 @@ The {sizeI} and {sizeJ} coefficients are the sub-particle sizes for
|
|||||||
line particles of type I and type J. They are used to define the N
|
line particles of type I and type J. They are used to define the N
|
||||||
sub-particles per segment as described above. These coefficients are
|
sub-particles per segment as described above. These coefficients are
|
||||||
actually stored on a per-type basis. Thus if there are multiple
|
actually stored on a per-type basis. Thus if there are multiple
|
||||||
pair_coeff commmands that involve type I, as either the first or
|
pair_coeff commands that involve type I, as either the first or
|
||||||
second atom type, you should use consistent values for sizeI or sizeJ
|
second atom type, you should use consistent values for sizeI or sizeJ
|
||||||
in all of them. If you do not do this, the last value specified for
|
in all of them. If you do not do this, the last value specified for
|
||||||
sizeI will apply to all segments of type I. If typeI or typeJ refers
|
sizeI will apply to all segments of type I. If typeI or typeJ refers
|
||||||
@ -112,7 +112,7 @@ cutoff is used.
|
|||||||
|
|
||||||
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
||||||
|
|
||||||
For atom type pairs I,J and I != J, coeffiecients must be specified.
|
For atom type pairs I,J and I != J, coefficients must be specified.
|
||||||
No default mixing rules are used.
|
No default mixing rules are used.
|
||||||
|
|
||||||
This pair style does not support the "pair_modify"_pair_modify.html
|
This pair style does not support the "pair_modify"_pair_modify.html
|
||||||
|
|||||||
@ -106,7 +106,7 @@ pair_coeff 1 1 1.0 9.5 :pre
|
|||||||
The {lj/cut/soft} style and substyles compute the 12/6 Lennard-Jones
|
The {lj/cut/soft} style and substyles compute the 12/6 Lennard-Jones
|
||||||
and Coulomb potential modified by a soft core, in order to avoid
|
and Coulomb potential modified by a soft core, in order to avoid
|
||||||
singularities during free energy calculations when sites are created
|
singularities during free energy calculations when sites are created
|
||||||
or anihilated "(Beutler)"_#Beutler,
|
or annihilated "(Beutler)"_#Beutler,
|
||||||
|
|
||||||
:c,image(Eqs/pair_lj_soft.jpg)
|
:c,image(Eqs/pair_lj_soft.jpg)
|
||||||
|
|
||||||
@ -124,7 +124,7 @@ pair potentiel is identical to a Lennard-Jones term or a Coulomb term
|
|||||||
or a combination of both. When lambda = 0 the interactions are
|
or a combination of both. When lambda = 0 the interactions are
|
||||||
deactivated. The transition between these two extrema is smoothed by a
|
deactivated. The transition between these two extrema is smoothed by a
|
||||||
soft repulsive core in order to avoid singularities in potential
|
soft repulsive core in order to avoid singularities in potential
|
||||||
energy and forces when sites are created or anihilated and can overlap
|
energy and forces when sites are created or annihilated and can overlap
|
||||||
"(Beutler)"_#Beutler.
|
"(Beutler)"_#Beutler.
|
||||||
|
|
||||||
The paratemers n, alpha_LJ and alpha_C are set in the
|
The paratemers n, alpha_LJ and alpha_C are set in the
|
||||||
@ -192,7 +192,7 @@ in several water models).
|
|||||||
NOTES: When using the core-softed Coulomb potentials with long-range
|
NOTES: When using the core-softed Coulomb potentials with long-range
|
||||||
solvers ({coul/long/soft}, {lj/cut/coul/long/soft}, etc.) in a free
|
solvers ({coul/long/soft}, {lj/cut/coul/long/soft}, etc.) in a free
|
||||||
energy calculation in which sites holding electrostatic charges are
|
energy calculation in which sites holding electrostatic charges are
|
||||||
being created or anihilated (using "fix adapt/fep"_fix_adapt_fep.html
|
being created or annihilated (using "fix adapt/fep"_fix_adapt_fep.html
|
||||||
and "compute fep"_compute_fep.html) it is important to adapt both the
|
and "compute fep"_compute_fep.html) it is important to adapt both the
|
||||||
lambda activation parameter (from 0 to 1, or the reverse) and the
|
lambda activation parameter (from 0 to 1, or the reverse) and the
|
||||||
value of the charge (from 0 to its final value, or the reverse). This
|
value of the charge (from 0 to its final value, or the reverse). This
|
||||||
|
|||||||
@ -140,5 +140,5 @@ for more info.
|
|||||||
|
|
||||||
:link(Lenosky)
|
:link(Lenosky)
|
||||||
[(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
|
[(Lenosky)] Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
|
||||||
Kress, Modelling Simulation Materials Science Enginerring, 8, 825
|
Kress, Modelling Simulation Materials Science Engineering, 8, 825
|
||||||
(2000).
|
(2000).
|
||||||
|
|||||||
@ -57,7 +57,7 @@ cutoff specified in the pair_style command is used.
|
|||||||
|
|
||||||
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
||||||
and cutoff distance for all of the mie/cut pair styles can be mixed.
|
and cutoff distance for all of the mie/cut pair styles can be mixed.
|
||||||
If not explicity defined, both the repulsive and attractive gamma
|
If not explicitly defined, both the repulsive and attractive gamma
|
||||||
exponents for different atoms will be calculated following the same
|
exponents for different atoms will be calculated following the same
|
||||||
mixing rule defined for distances. The default mix value is
|
mixing rule defined for distances. The default mix value is
|
||||||
{geometric}. See the "pair_modify" command for details.
|
{geometric}. See the "pair_modify" command for details.
|
||||||
|
|||||||
@ -80,7 +80,7 @@ the {morse} and {morse/smooth/linear} styles.
|
|||||||
The {morse/soft} variant is similar to the {lj/cut/soft} pair style
|
The {morse/soft} variant is similar to the {lj/cut/soft} pair style
|
||||||
in that it modifies the potential at short range to have a soft core.
|
in that it modifies the potential at short range to have a soft core.
|
||||||
This helps to avoid singularities during free energy calculation in
|
This helps to avoid singularities during free energy calculation in
|
||||||
which sites are created or anihilated. The formula differs from that
|
which sites are created or annihilated. The formula differs from that
|
||||||
of {lj/cut/soft}, and is instead given by:
|
of {lj/cut/soft}, and is instead given by:
|
||||||
|
|
||||||
:c,image(Eqs/pair_morse_soft.jpg)
|
:c,image(Eqs/pair_morse_soft.jpg)
|
||||||
|
|||||||
@ -68,7 +68,7 @@ A12 specifies the energy prefactor which depends on the types of the
|
|||||||
two interacting particles.
|
two interacting particles.
|
||||||
|
|
||||||
For ellipsoid/ellipsoid interactions, the interaction is computed by
|
For ellipsoid/ellipsoid interactions, the interaction is computed by
|
||||||
the formulas in the supplementary docuement referenced above. A12 is
|
the formulas in the supplementary document referenced above. A12 is
|
||||||
the Hamaker constant as described in "(Everaers)"_#Everaers. In LJ
|
the Hamaker constant as described in "(Everaers)"_#Everaers. In LJ
|
||||||
units:
|
units:
|
||||||
|
|
||||||
@ -79,7 +79,7 @@ composing the ellipsoids and epsilon_LJ determines the interaction
|
|||||||
strength of the spherical particles.
|
strength of the spherical particles.
|
||||||
|
|
||||||
For ellipsoid/LJ sphere interactions, the interaction is also computed
|
For ellipsoid/LJ sphere interactions, the interaction is also computed
|
||||||
by the formulas in the supplementary docuement referenced above. A12
|
by the formulas in the supplementary document referenced above. A12
|
||||||
has a modifed form (see "here"_PDF/pair_resquared_extra.pdf for
|
has a modifed form (see "here"_PDF/pair_resquared_extra.pdf for
|
||||||
details):
|
details):
|
||||||
|
|
||||||
|
|||||||
@ -36,7 +36,7 @@ atoms. This interactions depend on interatomic distance
|
|||||||
|
|
||||||
The parameters appearing in the upper expressions are set in the
|
The parameters appearing in the upper expressions are set in the
|
||||||
ffield.SMTBQ.Syst file where Syst corresponds to the selected system
|
ffield.SMTBQ.Syst file where Syst corresponds to the selected system
|
||||||
(e.g. field.SMTBQ.Al2O3). Exemples for TiO<sub>2</sub>,
|
(e.g. field.SMTBQ.Al2O3). Examples for TiO<sub>2</sub>,
|
||||||
Al<sub>2</sub>O<sub>3</sub> are provided. A single pair_coeff command
|
Al<sub>2</sub>O<sub>3</sub> are provided. A single pair_coeff command
|
||||||
is used with the SMTBQ styles which provides the path to the potential
|
is used with the SMTBQ styles which provides the path to the potential
|
||||||
file with parameters for needed elements. These are mapped to LAMMPS
|
file with parameters for needed elements. These are mapped to LAMMPS
|
||||||
|
|||||||
@ -20,7 +20,7 @@ pair_coeff * * 1.0 2.4 :pre
|
|||||||
[Description:]
|
[Description:]
|
||||||
|
|
||||||
The sph/heatconduction style computes heat transport between SPH particles.
|
The sph/heatconduction style computes heat transport between SPH particles.
|
||||||
The transport model is the diffusion euqation for the internal energy.
|
The transport model is the diffusion equation for the internal energy.
|
||||||
|
|
||||||
See "this PDF guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in
|
See "this PDF guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in
|
||||||
LAMMPS.
|
LAMMPS.
|
||||||
|
|||||||
@ -86,7 +86,7 @@ the beginning of a run. This means you must specify the number of
|
|||||||
types in your system accordingly; usually to be one larger than what
|
types in your system accordingly; usually to be one larger than what
|
||||||
would normally be the case, e.g. via the "create_box"_create_box.html
|
would normally be the case, e.g. via the "create_box"_create_box.html
|
||||||
or by changing the header in your "data file"_read_data.html. The
|
or by changing the header in your "data file"_read_data.html. The
|
||||||
ficitious "bond particles" are inserted at the beginning of the run,
|
fictitious "bond particles" are inserted at the beginning of the run,
|
||||||
and serve as placeholders that define the position of the bonds. This
|
and serve as placeholders that define the position of the bonds. This
|
||||||
allows neighbor lists to be constructed and pairwise interactions to
|
allows neighbor lists to be constructed and pairwise interactions to
|
||||||
be computed in almost the same way as is done for actual particles.
|
be computed in almost the same way as is done for actual particles.
|
||||||
|
|||||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user