Loading doc/src/Howto_barostat.txt +1 −1 Original line number Diff line number Diff line Loading @@ -19,7 +19,7 @@ barostat attempts to equilibrate the system to the requested T and/or P. Barostatting in LAMMPS is performed by "fixes"_fix.html. Two barosttating methods are currently available: Nose-Hoover (npt and barostatting methods are currently available: Nose-Hoover (npt and nph) and Berendsen: "fix npt"_fix_nh.html Loading doc/src/compute.txt +1 −1 Original line number Diff line number Diff line Loading @@ -309,7 +309,7 @@ compute"_Commands_compute.html doc page are followed by one or more of "temp/uef"_compute_temp_uef.html - "ti"_compute_ti.html - thermodynamic integration free energy values "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 auto-correlation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom "xrd"_compute_xrd.html - :ul Loading doc/src/compute_heat_flux.txt +2 −2 Original line number Diff line number Diff line Loading @@ -82,11 +82,11 @@ first term in the equation for J above. The heat flux can be output every so many timesteps (e.g. via the "thermo_style custom"_thermo_style.html command). Then as a post-processing operation, an autocorrelation can be performed, its post-processing operation, an auto-correlation can be performed, its integral estimated, and the Green-Kubo formula above evaluated. The "fix ave/correlate"_fix_ave_correlate.html command can calculate the autocorrelation. The trap() function in the the auto-correlation. The trap() function in the "variable"_variable.html command can calculate the integral. An example LAMMPS input script for solid Ar is appended below. The Loading doc/src/fix_ffl.txt +1 −1 Original line number Diff line number Diff line Loading @@ -82,7 +82,7 @@ sense, a restarted simulation should produce the same behavior. Note however that you should use a different seed each time you restart, otherwise the same sequence of random numbers will be used each time, which might lead to stochastic synchronization and subtle artefacts in the sampling. subtle artifacts in the sampling. This fix can ramp its target temperature over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the Loading doc/src/fix_gle.txt +1 −1 Original line number Diff line number Diff line Loading @@ -104,7 +104,7 @@ sense, a restarted simulation should produce the same behavior. Note however that you should use a different seed each time you restart, otherwise the same sequence of random numbers will be used each time, which might lead to stochastic synchronization and subtle artefacts in the sampling. subtle artifacts in the sampling. This fix can ramp its target temperature over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the Loading Loading
doc/src/Howto_barostat.txt +1 −1 Original line number Diff line number Diff line Loading @@ -19,7 +19,7 @@ barostat attempts to equilibrate the system to the requested T and/or P. Barostatting in LAMMPS is performed by "fixes"_fix.html. Two barosttating methods are currently available: Nose-Hoover (npt and barostatting methods are currently available: Nose-Hoover (npt and nph) and Berendsen: "fix npt"_fix_nh.html Loading
doc/src/compute.txt +1 −1 Original line number Diff line number Diff line Loading @@ -309,7 +309,7 @@ compute"_Commands_compute.html doc page are followed by one or more of "temp/uef"_compute_temp_uef.html - "ti"_compute_ti.html - thermodynamic integration free energy values "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 auto-correlation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom "xrd"_compute_xrd.html - :ul Loading
doc/src/compute_heat_flux.txt +2 −2 Original line number Diff line number Diff line Loading @@ -82,11 +82,11 @@ first term in the equation for J above. The heat flux can be output every so many timesteps (e.g. via the "thermo_style custom"_thermo_style.html command). Then as a post-processing operation, an autocorrelation can be performed, its post-processing operation, an auto-correlation can be performed, its integral estimated, and the Green-Kubo formula above evaluated. The "fix ave/correlate"_fix_ave_correlate.html command can calculate the autocorrelation. The trap() function in the the auto-correlation. The trap() function in the "variable"_variable.html command can calculate the integral. An example LAMMPS input script for solid Ar is appended below. The Loading
doc/src/fix_ffl.txt +1 −1 Original line number Diff line number Diff line Loading @@ -82,7 +82,7 @@ sense, a restarted simulation should produce the same behavior. Note however that you should use a different seed each time you restart, otherwise the same sequence of random numbers will be used each time, which might lead to stochastic synchronization and subtle artefacts in the sampling. subtle artifacts in the sampling. This fix can ramp its target temperature over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the Loading
doc/src/fix_gle.txt +1 −1 Original line number Diff line number Diff line Loading @@ -104,7 +104,7 @@ sense, a restarted simulation should produce the same behavior. Note however that you should use a different seed each time you restart, otherwise the same sequence of random numbers will be used each time, which might lead to stochastic synchronization and subtle artefacts in the sampling. subtle artifacts in the sampling. This fix can ramp its target temperature over multiple runs, using the {start} and {stop} keywords of the "run"_run.html command. See the Loading
