For all pressure styles, the simulation box stays rectangular in -shape. Parinello-Rahman boundary conditions (tilted box) are not +shape. Parinello-Rahman boundary conditions (tilted box) are not yet implemented in LAMMPS.
For all styles, the Pdamp parameter operates like the Tdamp diff --git a/doc/fix_npt.txt b/doc/fix_npt.txt index 27173ef32d..2f3244b9b5 100644 --- a/doc/fix_npt.txt +++ b/doc/fix_npt.txt @@ -104,7 +104,7 @@ is working. Typically a value between 0.2 to 2.0 is sufficient to damp oscillations after a few periods. For all pressure styles, the simulation box stays rectangular in -shape. Parinello-Rahman boundary conditions (tilted box) are not +shape. Parinello-Rahman boundary conditions (tilted box) are not yet implemented in LAMMPS. For all styles, the {Pdamp} parameter operates like the {Tdamp} diff --git a/doc/fix_npt_asphere.html b/doc/fix_npt_asphere.html index c2a129e00b..b85d70acdc 100644 --- a/doc/fix_npt_asphere.html +++ b/doc/fix_npt_asphere.html @@ -83,23 +83,26 @@ by the p-style argument. In each case, the desired pressure at each timestep is a ramped value during the run from the starting value to the end value.
-Style xyz means couple all 3 dimensions together when pressure is -computed (isotropic pressure), and dilate/contract the 3 dimensions +
Style xyz means couple all dimensions together when pressure is +computed (isotropic pressure), and dilate/contract the dimensions together.
Styles xy or yz or xz means that the 2 specified dimensions are coupled together, both for pressure computation and for dilation/contraction. The 3rd dimension dilates/contracts independently, using its pressure component as the driving force. +These styles cannot be used for a 2d simulation.
-For style aniso, all 3 dimensions dilate/contract independently -using their individual pressure components as the 3 driving forces. +
For style aniso, all dimensions dilate/contract independently using +their individual pressure components as the driving forces.
For any of the styles except xyz, any of the independent pressure components (e.g. z in xy, or any dimension in aniso) can have their target pressures (both start and stop values) specified as NULL. This means that no pressure control is applied to that dimension so -that the box dimension remains unchanged. +that the box dimension remains unchanged. For a 2d simulation the z +pressure components must be specified as NULL when using style +aniso.
In some cases (e.g. for solids) the pressure (volume) and/or temperature of the system can oscillate undesirably when a Nose/Hoover diff --git a/doc/fix_npt_asphere.txt b/doc/fix_npt_asphere.txt index 87afd896dc..745259154d 100755 --- a/doc/fix_npt_asphere.txt +++ b/doc/fix_npt_asphere.txt @@ -72,23 +72,26 @@ by the {p-style} argument. In each case, the desired pressure at each timestep is a ramped value during the run from the starting value to the end value. -Style {xyz} means couple all 3 dimensions together when pressure is -computed (isotropic pressure), and dilate/contract the 3 dimensions +Style {xyz} means couple all dimensions together when pressure is +computed (isotropic pressure), and dilate/contract the dimensions together. Styles {xy} or {yz} or {xz} means that the 2 specified dimensions are coupled together, both for pressure computation and for dilation/contraction. The 3rd dimension dilates/contracts independently, using its pressure component as the driving force. +These styles cannot be used for a 2d simulation. -For style {aniso}, all 3 dimensions dilate/contract independently -using their individual pressure components as the 3 driving forces. +For style {aniso}, all dimensions dilate/contract independently using +their individual pressure components as the driving forces. For any of the styles except {xyz}, any of the independent pressure components (e.g. z in {xy}, or any dimension in {aniso}) can have their target pressures (both start and stop values) specified as NULL. This means that no pressure control is applied to that dimension so -that the box dimension remains unchanged. +that the box dimension remains unchanged. For a 2d simulation the z +pressure components must be specified as NULL when using style +{aniso}. In some cases (e.g. for solids) the pressure (volume) and/or temperature of the system can oscillate undesirably when a Nose/Hoover