diff --git a/doc/src/fix_press_langevin.rst b/doc/src/fix_press_langevin.rst index 9401e035a3..01d66d08c6 100644 --- a/doc/src/fix_press_langevin.rst +++ b/doc/src/fix_press_langevin.rst @@ -16,13 +16,14 @@ Syntax .. parsed-literal:: one or more keyword value pairs may be appended - keyword = *iso* or *aniso* or *tri* *x* or *y* or *z* or *xy* or *xz* or *yz* or *couple* or *dilate* or *modulus* or *temp* + keyword = *iso* or *aniso* or *tri* or *x* or *y* or *z* or *xy* or *xz* or *yz* or *couple* or *dilate* or *modulus* or *temp* or *flip* *iso* or *aniso* or *tri* values = Pstart Pstop Pdamp Pstart,Pstop = scalar external pressure at start/end of run (pressure units) Pdamp = pressure damping parameter *x* or *y* or *z* or *xy* or *xz* or *yz* values = Pstart Pstop Pdamp Pstart,Pstop = external stress tensor component at start/end of run (pressure units) Pdamp = stress damping parameter + *flip* value = *yes* or *no* = allow or disallow box flips when it becomes highly skewed *couple* = *none* or *xyz* or *xy* or *yz* or *xz* *friction* value = Alpha friction value to apply to the barostat *temp* values = Tstart, Tstop @@ -177,6 +178,20 @@ shear pressure coupled with the tilt factors. ---------- +The *flip* keyword allows the tilt factors for a triclinic box to +exceed half the distance of the parallel box length, as discussed +below. If the *flip* value is set to *yes*, the bound is enforced by +flipping the box when it is exceeded. If the *flip* value is set to +*no*, the tilt will continue to change without flipping. Note that if +applied stress induces large deformations (e.g. in a liquid), this +means the box shape can tilt dramatically and LAMMPS will run less +efficiently, due to the large volume of communication needed to +acquire ghost atoms around a processor's irregular-shaped subdomain. +For extreme values of tilt, LAMMPS may also lose atoms and generate an +error. + +---------- + The *friction* keyword sets the friction parameter :math:`\alpha` in the equations of movement of the barostat. All the barostat use the same value.