IMPORTANT NOTE: Fix deform has an option for remapping either atom coordinates or velocities to the changing -simulation box. To use this compute, fix deform should NOT remap atom -positions, but rather should let atoms respond to the changing box by -adjusting their own velocities (or let fix deform remap the atom -velocities). If fix deform does remap atom positions, their velocity -is not changed, and thus they do not have the streaming velocity -assumed by this compute. LAMMPS will warn you if the fix deform -setting is not consistent with this compute. +simulation box. When using this compute in conjunction with a +deforming box, fix deform should NOT remap atom positions, but rather +should let atoms respond to the changing box by adjusting their own +velocities (or let fix deform remap the atom +velocities, see it's remap option). If fix deform does remap atom +positions, then they appear to move with the box but their velocity is +not changed, and thus they do NOT have the streaming velocity assumed +by this compute. LAMMPS will warn you if fix deform is defined and +its remap setting is not consistent with this compute.
The temperature is calculated by the formula KE = dim/2 N k T, where KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2), diff --git a/doc/compute_temp_deform.txt b/doc/compute_temp_deform.txt index d0ddc343df..c78b48cfc1 100644 --- a/doc/compute_temp_deform.txt +++ b/doc/compute_temp_deform.txt @@ -43,13 +43,15 @@ velocity which is used to compute the temperature. IMPORTANT NOTE: "Fix deform"_fix_deform.html has an option for remapping either atom coordinates or velocities to the changing -simulation box. To use this compute, fix deform should NOT remap atom -positions, but rather should let atoms respond to the changing box by -adjusting their own velocities (or let fix deform remap the atom -velocities). If fix deform does remap atom positions, their velocity -is not changed, and thus they do not have the streaming velocity -assumed by this compute. LAMMPS will warn you if the fix deform -setting is not consistent with this compute. +simulation box. When using this compute in conjunction with a +deforming box, fix deform should NOT remap atom positions, but rather +should let atoms respond to the changing box by adjusting their own +velocities (or let "fix deform"_fix_deform.html remap the atom +velocities, see it's remap option). If fix deform does remap atom +positions, then they appear to move with the box but their velocity is +not changed, and thus they do NOT have the streaming velocity assumed +by this compute. LAMMPS will warn you if fix deform is defined and +its remap setting is not consistent with this compute. The temperature is calculated by the formula KE = dim/2 N k T, where KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),