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Updated error message in fix nvt/npt/nph

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8474 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2012-07-03 23:19:41 +00:00
parent 194d503cd3
commit e86cb77378
2 changed files with 13 additions and 1 deletions
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2
src/fix_box_relax.cpp
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@ -260,7 +260,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
"Cannot use fix box/relax on a 2nd non-periodic dimension");
if (p_flag[5] && domain->yperiodic == 0)
error->all(FLERR,
"Cannot use fix box/relax on a 2nd non-periodic dimensio");
"Cannot use fix box/relax on a 2nd non-periodic dimension");
if (scaleyz == 1 && domain->zperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax "

12
src/fix_box_relax.h
View File

@ -125,6 +125,18 @@ When specifying an off-diagonal pressure component, the 2nd of the two
dimensions must be periodic. E.g. if the xy component is specified,
then the y dimension must be periodic.
E: Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension"
When specifying scaling on a tilt factor component, the 2nd of the two
dimensions must be periodic. E.g. if the xy component is specified,
then the y dimension must be periodic.
E: Cannot use fix box/relax with both relaxation and scaling on a tilt factor
When specifying scaling on a tilt factor component, that component can not
also be controlled by the barostat. E.g. if scalexy yes is specified and
also keyword tri or xy, this is wrong.
E: Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box
Only triclinic boxes can be used with off-diagonal pressure components.