From e86cb77378e8ab46f84241ba6c1acb111ebf6a9e Mon Sep 17 00:00:00 2001 From: athomps Date: Tue, 3 Jul 2012 23:19:41 +0000 Subject: [PATCH] Updated error message in fix nvt/npt/nph git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8474 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/fix_box_relax.cpp | 2 +- src/fix_box_relax.h | 12 ++++++++++++ 2 files changed, 13 insertions(+), 1 deletion(-) diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp index 2e4c304917..1660b20b1f 100644 --- a/src/fix_box_relax.cpp +++ b/src/fix_box_relax.cpp @@ -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 " diff --git a/src/fix_box_relax.h b/src/fix_box_relax.h index ecf795c593..fb5e00b65a 100644 --- a/src/fix_box_relax.h +++ b/src/fix_box_relax.h @@ -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.