From e559322b75732944c8eec87bddf37959d71c9bfd Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 18 Mar 2008 21:28:18 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1622 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/dipole/in.dipole | 5 +++-- src/compute_erotate_sphere.cpp | 2 +- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/examples/dipole/in.dipole b/examples/dipole/in.dipole index 483beed8c3..9984c30d00 100644 --- a/examples/dipole/in.dipole +++ b/examples/dipole/in.dipole @@ -22,12 +22,13 @@ pair_coeff * * 1.0 1.0 neighbor 0.3 bin neigh_modify delay 0 -fix 1 all nve/dipole +fix 1 all nve/sphere update dipole fix 2 all enforce2d timestep 0.005 -thermo_style dipole +compute erot all erotate/sphere +thermo_style custom step temp epair c_erot etotal press thermo 500 dump 1 all custom 200 dump.dipole tag type x y z mux muy muz diff --git a/src/compute_erotate_sphere.cpp b/src/compute_erotate_sphere.cpp index 2537bf88c5..4c5aa6d9be 100644 --- a/src/compute_erotate_sphere.cpp +++ b/src/compute_erotate_sphere.cpp @@ -65,7 +65,7 @@ void ComputeERotateSphere::init() for (int i = 1; i <= atom->ntypes; i++) { if (shape[i][0] != shape[i][1] || shape[i][0] != shape[i][2]) - error->all("Compute rotate requires spherical particle shapes"); + error->all("Compute erotate/sphere requires spherical particle shapes"); inertia[i] = 0.25*shape[i][0]*shape[i][0] * mass[i]; } }