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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-18 21:28:18 +00:00
parent 3fb2bc774f
commit e559322b75
2 changed files with 4 additions and 3 deletions
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5
examples/dipole/in.dipole
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@ -22,12 +22,13 @@ pair_coeff * * 1.0 1.0
neighbor 0.3 bin neighbor 0.3 bin
neigh_modify delay 0 neigh_modify delay 0
fix 1 all nve/dipole fix 1 all nve/sphere update dipole
fix 2 all enforce2d fix 2 all enforce2d
timestep 0.005 timestep 0.005
thermo_style dipole compute erot all erotate/sphere
thermo_style custom step temp epair c_erot etotal press
thermo 500 thermo 500
dump 1 all custom 200 dump.dipole tag type x y z mux muy muz dump 1 all custom 200 dump.dipole tag type x y z mux muy muz

2
src/compute_erotate_sphere.cpp
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@ -65,7 +65,7 @@ void ComputeERotateSphere::init()
for (int i = 1; i <= atom->ntypes; i++) { for (int i = 1; i <= atom->ntypes; i++) {
if (shape[i][0] != shape[i][1] || shape[i][0] != shape[i][2]) 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]; inertia[i] = 0.25*shape[i][0]*shape[i][0] * mass[i];
} }
} }