From 9921249796c15417adefebf26f3d68a2fbe5961f Mon Sep 17 00:00:00 2001 From: athomps Date: Wed, 7 Apr 2010 18:33:22 +0000 Subject: [PATCH] Final changes to fix_box_relax and fix_nh git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3959 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/colloid/in.colloid | 3 ++- examples/ellipse/in.ellipse.gayberne | 3 ++- examples/ellipse/in.ellipse.resquared | 3 ++- examples/min/in.min.box | 4 ++-- 4 files changed, 8 insertions(+), 5 deletions(-) diff --git a/examples/colloid/in.colloid b/examples/colloid/in.colloid index 589b4478e3..27e6e32f4e 100644 --- a/examples/colloid/in.colloid +++ b/examples/colloid/in.colloid @@ -29,7 +29,8 @@ pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 -fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 +fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 & + mtk no pchain 0 tchain 1 fix 2 all enforce2d dump 1 all atom 200 dump.colloid diff --git a/examples/ellipse/in.ellipse.gayberne b/examples/ellipse/in.ellipse.gayberne index 870c7bfe2b..b739082994 100644 --- a/examples/ellipse/in.ellipse.gayberne +++ b/examples/ellipse/in.ellipse.gayberne @@ -47,7 +47,8 @@ dump 1 all custom 100 dump.ellipse.gayberne & #dump 1 all custom 100 dump.ellipse.resquared & # id type x y z quatw quati quatj quatk -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 & + mtk no pchain 0 tchain 1 fix 2 all enforce2d compute_modify 1_temp extra ${dof} diff --git a/examples/ellipse/in.ellipse.resquared b/examples/ellipse/in.ellipse.resquared index 2843dfd701..c7a2030f9e 100644 --- a/examples/ellipse/in.ellipse.resquared +++ b/examples/ellipse/in.ellipse.resquared @@ -47,7 +47,8 @@ timestep 0.002 dump 1 all custom 100 dump.ellipse.resquared & id type x y z quatw quati quatj quatk -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 & + mtk no pchain 0 tchain 1 fix 2 all enforce2d compute_modify 1_temp extra ${dof} diff --git a/examples/min/in.min.box b/examples/min/in.min.box index 9850309034..509d78d12e 100644 --- a/examples/min/in.min.box +++ b/examples/min/in.min.box @@ -36,9 +36,9 @@ dump_modify 1 every 25 thermo 50 minimize 1.0e-6 0.001 1000 10000 -fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 1000 +fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100 thermo_style custom step temp pe pxx pyy pxy min_modify line quadratic -minimize 0.0 1.0e-3 10000 100000 +minimize 0.0 1.0e-6 10000 100000