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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof

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This commit is contained in:
Steve Plimpton
2017-03-23 15:31:27 -06:00
parent dcede304df
commit 44841f6891
42 changed files with 316 additions and 154 deletions
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2
examples/deposit/in.deposit.atom
View File

@ -23,7 +23,7 @@ region mobile block 0 5 0 5 2 INF
group mobile region mobile
compute add addatoms temp
compute_modify add dynamic yes extra 0
compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms nve
fix 2 mobile langevin 1.0 1.0 0.1 587283

2
examples/deposit/in.deposit.molecule
View File

@ -26,7 +26,7 @@ region mobile block 0 5 0 5 2 INF
group mobile region mobile
compute add addatoms temp
compute_modify add dynamic yes extra 0
compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms nve
fix 2 mobile langevin 0.1 0.1 0.1 587283

2
examples/deposit/in.deposit.molecule.shake
View File

@ -26,7 +26,7 @@ region mobile block 0 5 0 5 2 INF
group mobile region mobile
compute add addatoms temp
compute_modify add dynamic yes extra 0
compute_modify add dynamic/dof yes extra/dof 0
fix 1 addatoms nve
fix 2 mobile langevin 0.1 0.1 0.1 587283