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Commit JT 032019

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- moved gneb files from src/REPLICA to src/SPIN
- changed name of min/spin
- implemented read_param in min.cpp and min_spin.cpp
- set sp_flag tests in min_spin.cpp and neb_spin.cpp
This commit is contained in:
julient31
2019-03-20 10:41:36 -06:00
parent 0d4dbb8d73
commit 2cbf56846a
14 changed files with 133 additions and 50 deletions
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examples/SPIN/gneb/in.gneb.iron
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@ -55,7 +55,7 @@ variable u universe 1 2 3 4
#dump 1 all custom 100 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
dump 1 all custom 200 dump.$u type x y z c_outsp[1] c_outsp[2] c_outsp[3]
min_style spinmin
min_style spin
min_modify alpha_damp 1.0 discret_factor 10.0
neb/spin 1.0e-12 1.0e-12 50000 50000 10 final final.iron_spin
#neb/spin 1.0e-6 1.0e-6 1000 10 10 final final.iron_spin