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Rename compute to entropy/atom

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This commit is contained in:
PabloPiaggi
2018-06-24 00:25:07 +02:00
parent b2e6863d93
commit 86519ce213
11 changed files with 64 additions and 60 deletions
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0
examples/USER/misc/pair_entropy/Na_MendelevM_2014.eam.fs → examples/USER/misc/entropy/Na_MendelevM_2014.eam.fs
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0
examples/USER/misc/pair_entropy/data.interface → examples/USER/misc/entropy/data.interface
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8
examples/USER/misc/pair_entropy/in.pairentropy → examples/USER/misc/entropy/in.entropy
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@ -16,13 +16,13 @@ neighbor 4. bin
# Define computes
# Global density, no average
compute 1 all pentropy/atom 0.25 7.75
compute 1 all entropy/atom 0.25 7.75
# Local density, no average
compute 2 all pentropy/atom 0.25 7.75 local yes
compute 2 all entropy/atom 0.25 7.75 local yes
# Global density, average over neighbors
compute 3 all pentropy/atom 0.25 7.75 avg yes 5.
compute 3 all entropy/atom 0.25 7.75 avg yes 5.
# Local density, average over neighbors
compute 4 all pentropy/atom 0.25 7.75 avg yes 5. local yes
compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes
dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4

24
examples/USER/misc/pair_entropy/log.pairentropy → examples/USER/misc/entropy/log.entropy
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@ -28,13 +28,13 @@ neighbor 4. bin
# Define computes
# Global density, no average
compute 1 all pentropy/atom 0.25 7.75
compute 1 all entropy/atom 0.25 7.75
# Local density, no average
compute 2 all pentropy/atom 0.25 7.75 local yes
compute 2 all entropy/atom 0.25 7.75 local yes
# Global density, average over neighbors
compute 3 all pentropy/atom 0.25 7.75 avg yes 5.
compute 3 all entropy/atom 0.25 7.75 avg yes 5.
# Local density, average over neighbors
compute 4 all pentropy/atom 0.25 7.75 avg yes 5. local yes
compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes
dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4
@ -43,10 +43,10 @@ fix 1 all nph x 1. 1. 10.
fix 2 all temp/csvr 350. 350. 0.1 64582
run 100000
WARNING: More than one compute pentropy/atom (../compute_pentropy_atom.cpp:138)
WARNING: More than one compute pentropy/atom (../compute_pentropy_atom.cpp:138)
WARNING: More than one compute pentropy/atom (../compute_pentropy_atom.cpp:138)
WARNING: More than one compute pentropy/atom (../compute_pentropy_atom.cpp:138)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138)
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -59,22 +59,22 @@ Neighbor list info ...
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
(2) compute pentropy/atom, perpetual
(2) compute entropy/atom, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
(3) compute pentropy/atom, perpetual, copy from (2)
(3) compute entropy/atom, perpetual, copy from (2)
attributes: full, newton on, ghost
pair build: copy
stencil: none
bin: none
(4) compute pentropy/atom, perpetual, copy from (2)
(4) compute entropy/atom, perpetual, copy from (2)
attributes: full, newton on, ghost
pair build: copy
stencil: none
bin: none
(5) compute pentropy/atom, perpetual, copy from (2)
(5) compute entropy/atom, perpetual, copy from (2)
attributes: full, newton on, ghost
pair build: copy
stencil: none