projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
added optimization flags + none-module compilation (speedup!)
[physik/posic.git]
/
config.default
diff --git
a/config.default
b/config.default
index
f221555
..
ecc87fc
100644
(file)
--- a/
config.default
+++ b/
config.default
@@
-4,8
+4,9
@@
## potential ##
## potential ##
-potential albe
+potential albe
14 6
cutoff 2.96
cutoff 2.96
+nnd 2.351
## integration algorithm ##
## integration algorithm ##
@@
-14,55
+15,41
@@
timestep 1.0
## simulation volume ##
## simulation volume ##
-volume
+volume
48.861 48.861 48.861
pbc 1 1 1
## temperature / pressure ##
pbc 1 1 1
## temperature / pressure ##
-temperature
450.0
+temperature
723
pressure 0.0
pressure 0.0
-## ensemble control ##
-
-eattrib 100.0 100.0
-
-## equi ctrl ##
-
-equictrl 1.0 1.0
-
## initial lattice ##
lattice diamond
#lattice zincblende
## initial lattice ##
lattice diamond
#lattice zincblende
-element1 silicon
-#element2 carbon
-fill lc 9 9 9
+element1 14
+element2 6
+fill lc 9 9 9 5.429
+
+## atom attributes ##
-aattr
ib all h
+aattr
t h123
## initial simulation run ##
prerun 100
avgskip 0
## initial simulation run ##
prerun 100
avgskip 0
-##
more stage
s ##
+##
system attributes, eg ensemble ctrl, equi ctrl, relaxation step
s ##
-# format:
-# stage <action> <attr>
-#
-# actions:
-#
-# ins_atoms <#insertions> <#atoms> <element> \
-# <#atom-attrib> <position>
-#
-# continue <#runs>
-#
-# anneal <#annealing-steps> <delta_t>
+sattr pctrl 100.0 tctrl 100.0 prelax 1.0 trelax 1.0 rsteps 100 avgrst 1
+
+## more stages ##
-stage ins_atoms 10 1 14
v h rand 0 0 0 11 11 11
-stage ins_atoms 1 1 6
v h rand 0 0 0 5.429 5.429 5.429
+stage ins_atoms 10 1 14
0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5 1.5
+stage ins_atoms 1 1 6
1 vh123 rand -2.715 -2.715 -2.715 2.715 2.715 2.715 1.5
stage continue 10000
stage continue 10000
-stage anneal 723 -1.0
+
#
stage anneal 723 -1.0
## report / log / visualization / save files ##
## report / log / visualization / save files ##