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fixed compile errors, no testing yet!
[physik/posic.git]
/
config.default
diff --git
a/config.default
b/config.default
index
0bd26d2
..
e9181be
100644
(file)
--- a/
config.default
+++ b/
config.default
@@
-22,14
+22,6
@@
pbc 1 1 1
temperature 450.0
pressure 0.0
temperature 450.0
pressure 0.0
-## ensemble control ##
-
-ectrl 100.0 100.0
-
-## equi ctrl ##
-
-equictrl 1.0 1.0
-
## initial lattice ##
lattice diamond
## initial lattice ##
lattice diamond
@@
-38,31
+30,25
@@
element1 silicon
#element2 carbon
fill lc 9 9 9
#element2 carbon
fill lc 9 9 9
-aattr all h
+## atom attributes ##
+
+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
+stage ins_atoms 1 1 6
1 vh123
rand 0 0 0 5.429 5.429 5.429
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 ##