temperature 450.0
pressure 0.0
-## ensemble control ##
-
-ectrl 100.0 100.0
-
-## equi ctrl ##
-
-equictrl 1.0 1.0
-
## initial lattice ##
lattice diamond
#element2 carbon
fill lc 9 9 9
-aattr all h
+## atom attributes ##
+
+aattr t h123
## initial simulation run ##
prerun 100
avgskip 0
-## more stages ##
+## system attributes, eg ensemble ctrl, equi ctrl, relaxation steps ##
-# 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 anneal 723 -1.0
+#stage anneal 723 -1.0
## report / log / visualization / save files ##