X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=config.default;fp=config.default;h=e9181be59348701d58c214abfb92d4700389f0ef;hb=3592f3b0cf641729566674a7cdfd8eff3f61f59a;hp=0bd26d244cf09ac26ac8ce20b52ff7d8a8cdc68c;hpb=d7f67c88195ab155f2737e57cc5e81973d3feb0c;p=physik%2Fposic.git

diff --git a/config.default b/config.default
index 0bd26d2..e9181be 100644
--- a/config.default
+++ b/config.default
@@ -22,14 +22,6 @@ pbc 1 1 1
 temperature 450.0
 pressure 0.0
 
-## ensemble control ##
-
-ectrl 100.0 100.0
-
-## equi ctrl ##
-
-equictrl 1.0 1.0
-
 ## initial lattice ##
 
 lattice diamond
@@ -38,31 +30,25 @@ element1 silicon
 #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 ##