mdrun iinit. untested + not working by now!

[physik/posic.git] / config.default

diff --git a/config.default b/config.default
index b9834a7..f221555 100644 (file)
--- a/config.default
+++ b/config.default
@@ -1,53 +1,75 @@
-# default configuration for a molecular dynamics run
-
 #
-# molecular dynamic variables
+# mdrun configuration file
 #
 
-# delta t in fs
-DELTA_T                1.0
+## potential ##
 
-# temperature in kelvin
-TEMP           298.0
+potential albe
+cutoff 2.96
 
-# t/p control
-BER_THERMO     1
-BER_BARO       0
+## integration algorithm ##
 
-#
-# lattice & atoms
-#
+intalgo verlet
+timestep 1.0
+
+## simulation volume ##
+
+volume 
+pbc 1 1 1
+
+## temperature / pressure ##
+
+temperature 450.0
+pressure 0.0
+
+## ensemble control ##
 
-# lattice/atom type
-L_TYPE         DIAMOND         Si      C
+eattrib 100.0 100.0
 
-# lattice constant in angstrom
-L_CONSTANT     4.359
+## equi ctrl ##
 
-# lattice offset in lattice constants
-L_OFFSET       0.125
+equictrl 1.0 1.0
 
-# fixed atoms
-FX     0       0
-FY     0       0
-FZ     0       0
+## initial lattice ##
 
-# atoms coupled to heat bath
-HX     0       0
-HY     0       0
-HZ     0       0
+lattice diamond
+#lattice zincblende
+element1 silicon
+#element2 carbon
+fill lc 9 9 9
 
+aattrib all h
+
+## initial simulation run ##
+
+prerun 100
+avgskip 0
+
+## more stages ##
+
+# format:
+# stage <action> <attr>
 #
-# simulation cell
+# actions:
 #
+# ins_atoms <#insertions> <#atoms> <element> \
+#           <#atom-attrib> <position>
+#
+# continue <#runs>
+#
+# anneal <#annealing-steps> <delta_t>
+
+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 continue 10000
+stage anneal 723 -1.0
 
-# size in lattice constants
-LC_COUNT_X     10
-LC_COUNT_Y     10
-LC_COUNT_Z     10
+## report / log / visualization / save files ##
 
-# periodic boundary conditions
-PER_BOUND_X    1
-PER_BOUND_Y    1
-PER_BOUND_Z    1
+elog 10
+tlog 10
+plog 10
+vlog 10
+save 100
+visualize 100