-# 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