X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=config.default;h=ecc87fc7b1651bcd8458c86f641f4adb84dc1e28;hp=b9834a79c8560024d2f5ce9eeb9f126ffda61c46;hb=HEAD;hpb=f142b360622fc2f3aa9088946fdcb9ef774905b0

diff --git a/config.default b/config.default
index b9834a7..ecc87fc 100644
--- a/config.default
+++ b/config.default
@@ -1,53 +1,62 @@
-# 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 14 6
+cutoff 2.96
+nnd 2.351
 
-# t/p control
-BER_THERMO	1
-BER_BARO	0
+## integration algorithm ##
 
-#
-# lattice & atoms
-#
+intalgo verlet
+timestep 1.0
 
-# lattice/atom type
-L_TYPE		DIAMOND		Si	C
+## simulation volume ##
 
-# lattice constant in angstrom
-L_CONSTANT	4.359
+volume 48.861 48.861 48.861
+pbc 1 1 1
 
-# lattice offset in lattice constants
-L_OFFSET	0.125
+## temperature / pressure ##
 
-# fixed atoms
-FX	0	0
-FY	0	0
-FZ	0	0
+temperature 723
+pressure 0.0
 
-# atoms coupled to heat bath
-HX	0	0
-HY	0	0
-HZ	0	0
+## initial lattice ##
 
-#
-# simulation cell
-#
+lattice diamond
+#lattice zincblende
+element1 14
+element2 6
+fill lc 9 9 9 5.429
+
+## atom attributes ##
+
+aattr t h123
+
+## initial simulation run ##
+
+prerun 100
+avgskip 0
+
+## system attributes, eg ensemble ctrl, equi ctrl, relaxation steps ##
+
+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 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5 1.5
+stage ins_atoms 1 1 6 1 vh123 rand -2.715 -2.715 -2.715 2.715 2.715 2.715 1.5
+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