X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=config.h;h=9f04dbd6eb1a2217399b55f9da11eae5a8768224;hb=42cf5612e9b7a14314b5dd295d692ebe19ecd295;hp=c46bca1d26cf8fdc8d09d4766cf60f0eb9956eac;hpb=f939e7a6413390ca309302bb145434d68daeca10;p=physik%2Fposic.git

diff --git a/config.h b/config.h
index c46bca1..9f04dbd 100644
--- a/config.h
+++ b/config.h
@@ -5,19 +5,30 @@
 
 // simulation volume
 
-#define LCNTX		31
-#define LCNTY		31
-#define LCNTZ		31
+#define LCNTX		9
+#define LCNTY		9
+#define LCNTZ		9
+
+// initial lattice
+
+#define INIT_SI		// plain silicon
+//#define INIT_C		// plain diamond
+//#define INIT_3CSIC	// 3C-SiC
+
+// berendsen thermostat
+
+//#define T_SCALE_TAU	10.0
+#define T_SCALE_TAU	100.0
 
 // prerun
 
-#define PRERUN		600
+#define PRERUN		0
 #define PRE_TAU		1.0
 
 // insertrun
 
-#define INS_RUNS	600
-#define INS_ATOMS 	10
+#define INS_RUNS	1
+#define INS_ATOMS 	1
 
 #define INS_CARBON	/* comment for silicon */
 
@@ -31,13 +42,18 @@
  #define INS_BRAND	0
 #endif
 
-#define INS_RAND	0
-//#define INS_HEXA	1
-//#define INS_TETRA	2
-//#define INS_110DB	3
-
-#define INS_ATTR	ATOM_ATTR_HB				// heat bath
-//#define INS_ATTR	ATOM_ATTR_HB|ATOM_ATTR_VB		// + vis bonds
+//#define INS_RAND	// random nsert
+//#define INS_HEXA	// hexagonal interstitial position
+//#define INS_TETRA	// tetrahedral interstitial position
+//#define INS_110DB	// 110 dumbbell interstitial position
+#define INS_001DB	// 001 dumbbell interstitial position
+//#define INS_USER	// user defined insertion location
+ #define INS_UX		-0.25
+ #define INS_UY		-0.25
+ #define INS_UZ		+0.25
+
+//#define INS_ATTR	ATOM_ATTR_HB				// heat bath
+#define INS_ATTR	ATOM_ATTR_HB|ATOM_ATTR_VB		// + vis bonds
 //#define INS_ATTR	ATOM_ATTR_HB|ATOM_ATTR_VB|ATOM_ATTR_FP	// + fixed pos
 
 //#define INS_LENX	(12*ALBE_LC_SIC)
@@ -55,9 +71,9 @@
 
 // postrun
 
-#define POST_RUNS	430
-#define POST_DELTA_TC	1.0
-#define POST_DT		1.0
+#define POST_RUNS	1
+#define POST_DELTA_TC	0.01
+#define POST_DT		-0.0
 #define POST_RELAX	100
 #define POST_TAU	1.0
 
@@ -67,7 +83,7 @@
 #define LOG_E		10
 #define LOG_T		10
 #define LOG_P		10
-#define LOG_S		200
-#define LOG_V		200
+#define LOG_S		20
+#define LOG_V		20
 
-#define AVG_SKIP	500
+#define AVG_SKIP	0