X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=config.h;h=b69f41ac7c0ebbc76cfe3ff6f2adf1d497153c33;hp=2e8d88ba6ed7558c10c88c5537f47d4474ed6435;hb=HEAD;hpb=17f108864d7423f253a4a84949cae2e35d90b4c7

diff --git a/config.h b/config.h
index 2e8d88b..b69f41a 100644
--- a/config.h
+++ b/config.h
@@ -3,6 +3,8 @@
  *
  */
 
+#include "moldyn.h"
+
 // simulation volume
 
 #define LCNTX		31
@@ -15,9 +17,15 @@
 //#define INIT_C		// plain diamond
 //#define INIT_3CSIC	// 3C-SiC
 
+// berendsen thermostat
+
+//#define T_SCALE_TAU	10.0
+#define T_SCALE_TAU	100.0
+#define P_SCALE_TAU	(0.01/(100*GPA))
+
 // prerun
 
-#define PRERUN		600
+#define PRERUN		500
 #define PRE_TAU		1.0
 
 // insertrun
@@ -41,9 +49,14 @@
 //#define INS_HEXA	// hexagonal interstitial position
 //#define INS_TETRA	// tetrahedral interstitial position
 //#define INS_110DB	// 110 dumbbell interstitial position
-
-#define INS_ATTR	ATOM_ATTR_HB				// heat bath
-//#define INS_ATTR	ATOM_ATTR_HB|ATOM_ATTR_VB		// + vis bonds
+//#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)
@@ -53,9 +66,11 @@
 #define INS_LENY	(9*ALBE_LC_SI)
 #define INS_LENZ	(9*ALBE_LC_SI)
 #define INS_OFFSET	(ALBE_LC_SI/8.0)
+#define INS_DYNAMIC_LEN	// with p-ctrl we have a varying volume
 
 #define INS_R_C		1.5
 #define INS_DELTA_TC	1.0
+#define INS_DELTA_PC	(1.0*BAR)
 #define INS_RELAX	100
 #define INS_TAU		1.0
 
@@ -63,7 +78,8 @@
 
 #define POST_RUNS	430
 #define POST_DELTA_TC	1.0
-#define POST_DT		1.0
+#define POST_DELTA_PC	(1.0*BAR)
+#define POST_DT		-1.0
 #define POST_RELAX	100
 #define POST_TAU	1.0
 
@@ -73,7 +89,8 @@
 #define LOG_E		10
 #define LOG_T		10
 #define LOG_P		10
-#define LOG_S		200
-#define LOG_V		200
+#define LOG_V		10
+#define LOG_S		2000
+#define LOG_A		2000
 
-#define AVG_SKIP	500
+#define AVG_SKIP	0