X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=config.h;h=b69f41ac7c0ebbc76cfe3ff6f2adf1d497153c33;hp=9f04dbd6eb1a2217399b55f9da11eae5a8768224;hb=HEAD;hpb=043b240b2312c1166440d11928e12fa3ad187086

diff --git a/config.h b/config.h
index 9f04dbd..b69f41a 100644
--- a/config.h
+++ b/config.h
@@ -3,11 +3,13 @@
  *
  */
 
+#include "moldyn.h"
+
 // simulation volume
 
-#define LCNTX		9
-#define LCNTY		9
-#define LCNTZ		9
+#define LCNTX		31
+#define LCNTY		31
+#define LCNTZ		31
 
 // initial lattice
 
@@ -19,16 +21,17 @@
 
 //#define T_SCALE_TAU	10.0
 #define T_SCALE_TAU	100.0
+#define P_SCALE_TAU	(0.01/(100*GPA))
 
 // prerun
 
-#define PRERUN		0
+#define PRERUN		500
 #define PRE_TAU		1.0
 
 // insertrun
 
-#define INS_RUNS	1
-#define INS_ATOMS 	1
+#define INS_RUNS	600
+#define INS_ATOMS 	10
 
 #define INS_CARBON	/* comment for silicon */
 
@@ -42,11 +45,11 @@
  #define INS_BRAND	0
 #endif
 
-//#define INS_RAND	// random nsert
+#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_001DB	// 001 dumbbell interstitial position
 //#define INS_USER	// user defined insertion location
  #define INS_UX		-0.25
  #define INS_UY		-0.25
@@ -63,17 +66,20 @@
 #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
 
 // postrun
 
-#define POST_RUNS	1
-#define POST_DELTA_TC	0.01
-#define POST_DT		-0.0
+#define POST_RUNS	430
+#define POST_DELTA_TC	1.0
+#define POST_DELTA_PC	(1.0*BAR)
+#define POST_DT		-1.0
 #define POST_RELAX	100
 #define POST_TAU	1.0
 
@@ -83,7 +89,8 @@
 #define LOG_E		10
 #define LOG_T		10
 #define LOG_P		10
-#define LOG_S		20
-#define LOG_V		20
+#define LOG_V		10
+#define LOG_S		2000
+#define LOG_A		2000
 
 #define AVG_SKIP	0