*
*/
+#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
//#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 */
#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
#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
#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