Merge branch 'leadoff'

[physik/posic.git] / config.h

diff --git a/config.h b/config.h
index 2e8d88b..b69f41a 100644 (file)
--- 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