Merge branch 'leadoff'

[physik/posic.git] / config.h

diff --git a/config.h b/config.h
index 9f04dbd..b69f41a 100644 (file)
--- 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