added insertion type controled by config.h

[physik/posic.git] / config.h

diff --git a/config.h b/config.h
index f43f0060590a23441b04a11959d2ae8dc72fadfd..c46bca1d26cf8fdc8d09d4766cf60f0eb9956eac 100644 (file)
--- a/config.h
+++ b/config.h
@@ -16,7 +16,7 @@
 
 // insertrun
 
-#define INS_RUNS       620
+#define INS_RUNS       600
 #define INS_ATOMS      10
 
 #define INS_CARBON     /* comment for silicon */
@@ -31,12 +31,21 @@
  #define INS_BRAND     0
 #endif
 
-//#define INS_LENX     (1*ALBE_LC_SIC)
-//#define INS_LENY     (1*ALBE_LC_SIC)
-//#define INS_LENZ     (1*ALBE_LC_SIC)
-#define INS_LENX       (31*ALBE_LC_SI)
-#define INS_LENY       (31*ALBE_LC_SI)
-#define INS_LENZ       (31*ALBE_LC_SI)
+#define INS_RAND       0
+//#define INS_HEXA     1
+//#define INS_TETRA    2
+//#define INS_110DB    3
+
+#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)
+//#define INS_LENY     (12*ALBE_LC_SIC)
+//#define INS_LENZ     (12*ALBE_LC_SIC)
+#define INS_LENX       (9*ALBE_LC_SI)
+#define INS_LENY       (9*ALBE_LC_SI)
+#define INS_LENZ       (9*ALBE_LC_SI)
 #define INS_OFFSET     (ALBE_LC_SI/8.0)
 
 #define INS_R_C                1.5
@@ -49,7 +58,7 @@
 #define POST_RUNS      430
 #define POST_DELTA_TC  1.0
 #define POST_DT                1.0
-#define POST_RELAX     50
+#define POST_RELAX     100
 #define POST_TAU       1.0
 
 // log