optimized force eval in k loop!

[physik/posic.git] / config.h

diff --git a/config.h b/config.h
index c46bca1..9f04dbd 100644 (file)
--- a/config.h
+++ b/config.h
@@ -5,19 +5,30 @@
 
 // simulation volume
 
-#define LCNTX          31
-#define LCNTY          31
-#define LCNTZ          31
+#define LCNTX          9
+#define LCNTY          9
+#define LCNTZ          9
+
+// initial lattice
+
+#define INIT_SI                // plain silicon
+//#define INIT_C               // plain diamond
+//#define INIT_3CSIC   // 3C-SiC
+
+// berendsen thermostat
+
+//#define T_SCALE_TAU  10.0
+#define T_SCALE_TAU    100.0
 
 // prerun
 
-#define PRERUN         600
+#define PRERUN         0
 #define PRE_TAU                1.0
 
 // insertrun
 
-#define INS_RUNS       600
-#define INS_ATOMS      10
+#define INS_RUNS       1
+#define INS_ATOMS      1
 
 #define INS_CARBON     /* comment for silicon */
 
@@ -31,13 +42,18 @@
  #define INS_BRAND     0
 #endif
 
-#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_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_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)
@@ -55,9 +71,9 @@
 
 // postrun
 
-#define POST_RUNS      430
-#define POST_DELTA_TC  1.0
-#define POST_DT                1.0
+#define POST_RUNS      1
+#define POST_DELTA_TC  0.01
+#define POST_DT                -0.0
 #define POST_RELAX     100
 #define POST_TAU       1.0
 
@@ -67,7 +83,7 @@
 #define LOG_E          10
 #define LOG_T          10
 #define LOG_P          10
-#define LOG_S          200
-#define LOG_V          200
+#define LOG_S          20
+#define LOG_V          20
 
-#define AVG_SKIP       500
+#define AVG_SKIP       0