From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Sun, 17 Feb 2008 13:38:24 +0000 (+0100)
Subject: added 001 dumbbell config + user dfefined insertion location
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=043b240b2312c1166440d11928e12fa3ad187086;p=physik%2Fposic.git

added 001 dumbbell config + user dfefined insertion location
---

diff --git a/config.h b/config.h
index 2e8d88b..9f04dbd 100644
--- a/config.h
+++ b/config.h
@@ -5,9 +5,9 @@
 
 // simulation volume
 
-#define LCNTX		31
-#define LCNTY		31
-#define LCNTZ		31
+#define LCNTX		9
+#define LCNTY		9
+#define LCNTZ		9
 
 // initial lattice
 
@@ -15,15 +15,20 @@
 //#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 */
 
@@ -37,13 +42,18 @@
  #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_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)
@@ -61,9 +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
 
@@ -73,7 +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
diff --git a/sic.c b/sic.c
index 77e3c79..60df74b 100644
--- a/sic.c
+++ b/sic.c
@@ -68,8 +68,21 @@ int insert_atoms(t_moldyn *moldyn) {
 			r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.y=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.z=(-0.5+0.25)*ALBE_LC_SI;
-			md->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
-			md->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+			moldyn->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
+			moldyn->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_001DB
+			// 001 dumbbell
+			r.x=(-0.5+0.25)*ALBE_LC_SI;
+			r.y=(-0.5+0.25)*ALBE_LC_SI;
+			r.z=(-0.5+0.25+0.125)*ALBE_LC_SI;
+			moldyn->atom[4372].r.z=(-0.5+0.25-0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_USER
+			// 001 dumbbell
+			r.x=INS_UX*ALBE_LC_SI;
+			r.y=INS_UY*ALBE_LC_SI;
+			r.z=INS_UZ*ALBE_LC_SI;
 #endif
 #ifdef INS_RAND
 			// random
@@ -126,7 +139,7 @@ int sic_hook(void *moldyn,void *hook_params) {
 
 	/* switch on t scaling */
 	if(md->schedule.count==0)
-		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,T_SCALE_TAU);
 
 	/* my lousy state machine ! */
 
@@ -152,7 +165,7 @@ insert:
 
 	/* immediately go on if no job is to be done */
 	if(hp->insert_count==INS_RUNS) {
-printf("immediate insert run return!\n");
+		printf("    --- insert run return ---\n");
 		hp->state=STATE_POSTRUN;
 		goto postrun;
 	}
@@ -179,7 +192,7 @@ postrun:
 
 	/* immediately return if no job is to be done */
 	if(hp->postrun_count==POST_RUNS) {
-printf("immediate post run return!\n");
+		printf("    --- post run return ---\n");
 		return 0;
 	}