From 7f0d0f6063b4547343e1f571d46c682d5210c628 Mon Sep 17 00:00:00 2001 From: hackbard Date: Thu, 8 Sep 2011 23:03:29 +0200 Subject: [PATCH] deleted config file (as a test) --- config.h | 96 -------------------------------------------------------- 1 file changed, 96 deletions(-) delete mode 100644 config.h diff --git a/config.h b/config.h deleted file mode 100644 index b69f41a..0000000 --- a/config.h +++ /dev/null @@ -1,96 +0,0 @@ -/* - * configuration file - * - */ - -#include "moldyn.h" - -// simulation volume - -#define LCNTX 31 -#define LCNTY 31 -#define LCNTZ 31 - -// 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 -#define P_SCALE_TAU (0.01/(100*GPA)) - -// prerun - -#define PRERUN 500 -#define PRE_TAU 1.0 - -// insertrun - -#define INS_RUNS 600 -#define INS_ATOMS 10 - -#define INS_CARBON /* comment for silicon */ - -#ifdef INS_CARBON - #define INS_TYPE C - #define INS_MASS M_C - #define INS_BRAND 1 -#else - #define INS_TYPE SI - #define INS_MASS M_SI - #define INS_BRAND 0 -#endif - -#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) -//#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_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 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 - -// log - -#define R_TITLE "Carbon into silicon" -#define LOG_E 10 -#define LOG_T 10 -#define LOG_P 10 -#define LOG_V 10 -#define LOG_S 2000 -#define LOG_A 2000 - -#define AVG_SKIP 0 -- 2.39.2