#include <math.h>
#include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
#include "posic.h"
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
- //printf("[sic] creating atoms\n");
- //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
- // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- // 0,5,5,5);
+ printf("[sic] creating atoms\n");
+ create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 0,5,5,5);
+ moldyn_bc_check(&md);
/* testing configuration */
- r.x=2.7/2; v.x=0;
- r.y=0; v.y=0;
- r.z=0; v.z=0;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
- r.x=-2.7/2; v.x=0;
- r.y=0; v.y=0;
- r.z=0; v.z=0;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+ //r.x=2.45/2; v.x=0;
+ //r.y=0; v.y=0;
+ //r.z=0; v.z=0;
+ //add_atom(&md,SI,M_SI,0,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // &r,&v);
+ //r.x=-2.45/2; v.x=0;
+ //r.y=0; v.y=0;
+ //r.z=0; v.z=0;
+ //add_atom(&md,SI,M_SI,0,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // &r,&v);
/* setting a nearest neighbour distance for the moldyn checks */
set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
/* set temperature */
printf("[sic] setting temperature\n");
+ set_temperature(&md,273.0+1410.0);
//set_temperature(&md,273.0+450.0);
- set_temperature(&md,0.0);
+ //set_temperature(&md,273.0);
+ //set_temperature(&md,1.0);
+ //set_temperature(&md,0.0);
+
+ /* set pressure */
+ printf("[sic] setting pressure\n");
+ set_pressure(&md,ATM);
/* set p/t scaling */
printf("[sic] set p/t scaling\n");
- set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+ //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+ // T_SCALE_BERENDSEN,100.0);
/* initial thermal fluctuations of particles (in equilibrium) */
printf("[sic] thermal init\n");
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,1000,1.0);
+ moldyn_add_schedule(&md,100001,1.0);
/* activate logging */
printf("[sic] activate logging\n");
- moldyn_set_log_dir(&md,"saves/test");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
- moldyn_set_log(&md,VISUAL_STEP,10);
+ moldyn_set_log_dir(&md,"saves/si_melting_point");
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
+ moldyn_set_log(&md,VISUAL_STEP,200);
/*
* let's do the actual md algorithm now