#include "potentials/harmonic_oscillator.h"
#include "potentials/lennard_jones.h"
#include "potentials/tersoff.h"
+//#include "potentials/tersoff_orig.h"
-#define INJECT 20
-#define NR_ATOMS 20
+#define INJECT 1
+#define NR_ATOMS 4
int hook(void *moldyn,void *hook_params) {
/* choose potential */
set_potential1b(&md,tersoff_mult_1bp);
- set_potential2b(&md,tersoff_mult_2bp);
- set_potential2b_post(&md,tersoff_mult_post_2bp);
- set_potential3b(&md,tersoff_mult_3bp);
+ //set_potential2b(&md,tersoff_mult_2bp);
+ //set_potential3b_j1(&md,tersoff_mult_2bp);
+ //set_potential3b_k1(&md,tersoff_mult_3bp);
+ //set_potential3b_j3(&md,tersoff_mult_post_2bp);
+ set_potential3b_j1(&md,tersoff_mult_3bp_j1);
+ set_potential3b_k1(&md,tersoff_mult_3bp_k1);
+ set_potential3b_j2(&md,tersoff_mult_3bp_j2);
+ set_potential3b_k2(&md,tersoff_mult_3bp_k2);
//set_potential2b(&md,lennard_jones);
//set_potential2b(&md,harmonic_oscillator);
set_potential_params(&md,&tp);
// ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
// &r,&v);
+ //r.z=0.27*sqrt(3.0)*LC_SI/2.0; v.z=0;
+ //r.x=(TM_S_SI+TM_R_SI)/4.0; v.x=0;
+ //r.y=0; v.y=0;
+ //r.x=0; v.x=0;
+ //add_atom(&md,SI,M_SI,0,
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // ATOM_ATTR_2BP|ATOM_ATTR_HB,
+ // &r,&v);
+ //r.z=-r.z; v.z=-v.z;
+ //r.y=0; v.y=0;
//r.x=0; v.x=0;
- //r.y=0; v.y=0;
- //r.z=sin(M_PI*60.0/180.0)*(TM_S_SI+TM_R_SI)/4.0; v.z=0;
//add_atom(&md,SI,M_SI,0,
// ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
/* set temperature & pressure */
set_temperature(&md,atof(argv[2])+273.0);
- set_pressure(&md,ATM);
+ set_pressure(&md,BAR);
/* set p/t scaling */
//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
/* create the simulation schedule */
/* initial configuration */
- moldyn_add_schedule(&md,500,1.0);
+ moldyn_add_schedule(&md,10000,1.0);
/* adding atoms */
- for(inject=0;inject<INJECT;inject++) {
- /* injecting atom and run with enabled t scaling */
- moldyn_add_schedule(&md,400,1.0);
- /* continue running with disabled t scaling */
- moldyn_add_schedule(&md,100,1.0);
- }
+ //for(inject=0;inject<INJECT;inject++) {
+ // /* injecting atom and run with enabled t scaling */
+ // moldyn_add_schedule(&md,900,1.0);
+ // /* continue running with disabled t scaling */
+ // moldyn_add_schedule(&md,1100,1.0);
+ //}
/* schedule hook function */
moldyn_set_schedule_hook(&md,&hook,NULL);
/* activate logging */
moldyn_set_log_dir(&md,argv[1]);
moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
- moldyn_set_log(&md,LOG_TEMPERATURE,10);
- moldyn_set_log(&md,LOG_PRESSURE,10);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+ moldyn_set_log(&md,LOG_TEMPERATURE,1);
+ moldyn_set_log(&md,LOG_PRESSURE,1);
moldyn_set_log(&md,VISUAL_STEP,100);
moldyn_set_log(&md,SAVE_STEP,100);
moldyn_set_log(&md,CREATE_REPORT,0);