#include <math.h>
#include "moldyn.h"
-
#include "posic.h"
+/* potential */
+#include "potentials/harmonic_oscillator.h"
+#include "potentials/lennard_jones.h"
+#include "potentials/tersoff.h"
+
int hook(void *moldyn,void *hook_params) {
t_moldyn *md;
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
- create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
- //create_lattice(&md,FCC,LC_SI,SI,M_SI,
+ //create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
+ create_lattice(&md,FCC,LC_SI,SI,M_SI,
//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
// ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
ATOM_ATTR_2BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|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_nn_dist(&md,LC_SI);
-
- /* set temperature */
- //set_temperature(&md,273.0+1410.0);
- //set_temperature(&md,273.0+450.0);
- //set_temperature(&md,273.0);
- //set_temperature(&md,1.0);
- //set_temperature(&md,0.0);
+ /* set temperature & pressure */
set_temperature(&md,atof(argv[2])+273.0);
-
- /* set pressure */
set_pressure(&md,ATM);
/* set p/t scaling */
- //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+ //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
// T_SCALE_BERENDSEN,100.0);
//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
- //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
+ //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
/* initial thermal fluctuations of particles (in equilibrium) */
thermal_init(&md,TRUE);
/* create the simulation schedule */
- moldyn_add_schedule(&md,100001,1.0);
+ moldyn_add_schedule(&md,101,1.0);
//moldyn_add_schedule(&md,501,1.0);
//moldyn_add_schedule(&md,501,1.0);
moldyn_set_log_dir(&md,argv[1]);
moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
- moldyn_set_log(&md,VISUAL_STEP,1000);
+ moldyn_set_log(&md,VISUAL_STEP,1);
moldyn_set_log(&md,CREATE_REPORT,0);
/*