#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;
/* cutoff radius */
//set_cutoff(&md,TM_S_SI);
- set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
+ //set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
+ set_cutoff(&md,2.0*LC_SI);
/*
* potential parameters
lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
/* harmonic oscillator */
- ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
- ho.spring_constant=.1;
+ //ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
+ ho.equilibrium_distance=LC_SI;
+ ho.spring_constant=LJ_EPSILON_SI;
/*
* tersoff mult potential parameters for SiC
tersoff_mult_complete_params(&tp);
/* set (initial) dimensions of simulation volume */
- set_dim(&md,8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),TRUE);
+ set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
- create_lattice(&md,FCC,LC_SI*0.5*sqrt(1.5),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,
- 0,8,8,8);
+ 0,6,6,6);
moldyn_bc_check(&md);
/* testing configuration */
// 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 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,1001,1.0);
+ 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,10);
+ moldyn_set_log(&md,VISUAL_STEP,1);
moldyn_set_log(&md,CREATE_REPORT,0);
/*