#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;
if(md->schedule.count==1)
set_pt_scale(md,0,0,0,0);
-
//set_temperature(md,md->t_ref-100.0);
-
return 0;
}
/* testing location & velocity vector */
t_3dvec r,v;
+ memset(&r,0,sizeof(t_3dvec));
+ memset(&v,0,sizeof(t_3dvec));
/* initialize moldyn */
moldyn_init(&md,argc,argv);
set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
/* choose potential */
- //set_potential1b(&md,tersoff_mult_1bp,&tp);
- //set_potential2b(&md,tersoff_mult_2bp,&tp);
- //set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
- //set_potential3b(&md,tersoff_mult_3bp,&tp);
- set_potential2b(&md,lennard_jones,&lj);
- //set_potential2b(&md,harmonic_oscillator,&ho);
+ 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,lennard_jones);
+ //set_potential2b(&md,harmonic_oscillator);
+ set_potential_params(&md,&tp);
+ //set_potential_params(&md,&lj);
+ //set_potential_params(&md,&ho);
/* cutoff radius */
- //set_cutoff(&md,TM_S_SI);
- set_cutoff(&md,2*LC_SI);
+ set_cutoff(&md,TM_S_SI);
+ //set_cutoff(&md,LC_SI*sqrt(3.0));
+ //set_cutoff(&md,2.0*LC_SI);
/*
* potential parameters
/* harmonic oscillator */
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
- ho.spring_constant=.1;
+ //ho.equilibrium_distance=LC_SI;
+ ho.spring_constant=LJ_EPSILON_SI;
/*
* tersoff mult potential parameters for SiC
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,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_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ // ATOM_ATTR_2BP|ATOM_ATTR_HB,
0,6,6,6);
moldyn_bc_check(&md);
/* testing configuration */
- //r.x=0.28*sqrt(3)*LC_SI/2; v.x=0;
- //r.x=1.75*LC_SI; v.x=-0.01;
+ //r.x=0.27*sqrt(3.0)*LC_SI/2.0; v.x=0;
+ //r.x=(TM_S_SI+TM_R_SI)/4.0; 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,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
// &r,&v);
+ //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,
+ // &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,0,0,T_SCALE_DIRECT,1.0);
+ //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,1001,3.0);
- moldyn_add_schedule(&md,501,1.0);
- moldyn_add_schedule(&md,501,1.0);
+ moldyn_add_schedule(&md,10001,1.0);
+ //moldyn_add_schedule(&md,501,1.0);
+ //moldyn_add_schedule(&md,501,1.0);
/* schedule hook function */
- moldyn_set_schedule_hook(&md,&hook,NULL);
+ //moldyn_set_schedule_hook(&md,&hook,NULL);
/* activate logging */
moldyn_set_log_dir(&md,argv[1]);
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,5);
- moldyn_set_log(&md,VISUAL_STEP,50);
+ moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+ moldyn_set_log(&md,VISUAL_STEP,100);
+ moldyn_set_log(&md,CREATE_REPORT,0);
/*
* let's do the actual md algorithm now