#include "posic.h"
int main(int argc,char **argv) {
-printf("%d\n",sizeof(t_atom));
/* main moldyn structure */
t_moldyn md;
t_ho_params ho;
t_tersoff_mult_params tp;
+ /* misc parameters */
+ double tau;
+
+ /* testing location & velocity vector */
+ t_3dvec r,v;
+
+ /* values */
+ tau=1.0e-15; /* delta t = 1 fs */
+
/* initialize moldyn */
printf("[sic] moldyn init\n");
moldyn_init(&md,argc,argv);
printf("[sic] selecting potential\n");
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);
tp.n[1]=TM_N_C;
tp.c[1]=TM_C_C;
tp.d[1]=TM_D_C;
+ tp.h[1]=TM_H_C;
tp.chi=TM_CHI_SIC;
/* cutoff radius */
printf("[sic] setting cutoff radius\n");
set_cutoff(&md,TM_S_SI);
+ //set_cutoff(&md,2*LC_SI);
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
- set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
+ set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
/* set periodic boundary conditions in all directions */
printf("[sic] setting periodic boundary conditions\n");
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,
- 0,4,4,4);
+ //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);
+
+ /* testing configuration */
+ r.x=-0.55*0.25*sqrt(3.0)*LC_SI; 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=+0.55*0.25*sqrt(3.0)*LC_SI; 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,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+ set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
/* set temperature */
printf("[sic] setting temperature\n");
- set_temperature(&md,273.0+450.0);
+ //set_temperature(&md,273.0+450.0);
+ set_temperature(&md,0.0);
+
+ /* set p/t scaling */
+ printf("[sic] set p/t scaling\n");
+ set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
- /* initial thermal fluctuations of particles */
+ /* initial thermal fluctuations of particles (in equilibrium) */
printf("[sic] thermal init\n");
- thermal_init(&md);
+ thermal_init(&md,TRUE);
/* create the simulation schedule */
printf("[sic] adding schedule\n");
- moldyn_add_schedule(&md,10000,1.0e-15);
+ moldyn_add_schedule(&md,100,1.0);
/* activate logging */
printf("[sic] activate logging\n");
- moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
- moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
+ moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
/*
* let's do the actual md algorithm now