#include "posic.h"
-#define TRUE 1
-#define FALSE 0
-
int main(int argc,char **argv) {
-
/* main moldyn structure */
t_moldyn md;
t_ho_params ho;
t_tersoff_mult_params tp;
- /* misc variables, mainly to initialize stuff */
+ /* 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);
/* choose integration algorithm */
+ printf("[sic] setting integration algorithm\n");
set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
/* choose potential */
- //set_potential(&md,MOLDYN_1BP,tersoff_mult_1bp,&tp);
- //set_potential(&md,MOLDYN_2BP,tersoff_mult_2bp,&tp);
- //set_potential(&md,MOLDYN_3BP,tersoff_mult_3bp,&tp);
- set_potential(&md,MOLDYN_2BP,lennard_jones,&lj);
+ 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);
/*
* potential parameters
*/
/* lennard jones */
- lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA;
+ lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI*LJ_SIGMA_SI;
lj.sigma6*=lj.sigma6;
lj.sigma12=lj.sigma6*lj.sigma6;
lj.epsilon4=4.0*LJ_EPSILON_SI;
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
ho.spring_constant=1;
+ /*
+ * tersoff mult potential parameters for SiC
+ */
+ tp.S[0]=TM_S_SI;
+ tp.R[0]=TM_R_SI;
+ tp.A[0]=TM_A_SI;
+ tp.B[0]=TM_B_SI;
+ tp.lambda[0]=TM_LAMBDA_SI;
+ tp.mu[0]=TM_MU_SI;
+ tp.beta[0]=TM_BETA_SI;
+ tp.n[0]=TM_N_SI;
+ tp.c[0]=TM_C_SI;
+ tp.d[0]=TM_D_SI;
+ tp.h[0]=TM_H_SI;
+
+ tp.S[1]=TM_S_C;
+ tp.R[1]=TM_R_C;
+ tp.A[1]=TM_A_C;
+ tp.B[1]=TM_B_C;
+ tp.lambda[1]=TM_LAMBDA_C;
+ tp.mu[1]=TM_MU_C;
+ tp.beta[1]=TM_BETA_C;
+ 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;
+
+ tersoff_mult_complete_params(&tp);
+
/* cutoff radius */
- set_cutoff(&md,LC_SI);
+ printf("[sic] setting cutoff radius\n");
+ set_cutoff(&md,TM_S_SI);
+ //set_cutoff(&md,2*LC_SI);
/* set (initial) dimensions of simulation volume */
- set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
+ printf("[sic] setting dimensions\n");
+ 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 */
- memset(&v,0,sizeof(t_3dvec));
- r.y=0;
- r.z=0;
- r.x=0.23*sqrt(3.0)*LC_SI/2.0;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- r.x=-r.x;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+ 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=2.45/2; 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=-2.45/2; 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,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
/* set temperature */
- set_temperature(&md,0.0);
+ printf("[sic] setting temperature\n");
+ //set_temperature(&md,273.0+450.0);
+ set_temperature(&md,1.0);
+ //set_temperature(&md,273.0);
+
+ /* set p/t scaling */
+ printf("[sic] set p/t scaling\n");
+ set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
- /* initial thermal fluctuations of particles */
- thermal_init(&md);
+ /* initial thermal fluctuations of particles (in equilibrium) */
+ printf("[sic] thermal init\n");
+ thermal_init(&md,TRUE);
/* create the simulation schedule */
- moldyn_add_schedule(&md,10000,1.0e-15);
+ printf("[sic] adding schedule\n");
+ moldyn_add_schedule(&md,1000,1.0);
+
+ /* activate logging */
+ printf("[sic] activate logging\n");
+ moldyn_set_log_dir(&md,"saves/test");
+ moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+ moldyn_set_log(&md,VISUAL_STEP,10);
/*
* let's do the actual md algorithm now
* integration of newtons equations
*/
+ printf("[sic] integration start, go get a coffee ...\n");
moldyn_integrate(&md);
/* close */
- link_cell_shutdown(&md);
-
+ printf("[sic] shutdown\n");
moldyn_shutdown(&md);
return 0;