md=moldyn;
- printf("\nschedule hook: ");
-
if(!(md->schedule.count%2)) {
/* add carbon at random place, and enable t scaling */
for(j=0;j<NR_ATOMS;j++) {
t_moldyn md;
/* potential parameters */
- t_lj_params lj;
- t_ho_params ho;
t_tersoff_mult_params tp;
t_albe_mult_params ap;
set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
/* choose potential */
- set_potential1b(&md,tersoff_mult_1bp);
-#ifdef TERSOFF_ORIG
- set_potential3b_j1(&md,tersoff_mult_2bp);
- set_potential3b_k1(&md,tersoff_mult_3bp);
- set_potential3b_j2(&md,tersoff_mult_post_2bp);
-#elif ALBE
- set_potential1b(&md,albe_mult_1bp);
+#ifdef ALBE
set_potential3b_j1(&md,albe_mult_3bp_j1);
set_potential3b_k1(&md,albe_mult_3bp_k1);
set_potential3b_j2(&md,albe_mult_3bp_j2);
set_potential3b_k2(&md,albe_mult_3bp_k2);
#else
+ set_potential1b(&md,tersoff_mult_1bp);
set_potential3b_j1(&md,tersoff_mult_3bp_j1);
set_potential3b_k1(&md,tersoff_mult_3bp_k1);
set_potential3b_j2(&md,tersoff_mult_3bp_j2);
set_potential3b_k2(&md,tersoff_mult_3bp_k2);
#endif
- //set_potential2b(&md,lennard_jones);
- //set_potential2b(&md,harmonic_oscillator);
#ifdef ALBE
set_potential_params(&md,&ap);
#else
set_potential_params(&md,&tp);
#endif
- //set_potential_params(&md,&lj);
- //set_potential_params(&md,&ho);
/* cutoff radius */
+#ifdef ALBE
set_cutoff(&md,ALBE_S_SI);
- //set_cutoff(&md,TM_S_SI);
- //set_cutoff(&md,LC_SI*sqrt(3.0));
- //set_cutoff(&md,2.0*LC_SI);
+#else
+ set_cutoff(&md,TM_S_SI);
+#endif
/*
* potential parameters
*/
- /* lennard jones */
- 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;
- 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.equilibrium_distance=LC_SI;
- ho.spring_constant=LJ_EPSILON_SI;
-
/*
* tersoff mult potential parameters for SiC
*/
ap.r0_mixed=ALBE_R0_SIC;
ap.lambda_m=ALBE_LAMBDA_SIC;
ap.mu_m=ALBE_MU_SIC;
+ ap.gamma_m=ALBE_GAMMA_SIC;
+ ap.c_mixed=ALBE_C_SIC;
+ ap.d_mixed=ALBE_D_SIC;
+ ap.h_mixed=ALBE_H_SIC;
albe_mult_complete_params(&ap);
/* set (initial) dimensions of simulation volume */
- set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
- //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
- //set_dim(&md,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,6*TM_LC_3C_SIC,TRUE);
+#ifdef ALBE
+ //set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*ALBE_LC_SI,TRUE);
+ //set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
+ set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
+#else
+ //set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
+ //set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
+ set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
+#endif
/* set periodic boundary conditions in all directions */
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,
- //create_lattice(&md,DIAMOND,LC_C,C,M_C,
- ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+#ifdef ALBE
+ //create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+ //create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+#else
+ //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+#endif
+ // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
- 0,6,6,6,NULL);
- // 1,6,6,6,NULL);
+ // 0,8,8,8,NULL);
+ // 1,8,8,8,NULL);
- /* create centered zinc blende lattice */
- //r.x=0.5*0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
- //create_lattice(&md,FCC,TM_LC_3C_SIC,SI,M_SI,
- // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- // 0,6,6,6,&r);
- //r.x+=0.25*TM_LC_3C_SIC; r.y=r.x; r.z=r.x;
- //create_lattice(&md,FCC,TM_LC_3C_SIC,C,M_C,
- // ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- // 1,6,6,6,&r);
+ /* create zinkblende structure */
+ /**/
+#ifdef ALBE
+ r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 0,8,8,8,&r);
+ r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 1,8,8,8,&r);
+#else
+ r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 0,8,8,8,&r);
+ r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+ create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 1,8,8,8,&r);
+#endif
+ /**/
+ /* check for right atom placing */
moldyn_bc_check(&md);
/* testing configuration */
set_temperature(&md,atof(argv[2])+273.0);
set_pressure(&md,BAR);
+ /* set amount of steps to skip before average calc */
+ set_mean_skip(&md,1000);
+
/* set p/t scaling */
+ //set_pt_scale(&md,0,0,T_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,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) */
/* create the simulation schedule */
/* initial configuration */
- moldyn_add_schedule(&md,100,1.0);
+ moldyn_add_schedule(&md,10000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
/* adding atoms */
//for(inject=0;inject<INJECT;inject++) {
// /* injecting atom and run with enabled t scaling */
// moldyn_add_schedule(&md,1100,1.0);
//}
+
/* schedule hook function */
moldyn_set_schedule_hook(&md,&hook,NULL);
moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
moldyn_set_log(&md,LOG_TEMPERATURE,1);
moldyn_set_log(&md,LOG_PRESSURE,1);
- moldyn_set_log(&md,VISUAL_STEP,1);
- moldyn_set_log(&md,SAVE_STEP,1);
+ moldyn_set_log(&md,VISUAL_STEP,100);
+ moldyn_set_log(&md,SAVE_STEP,100);
moldyn_set_log(&md,CREATE_REPORT,0);
/*
* integration of newtons equations
*/
moldyn_integrate(&md);
-#ifdef DEBUG
+#ifdef dEBUG
return 0;
#endif
+ /*
+ * post processing the data
+ */
+
/* close */
moldyn_shutdown(&md);