/* potential */
#include "potentials/harmonic_oscillator.h"
#include "potentials/lennard_jones.h"
+#include "potentials/albe.h"
+
+#ifdef TERSOFF_ORIG
+#include "potentials/tersoff_orig.h"
+#else
#include "potentials/tersoff.h"
-//#include "potentials/tersoff_orig.h"
+#endif
+
+#define INJECT 160
+#define NR_ATOMS 10
-#define INJECT 1
-#define NR_ATOMS 4
+typedef struct s_hp {
+ int a_count; /* atom count */
+ u8 quit; /* quit mark */
+} t_hp;
+
+#define TC 50
int hook(void *moldyn,void *hook_params) {
unsigned char run;
int i,j;
t_atom *atom;
+ t_hp *hp;
md=moldyn;
+ hp=hook_params;
+
+ /* quit */
+ if(hp->quit)
+ return 0;
+
+ /* switch on t scaling */
+ if(md->schedule.count==0)
+ set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+
+ /* last schedule add if there is enough carbon inside */
+ if(hp->a_count==(INJECT*NR_ATOMS)) {
+ hp->quit=1;
+ moldyn_add_schedule(md,10000,1.0);
+ return 0;
+ }
- printf("\nschedule hook: ");
+ /* more relaxing time for too high temperatures */
+ if(md->t-md->t_ref>TC) {
+ moldyn_add_schedule(md,100,1.0);
+ return 0;
+ }
- if(!(md->schedule.count%2)) {
- /* add carbon at random place, and enable t scaling */
- for(j=0;j<NR_ATOMS;j++) {
+ /* inject carbon atoms */
+ printf("injecting another 10 carbon atoms ...\n");
+ for(j=0;j<NR_ATOMS;j++) {
run=1;
while(run) {
- r.x=rand_get_double(&(md->random))*md->dim.x;
- r.y=rand_get_double(&(md->random))*md->dim.y;
- r.z=rand_get_double(&(md->random))*md->dim.z;
+ r.x=rand_get_double(&(md->random))*md->dim.x*0.37;
+ r.y=rand_get_double(&(md->random))*md->dim.y*0.37;
+ r.z=rand_get_double(&(md->random))*md->dim.z*0.37;
for(i=0;i<md->count;i++) {
atom=&(md->atom[i]);
v3_sub(&dist,&(atom->r),&r);
d=v3_absolute_square(&dist);
- if(d>TM_R_C)
+ if(d>1.0)
run=0;
}
}
add_atom(md,C,M_C,1,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
&r,&v);
- }
- printf("adding atoms & enable t scaling\n");
- set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
- }
- else {
- /* disable t scaling */
- printf("disabling t scaling\n");
- set_pt_scale(md,0,0,0,0);
}
+ hp->a_count+=NR_ATOMS;
+
+ /* add schedule for simulating injected atoms ;) */
+ moldyn_add_schedule(md,100,1.0);
return 0;
}
/* main moldyn structure */
t_moldyn md;
+ /* hook parameter structure */
+ t_hp hookparam;
+
/* potential parameters */
- t_lj_params lj;
- t_ho_params ho;
t_tersoff_mult_params tp;
+ t_albe_mult_params ap;
/* atom injection counter */
int inject;
set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
/* choose potential */
+#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_potential2b(&md,tersoff_mult_2bp);
- //set_potential3b_j1(&md,tersoff_mult_2bp);
- //set_potential3b_k1(&md,tersoff_mult_3bp);
- //set_potential3b_j3(&md,tersoff_mult_post_2bp);
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);
- //set_potential2b(&md,lennard_jones);
- //set_potential2b(&md,harmonic_oscillator);
+#endif
+
+#ifdef ALBE
+ set_potential_params(&md,&ap);
+#else
set_potential_params(&md,&tp);
- //set_potential_params(&md,&lj);
- //set_potential_params(&md,&ho);
+#endif
/* cutoff radius */
+#ifdef ALBE
+ set_cutoff(&md,ALBE_S_SI);
+#else
set_cutoff(&md,TM_S_SI);
- //set_cutoff(&md,LC_SI*sqrt(3.0));
- //set_cutoff(&md,2.0*LC_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
*/
tersoff_mult_complete_params(&tp);
+ /*
+ * albe mult potential parameters for SiC
+ */
+ ap.S[0]=ALBE_S_SI;
+ ap.R[0]=ALBE_R_SI;
+ ap.A[0]=ALBE_A_SI;
+ ap.B[0]=ALBE_B_SI;
+ ap.r0[0]=ALBE_R0_SI;
+ ap.lambda[0]=ALBE_LAMBDA_SI;
+ ap.mu[0]=ALBE_MU_SI;
+ ap.gamma[0]=ALBE_GAMMA_SI;
+ ap.c[0]=ALBE_C_SI;
+ ap.d[0]=ALBE_D_SI;
+ ap.h[0]=ALBE_H_SI;
+
+ ap.S[1]=ALBE_S_C;
+ ap.R[1]=ALBE_R_C;
+ ap.A[1]=ALBE_A_C;
+ ap.B[1]=ALBE_B_C;
+ ap.r0[1]=ALBE_R0_C;
+ ap.lambda[1]=ALBE_LAMBDA_C;
+ ap.mu[1]=ALBE_MU_C;
+ ap.gamma[1]=ALBE_GAMMA_C;
+ ap.c[1]=ALBE_C_C;
+ ap.d[1]=ALBE_D_C;
+ ap.h[1]=ALBE_H_C;
+
+ ap.Smixed=ALBE_S_SIC;
+ ap.Rmixed=ALBE_R_SIC;
+ ap.Amixed=ALBE_A_SIC;
+ ap.Bmixed=ALBE_B_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);
+#ifdef ALBE
+ set_dim(&md,20*ALBE_LC_SI,20*ALBE_LC_SI,20*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,
+#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);
+ 0,20,20,20,NULL);
+ // 1,8,8,8,NULL);
+
+ /* 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_avg_skip(&md,500);
+
/* 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);
thermal_init(&md,TRUE);
/* create the simulation schedule */
- /* initial configuration */
- 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);
+ //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,900,1.0);
- // /* continue running with disabled t scaling */
- // moldyn_add_schedule(&md,1100,1.0);
+ // /* injecting atoms */
+ // moldyn_add_schedule(&md,10,1.0);
//}
/* schedule hook function */
- moldyn_set_schedule_hook(&md,&hook,NULL);
+ memset(&hookparam,0,sizeof(t_hp));
+ moldyn_set_schedule_hook(&md,&hook,&hookparam);
/* activate logging */
moldyn_set_log_dir(&md,argv[1]);
* integration of newtons equations
*/
moldyn_integrate(&md);
+#ifdef dEBUG
+return 0;
+#endif
+
+ /*
+ * post processing the data
+ */
/* close */
moldyn_shutdown(&md);
projects / physik / posic.git / blobdiff