for(j=0;j<INS_ATOMS;j++) {
run=1;
while(run) {
+#ifdef INS_TETRA
// tetrahedral
- /*
r.x=0.0;
r.y=0.0;
r.z=0.0;
- */
+#endif
+#ifdef INS_HEXA
// hexagonal
- /*
r.x=-1.0/8.0*ALBE_LC_SI;
r.y=-1.0/8.0*ALBE_LC_SI;
r.z=1.0/8.0*ALBE_LC_SI;
- */
+#endif
+#ifdef INS_110DB
// 110 dumbbell
- /*
r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
r.y=(-0.5+0.25+0.125)*ALBE_LC_SI;
r.z=(-0.5+0.25)*ALBE_LC_SI;
- md->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
- md->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
- */
+ moldyn->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
+ moldyn->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_001DB
+ // 001 dumbbell
+ r.x=(-0.5+0.25)*ALBE_LC_SI;
+ r.y=(-0.5+0.25)*ALBE_LC_SI;
+ r.z=(-0.1)*ALBE_LC_SI;
+ moldyn->atom[4372].r.z=(-0.4)*ALBE_LC_SI;
+#endif
+#ifdef INS_USER
+ // 001 dumbbell
+ r.x=INS_UX*ALBE_LC_SI;
+ r.y=INS_UY*ALBE_LC_SI;
+ r.z=INS_UZ*ALBE_LC_SI;
+#endif
+#ifdef INS_RAND
// random
- //
+#ifdef INS_DYNAMIC_LEN
+ r.x=(rand_get_double(&(moldyn->random))-0.5)*\
+ moldyn->dim.x;
+ r.y=(rand_get_double(&(moldyn->random))-0.5)*\
+ moldyn->dim.y;
+ r.z=(rand_get_double(&(moldyn->random))-0.5)*\
+ moldyn->dim.z;
+#else
r.x=(rand_get_double(&(moldyn->random))-0.5)*INS_LENX;
r.y=(rand_get_double(&(moldyn->random))-0.5)*INS_LENY;
r.z=(rand_get_double(&(moldyn->random))-0.5)*INS_LENZ;
- //
+#endif
+#endif
// offset
r.x+=INS_OFFSET;
r.y+=INS_OFFSET;
dmin=d;
}
}
- add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
+ add_atom(moldyn,INS_TYPE,INS_BRAND,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
- //ATOM_ATTR_HB|ATOM_ATTR_VB,
- ATOM_ATTR_HB,
+ INS_ATTR,
&r,&v);
printf(" %02d: atom %d | %f %f %f | %f\n",
j,moldyn->count-1,r.x,r.y,r.z,dmin);
int steps;
double tau;
double dt;
+ double dp;
hp=hook_params;
md=moldyn;
/* switch on t scaling */
if(md->schedule.count==0)
- set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+ set_pt_scale(md,P_SCALE_BERENDSEN,P_SCALE_TAU,
+ T_SCALE_BERENDSEN,T_SCALE_TAU);
/* my lousy state machine ! */
/* switch to insert state immediately */
if(hp->state==STATE_PRERUN)
hp->state=STATE_INSERT;
-
- /* act according to state */
+
switch(hp->state) {
case STATE_INSERT:
- /* assigne values */
- steps=INS_RELAX;
- tau=INS_TAU;
- /* check temperature */
- dt=md->t_avg-md->t_ref;
- if(dt<0)
- dt=-dt;
- if(dt>INS_DELTA_TC)
- break;
- /* insert atoms */
- hp->insert_count+=1;
- printf(" ### insert atoms (%d/%d) ###\n",
- hp->insert_count*INS_ATOMS,INS_RUNS*INS_ATOMS);
- insert_atoms(md);
- /* change state after last insertion */
- if(hp->insert_count==INS_RUNS)
- hp->state=STATE_POSTRUN;
+ goto insert;
break;
case STATE_POSTRUN:
- /* assigne values */
- steps=POST_RELAX;
- tau=POST_TAU;
- /* check temperature */
- dt=md->t_avg-md->t_ref;
- if(dt<0)
- dt=-dt;
- if(dt>INS_DELTA_TC)
- break;
- /* decrease temperature */
- hp->postrun_count+=1;
- printf(" ### postrun (%d/%d) ###\n",
- hp->postrun_count,POST_RUNS);
- set_temperature(md,md->t_ref-POST_DT);
- if(hp->postrun_count==POST_RUNS)
- return 0;
+ goto postrun;
break;
default:
- printf("[hook] FATAL (default case!?!)\n");
- break;
+ printf("[sic hook] unknown state\n");
+ return -1;
}
+ /* act according to state */
+
+insert:
+
+ /* assigne values */
+ steps=INS_RELAX;
+ tau=INS_TAU;
+
+ /* check temperature */
+ dt=md->t_avg-md->t_ref;
+ dp=md->p_avg-md->p_ref;
+ if(dt<0)
+ dt=-dt;
+ if(dp<0)
+ dp=-dp;
+ if((dt>INS_DELTA_TC)|(dp>INS_DELTA_PC))
+ goto addsched;
+
+ /* immediately go on if no job is to be done */
+ if(hp->insert_count==INS_RUNS) {
+ printf(" --- leaving insert state ---\n");
+ hp->state=STATE_POSTRUN;
+ goto postrun;
+ }
+
+ /* else -> insert atoms */
+ hp->insert_count+=1;
+ printf(" ### insert atoms (%d/%d) ###\n",
+ hp->insert_count*INS_ATOMS,INS_RUNS*INS_ATOMS);
+ insert_atoms(md);
+ goto addsched;
+
+postrun:
+
+ /* assigne values */
+ steps=POST_RELAX;
+ tau=POST_TAU;
+
+ /* check temperature */
+ dt=md->t_avg-md->t_ref;
+ dp=md->p_avg-md->p_ref;
+ if(dt<0)
+ dt=-dt;
+ if(dp<0)
+ dp=-dp;
+ if((dt>POST_DELTA_TC)|(dp>POST_DELTA_PC))
+ goto addsched;
+
+ /* immediately return if no job is to be done */
+ if(hp->postrun_count==POST_RUNS) {
+ printf(" --- leaving post run state ---\n");
+ return 0;
+ }
+
+ /* postrun action */
+ hp->postrun_count+=1;
+ printf(" ### postrun (%d/%d) ###\n",
+ hp->postrun_count,POST_RUNS);
+ set_temperature(md,md->t_ref-POST_DT);
+
+addsched:
+
/* reset the average counters */
average_reset(md);
/* hook parameter structure */
t_hp hookparam;
- /* potential parameters */
- t_tersoff_mult_params tp;
- t_albe_mult_params ap;
-
/* testing location & velocity vector */
t_3dvec r,v;
memset(&r,0,sizeof(t_3dvec));
/* 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_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
-
-#ifdef ALBE
- set_potential_params(&md,&ap);
+ if(set_potential(&md,MOLDYN_POTENTIAL_AM)<0)
+ return -1;
#else
- set_potential_params(&md,&tp);
+ if(set_potential(&md,MOLDYN_POTENTIAL_TM)<0)
+ return -1;
#endif
/* cutoff radius & bondlen */
#ifdef ALBE
set_cutoff(&md,ALBE_S_SI);
- set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC);
//set_cutoff(&md,ALBE_S_C);
#else
set_cutoff(&md,TM_S_SI);
- set_bondlen(&md,TM_S_SI,TM_S_C,-1.0);
//set_cutoff(&md,TM_S_C);
#endif
* potential parameters
*/
+#ifndef ALBE
/*
* 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);
-
+ tersoff_mult_set_params(&md,SI,C);
+#else
/*
* 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);
+ albe_mult_set_params(&md,SI,C);
+#endif
/* set (initial) dimensions of simulation volume */
#ifdef ALBE
+ #ifdef INIT_SI
set_dim(&md,LCNTX*ALBE_LC_SI,LCNTY*ALBE_LC_SI,LCNTZ*ALBE_LC_SI,TRUE);
- //set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
- //set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+ set_dim(&md,LCNTX*ALBE_LC_C,LCNTY*ALBE_LC_C,LCNTZ*ALBE_LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+ set_dim(&md,LCNTX*ALBE_LC_SIC,LCNTY*ALBE_LC_SIC,LCNTZ*ALBE_LC_SIC,TRUE);
+ #endif
#else
+ #ifdef INIT_SI
set_dim(&md,LCNTX*LC_SI,LCNTY*LC_SI,LCNTZ*LC_SI,TRUE);
- //set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
- //set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
+ #ifdef INIT_C
+ set_dim(&md,LCNTX*LC_C,LCNTY*LC_C,LCNTZ*LC_C,TRUE);
+ #endif
+ #ifdef INIT_3CSIC
+ set_dim(&md,LCNTX*TM_LC_SIC,LCNTY*TM_LC_SIC,LCNTZ*TM_LC_SIC,TRUE);
+ #endif
#endif
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* create the lattice / place atoms */
- //
+
+ // diamond
#ifdef ALBE
- create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
- //create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
+ #ifdef INIT_SI
+ create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 0,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
+ #endif
+ #ifdef INIT_C
+ create_lattice(&md,DIAMOND,ALBE_LC_C,C,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
+ #endif
#else
- create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-#endif
+ #ifdef INIT_SI
+ create_lattice(&md,DIAMOND,LC_SI,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- // ATOM_ATTR_2BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,NULL);
- // 1,LCNTX,LCNTY,LCNTZ,NULL);
+ 0,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
+ #endif
+ #ifdef INIT_C
+ create_lattice(&md,DIAMOND,LC_C,SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ 1,LCNTX,LCNTY,LCNTZ,NULL,0,NULL);
+ #endif
+#endif
- /* create zinkblende structure */
- /*
-#ifdef ALBE
+ // zinkblende
+#ifdef INIT_3CSIC
+ #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,
+ create_lattice(&md,FCC,ALBE_LC_SIC,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
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,LCNTX,LCNTY,LCNTZ,&r);
-#else
+ create_lattice(&md,FCC,ALBE_LC_SIC,C,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
+ 1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
+ #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,
+ create_lattice(&md,FCC,TM_LC_SIC,SI,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 0,LCNTX,LCNTY,LCNTZ,&r);
+ 0,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
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,
+ create_lattice(&md,FCC,TM_LC_SIC,C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
- 1,LCNTX,LCNTY,LCNTZ,&r);
+ 1,LCNTX,LCNTY,LCNTZ,&r,0,NULL);
+ #endif
#endif
- */
/* check for right atom placing */
moldyn_bc_check(&md);
/* set temperature & pressure */
set_temperature(&md,atof(argv[2])+273.0);
- set_pressure(&md,BAR);
+ set_pressure(&md,0.0);
/* set amount of steps to skip before average calc */
set_avg_skip(&md,AVG_SKIP);
/* set p/t scaling */
//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
- //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
+ //set_pt_scale(&md,P_SCALE_BERENDSEN,0.01/(100*GPA),
// T_SCALE_BERENDSEN,100.0);
//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
moldyn_set_log(&md,LOG_TOTAL_ENERGY,LOG_E);
moldyn_set_log(&md,LOG_TEMPERATURE,LOG_T);
moldyn_set_log(&md,LOG_PRESSURE,LOG_P);
- moldyn_set_log(&md,VISUAL_STEP,LOG_V);
+ moldyn_set_log(&md,LOG_VOLUME,LOG_V);
+ moldyn_set_log(&md,VISUAL_STEP,LOG_A);
moldyn_set_log(&md,SAVE_STEP,LOG_S);
moldyn_set_log(&md,CREATE_REPORT,0);
projects / physik / posic.git / blobdiff