X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=dea4d4bf3367e894a22a8860625be55881217650;hb=a32468230b319b32819f1b20fd28aa9659574d45;hp=a7613e2c84e08ae0a1a0eba64eccc81513e29ff6;hpb=6a467846e1bd9212bcfd4c5ac29f8954305aaff5;p=physik%2Fposic.git diff --git a/sic.c b/sic.c index a7613e2..dea4d4b 100644 --- a/sic.c +++ b/sic.c @@ -51,32 +51,54 @@ int insert_atoms(t_moldyn *moldyn) { for(j=0;jatom[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; @@ -101,8 +123,7 @@ int insert_atoms(t_moldyn *moldyn) { } add_atom(moldyn,INS_TYPE,INS_MASS,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); @@ -118,64 +139,99 @@ int sic_hook(void *moldyn,void *hook_params) { int steps; double tau; double dt; + double dp; hp=hook_params; md=moldyn; + tau=1.0; + steps=0; + /* 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); @@ -317,43 +373,69 @@ int main(int argc,char **argv) { /* 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 + #ifdef INIT_SI create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI, - //create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C, + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + 0,LCNTX,LCNTY,LCNTZ,NULL); + #endif + #ifdef INIT_C + create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C, + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + 1,LCNTX,LCNTY,LCNTZ,NULL); + #endif #else + #ifdef INIT_SI 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,LCNTX,LCNTY,LCNTZ,NULL); - // 1,LCNTX,LCNTY,LCNTZ,NULL); + 0,LCNTX,LCNTY,LCNTZ,NULL); + #endif + #ifdef INIT_C + create_lattice(&md,DIAMOND,LC_C,SI,M_SI, + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, + 1,LCNTX,LCNTY,LCNTZ,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, ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, 0,LCNTX,LCNTY,LCNTZ,&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, + ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB, 1,LCNTX,LCNTY,LCNTZ,&r); -#else + #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, @@ -362,8 +444,8 @@ int main(int argc,char **argv) { create_lattice(&md,FCC,TM_LC_SIC,C,M_C, ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB, 1,LCNTX,LCNTY,LCNTZ,&r); + #endif #endif - */ /* check for right atom placing */ moldyn_bc_check(&md); @@ -402,14 +484,14 @@ int main(int argc,char **argv) { /* 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); @@ -434,10 +516,14 @@ int main(int argc,char **argv) { 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); + /* next neighbour distance for critical checking */ + set_nn_dist(&md,0.25*ALBE_LC_SI*sqrt(3.0)); + /* * let's do the actual md algorithm now *