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;
}
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);
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);
/* 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,
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);
/* 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);
+ /* 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
*
projects / physik / posic.git / blobdiff