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;
- */
+#endif
+#ifdef INS_RAND
// random
- //
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
// 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);
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);
dt=md->t_avg-md->t_ref;
if(dt<0)
dt=-dt;
- if(dt>INS_DELTA_TC)
+ if(dt>POST_DELTA_TC)
break;
/* decrease temperature */
hp->postrun_count+=1;
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
*