moldyn->pt_scale|=ptype;
moldyn->p_tc=ptc;
- printf("[moldyn] p/t scaling:\n");
+ printf("[moldyn] p scaling:\n");
printf(" p: %s",ptype?"yes":"no ");
if(ptype)
moldyn->pt_scale|=ttype;
moldyn->t_tc=ttc;
- printf("[moldyn] p/t scaling:\n");
+ printf("[moldyn] t scaling:\n");
printf(" t: %s",ttype?"yes":"no ");
if(ttype)
moldyn->func3b_k1=tersoff_mult_3bp_k1;
moldyn->func3b_j2=tersoff_mult_3bp_j2;
moldyn->func3b_k2=tersoff_mult_3bp_k2;
- // missing: check 2b bond func
+ moldyn->check_2b_bond=tersoff_mult_check_2b_bond;
break;
case MOLDYN_POTENTIAL_AM:
moldyn->func3b_j1=albe_mult_3bp_j1;
printf("[moldyn] WARNING: forces too high / tau too small!\n");
/* zero absolute time */
- moldyn->time=0.0;
- moldyn->total_steps=0;
+ // should have right values!
+ //moldyn->time=0.0;
+ //moldyn->total_steps=0;
/* debugging, ignore */
moldyn->debug=0;
sched->count,i,moldyn->total_steps,
moldyn->t,moldyn->t_avg,
moldyn->p/BAR,moldyn->p_avg/BAR,
+ //moldyn->p/BAR,(moldyn->p-2.0*moldyn->ekin/(3.0*moldyn->volume))/BAR,
moldyn->volume,
(int)(t2.tv_sec-t1.tv_sec));
if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
return 0;
- d=sqrt(d);
-
/* now count this bonding ... */
ba=data;