moldyn->func3b_k1=tersoff_mult_3bp_k1;
moldyn->func3b_j2=tersoff_mult_3bp_j2;
moldyn->func3b_k2=tersoff_mult_3bp_k2;
moldyn->func3b_k1=tersoff_mult_3bp_k1;
moldyn->func3b_j2=tersoff_mult_3bp_j2;
moldyn->func3b_k2=tersoff_mult_3bp_k2;
printf("[moldyn] WARNING: cutoff > 0.5 x dim.y\n");
if(moldyn->cutoff>0.5*moldyn->dim.z)
printf("[moldyn] WARNING: cutoff > 0.5 x dim.z\n");
printf("[moldyn] WARNING: cutoff > 0.5 x dim.y\n");
if(moldyn->cutoff>0.5*moldyn->dim.z)
printf("[moldyn] WARNING: cutoff > 0.5 x dim.z\n");
sched->count,i,moldyn->total_steps,
moldyn->t,moldyn->t_avg,
moldyn->p/BAR,moldyn->p_avg/BAR,
sched->count,i,moldyn->total_steps,
moldyn->t,moldyn->t_avg,
moldyn->p/BAR,moldyn->p_avg/BAR,
if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
return 0;
if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
return 0;