- create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,10,10,10);
+ create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,ATOM_ATTR_2BP,0,4,4,4);
+
+ /* setting a nearest neighbour distance for the moldyn checks */
+ set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */