I m trying to run NpT/NsT Berendsen simulations of a DBT doped Anthracene crystal on dlpoly 4.09 on windows 10 (via windows’ cmd). When I simulate a pure Anthracene crystal the simulations run smoothly.
However, if I try to add a DBT molecule in the simulation I get the same problem as Julien:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
first please update, you really use some old version of dlpoly.
second after looking at your inputs the periodic boundary conditions
are wrong. load the working and non working and you will see what I
mean. Your molecules at the fringe of the box are broken.
The molecules are broken on purpose, because there is no other way to contain Anthracene’s formation in a parallelepiped cell. So, the boundary conditions should be fine.
Could there be any other reason for the error?
vesta is smart enough to complete the molecules over the PBC.
as you can see that does not happen because i suspect the box is simply to big and “breaks” the molecules. do not confuse this with wrapping.
if you look at the output you can see the energy all over. and then a dihedral failure. all these indicate an input issue.
