Error: All the point atoms are classified as surface atoms.

[akareem28]

Hi Sir,
I am trying to calculate the Voronoi polyhedra for propanol-ethanol binary mixture. I am getting an following error while running this vorotis code. I have attached the input files for the reference.
voronoi_ps3.txt
dump_propanol_90_lammpstrj.log

[vorotis]

Hi akareem28,

Thank you for your inquiry.

Because the distance r_ij is shorter than the cutoff distance R_c for all pairs of atoms i and j, the error message "Error: All the point atoms are classified as surface atoms." is shown. This means that no Voronoi polyhedra are made.

To perform accurate calculations, please set a sufficiently larger value for the cutoff.radius keyword. If the value is larger than the threshold, which depends on the system, accurate calculations can be performed. However, setting too large a value will increase the computational time significantly.

Please refer to p.10 of Vorotis 1.1.0 User Guide for a more detailed information.

Best regards,
Kengo Nishio

[akareem28]

Thank you

[KupaCapital]

Cool