Coordination number per atom

Theo_Score's picture
Submitted by Theo_Score on Wed, 01/11/2017 - 15:02

Hi all,

I am trying to get the coordination number of every atom during a simulation and I set out coord/atom command as

#Output settings, include total thermal energy
fix ts all check/timestep/gran 1000 0.15 0.15
compute rke all erotate/sphere
compute nconts all coord/atom 0.015 mix yes
thermo_style custom step atoms ke c_rke c_nconts f_ts[1] f_ts[2] vol
thermo 1000
thermo_modify lost ignore norm no
compute_modify thermo_temp dynamic yes

After running the script, i got:
ERROR: Thermo compute does not compute scalar (../thermo.cpp:744)

Can you be kind to advise me how I can output coord/atom output.

Thank you.