Need Help !!

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#1

Dear users,

I am trying to run a simulation of two atom types Carbon and Oxygen. Total of 100 atoms. If I am running this simulation for only one atom type carbon, it’s working just fine but if I am adding Oxygen in the data file, it’s giving me the following error.

ERROR: All pair coeffs are not set (…/pair.cpp:233)

I have attached my data file, input file, and log file. If anybody could help that would be very great.

Regards,
Umer

PE_cl100.in (1.42 KB)

PE_cl1002.dat (21 KB)

log.PE_cl100.txt (1.34 KB)

#2

These lines are not sufficient when you have 2 atom types:

pair_style lj/cut 5.0
pair_coeff 1 2 0.112 4.01 10.5

You need a pair coeff for 1 1 and 2 2 and optionally for 1 2
See the pair_coeff doc page for details.

Steve