compute orientorder/atom command

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1

Dear LAMMPS Users,

I would like to ask a question in regards to “compute orientorder/atom command”. for water in characteristic the state of water-Ice (liquid-solid) phase. I have MoS2nanotube which filled rigid-water(TIP4p/ICE).

I am using ‘lammps-17Nov16’ version of LAMMPS.

when I used this compute:

compute orient water orientorder/atom degrees 5 4 6 8 10 12 nnn 12 cutoff 8.5

fix avequ all ave/time 100 5 1000 v_Temp v_Pe v_Press c_Pke c_Pvirial v_Enthalpy v_Etotal c_Pe_water c_orient c_MSDeq[1] c_MSDeq[2] c_MSDeq[3] c_MSDeq[4] file aveequ.txt

I found this error:
ERROR: Fix ave/time compute does not calculate a scalar (…/fix_ave_time.cpp:153)

what can I do for solving this error?

Kind regards,

2

Compute orientorder/atom returns a per-atom quantity, so it cannot be used directly in fix ave/time. You either need to average it per atom or select one or a few atoms o output. Alternatively, you could dump the quantity to a dump file and process/visualize it from there.

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Thank you very much.

sincerely yours,

Best.