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 c_MSDeq c_MSDeq c_MSDeq 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?