Dear All
I am trying to calculate the dipole moment correlation function using fix/ave atom command.
The input file is given below:
dimension 3
units real
boundary p p p
kspace_style ewald 1.0e-4
kspace_modify order 3
atom_style full
pair_style lj/cut/coul/long 11.0
bond_style harmonic
angle_style harmonic
pair_modify mix arithmetic
newton off
read_data water_nvt.lammps
#read_restart xfile.restart.100000
group cat type 1
group ain type 2
group wtr type 1 2
neighbor 1.0 bin
neigh_modify delay 0 every 1 one 6000
minimize 1.0e-4 1.0e-6 100 1000
fix 1 wtr shake 0.0001 20 0 t 1 2 a 1 b 1
fix 2 all nvt temp 300.0 300.0 100.0
compute ab all rdf 200 1 1 1 2 2 2
fix 3 all ave/time 100 1 100 c_ab file rdf.out mode vector
compute bc all property/atom mux muy muz
fix 4 all ave/atom 1 100 100 mux muy muz c_bc file atom.out
timestep 0.5
thermo 1000
thermo_style custom step pe ke etotal temp press vol
restart 50000 z.restart
dump 1 all custom 10 z.output.dump id type efieldx efieldy efieldz
dump 2 all custom 10 z1.output.dump id mol type x y z
run 500000
but i get the error with the msg :compute property/atom for atom property that isn’t allocated
and if i caculate scaled positions using the same fix/ave statement it gives the error msg
:Illegal fix ave/atom command
How should i correct these errors?
I am using lammps Nov 2010 version.
Regards
DeepaK Ojha
School Of Chemistry
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