Errors to use compute property/atom and dump commands to calculate mu, mux, ....

Hi Friends

To calculate mu, mux, … I use the following commands:

compute Mu sol property/atom mu mux muy muz

and then I dump the results as the following:

dump Mu sol custom 100 MU,2N6.22Dec id type xu yu zu c_Mu[1] c_Mu[2] c_Mu[3] c_Mu[4]

But I receive the following error:

ERROR: Compute property/atom for aidtom property that isn’t allocated

Also when I don’t use Compute property and just use the following dump command:

dump Mu sol custom 100 MU.22Dec id type mu mux muy muz

I receive the following error:

ERROR: Dumping an atom property that isn’t allocated

Would you please help me to solve these errors?

Thanks a lot,

Best Regards,

Nahid

Hi Friends

To calculate mu, mux, .... I use the following commands:

compute Mu sol property/atom mu mux muy muz

and then I dump the results as the following:

dump Mu sol custom 100 MU,2N6.22Dec id type xu yu zu c_Mu[1]
c_Mu[2] c_Mu[3] c_Mu[4]

But I receive the following error:

ERROR: Compute property/atom for aidtom property that isn't allocated

Also when I don't use Compute property and just use the following dump
command:

dump Mu sol custom 100 MU.22Dec id type mu mux muy muz

I receive the following error:

ERROR: Dumping an atom property that isn't allocated

Would you please help me to solve these errors?

the error message is pretty self-explanatory.
you try to dump some per atom property that
is not part of your atom style. that *cannot* work.

axel.

Are you using atom_style dipole? If not, then your
problem is what Axel says.

Steve

Hi Friends

I used the follwing

pair_style dipole/cut 9 10

Again I have the previous problems. The molecule is water.

I would be grateful if you help me,

Thanks a lot,

Best Regards,
Saly

Hi Friends

I used the follwing

pair_style dipole/cut 9 10

Again I have the previous problems. The molecule is water.

the question was about the _atom_style_.
in any case, it is near impossible to discuss
such problems with tiny scraps of information.

please produce a fully functional, small input
deck that reproduces your problem and people
can look into it.

I would be grateful if you help me,

first you have to help people to help you.

axel.

Hi Freinds

This is a sample of my input file.

Thanks

atom_style full
bond_style harmonic
angle_style harmonic
pair_style dipole/cut 9 10.0000 #lj/charmm/coul/long/opt 9 10.00000
dihedral_style charmm
kspace_style pppm 1e-4

Hi Freinds

This is a sample of my input file.

this is *again* incomplete and *cannot*
work even without the dump command.
in fact, this input makes no sense.

axel.

Atom_style full does not define a per-atom dipole,
hence you cannot dump it. Which was the answer
to your original question. Please read the atom_style doc
page and see what atom properties are defined
for each atom style.

Steve