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.
sjplimp
December 24, 2012, 1:42pm
3
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.
sjplimp
December 26, 2012, 2:06pm
8
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