AtC examples: missing *.init files?

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1

Hello,

I’ve just downloaded the master branch of LAMMPS using git. I’m reading “examples/USER/atc/README”. The file mentions
‘temp.init - Initial set of atomic positions and velocities’

as one of the input files for the ‘thermal’ and ‘two_temperature’ examples. But there are no such files in the corresponding folders. So LAMMPS fails to run the “in.*” files that contain the command “read_data temp.init”.

Could you please point out the location of the files “temp.init”? I would like to reproduce several AtC examples.

2

I don’t see those 2 files in the master repo either. I’m CCing Reese

and Jeremy to see if they know what is up on this.

Specifically examples/USER/atc/foo/temp.init seems to be missing

where foo = thermal or two_temperature. Looks like these

are input data files ??

Steve

3

Yes, those are input files and should be included.

4

Jeremy - great, can you send them (It think there are 2 files) to

me or Axel, so we can include them in the next patch?

Steve

5

After searching for ‘read_data’ commands in all AtC examples, I think there are more missing files:

thermal/temp.init
thermal/all_atoms.init

cauchy_born/read_xref_1.init
cauchy_born/ftcb_constV_setup.init

two_temperature/temp.init
two_temperature/cutout.init
two_temperature/uniform_heating.init
two_temperature/uniform_exchange.init

elastic/temp.init

molecule/quartic_bonds.data
molecule/water.init
molecule/harmonic_bonds.init
molecule/waterequil.init

mesh/temp.init
mesh/semicircle.init

fluids/post_eq.init
fluids/interface_init.data
fluids/waternve.atm
fluids/velocities.init
fluids/temp.init
fluids/concentration_init.data

?? hardy/nvt.data should be renamed to ‘nvt.init’ ??

Jeremy, Reese, could you please find those input files? The *.screen files in the example folders show that the examples were successfully run some time ago.

6

Jeremy, Reese,

could you please clarify why the following examples do not work?

(examples/USER/atc/drift_diffusion/)

  • ddm_schrodinger

  • finite_well

  • poisson2d_noatoms

  • schrodinger-poisson2d_Jconstraint

  • schrodinger-poisson2d_convective

  • schrodinger-poisson2d_noatoms

I would like to use schrodinger_poisson_solver in particular.
What are the reasons that make some fix_modify command arguments invalid?

How complicated are the issues? Can it be possible for me to resolve them with little effort?
Jeremy, Reese, please give me some hints because it will take long to work something out having only the source code.