LAMMPS and Atomsk

Hi all,

I would like to generate a structure in Atomsk and feed it to LAMMPS for minimization. After successful minimization, I would like to feed that final structure to Atomsk in a sequential manner. Can it be done within LAMMPS?

Thanks,
R

Hi all,

I would like to generate a structure in Atomsk and feed it to LAMMPS for minimization. After successful minimization, I would like to feed that final structure to Atomsk in a sequential manner. Can it be done within LAMMPS?

isn't that rather a question about Atomsk and thus should be asked in
the corresponding forum/mailing-list?

axel.

You could do that by writing a shell script.

Regards,
Shyamal

Could you please give me some idea how to interface LAMMPS and Atomsk?

To get help here, you need to specify details on what Atomsk produces as output that you hope LAMMPS can read.

And what Atomsk wants as input that you hope LAMMPS can produce.

Steve

Dear Steve,

I have a LAMMPS data file which I would like to feed to Atomsk. Atomsk is able to read LAMMPS data file. Then, Atomsk will assign a displacement field and will generate a new LAMMPS data file. LAMMPS will read data data file and will generate a new data. Agian that new data from LAMMPS will be feeding to Atomsk. Can it be done?

Thanks.

If the formats of exchanged files match, then sure.

(1) type the same commands you would use to do it step-by-step in a terminal window

into a batch script, and run the batch script

(2) to do 1000s of files, write a Python script that invokes the same sequence of commands,
many times in a loop

Steve