Relaxation: run

The work path of each task should be in the form like confs/mp-*/relaxation and all task is in the form like confs/mp-*/relaxation/relax_task.

The machine.json file should be applied in this process and the machine parameters (eg. GPU or CPU) are determined according to the task type (VASP or LAMMPS). Then in each work path, the corresponding tasks would be submitted and the results would be sent back through make_dispatcher.

Take deepmd run for example:

nohup dpgen autotest run relaxation.json machine-ali.json > run.result 2>&1 &
tree confs/std-fcc/relaxation/

the output would be:

confs/std-fcc/relaxation/
|-- frozen_model.pb -> ../../../frozen_model.pb
|-- in.lammps
|-- jr.json
`-- relax_task
    |-- conf.lmp
    |-- dump.relax
    |-- frozen_model.pb -> ../frozen_model.pb
    |-- in.lammps -> ../in.lammps
    |-- inter.json
    |-- log.lammps
    |-- outlog
    |-- POSCAR -> ../../POSCAR
    `-- task.json

dump.relax is the file storing configurations and log.lammps is the output file for lammps.