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.