incar.set_pstress(800)
incar_phonon = vasp.incar()
incar_phonon.set_electronic_structure()
# Queue
job = ge.job(script="mpirun vasp5212mpi",
shell="/bin/zsh",
jobname=task_name,
pe="mpi* 4",
stdout="std.log",
stderr="err.log")
# Task
task = vasp.phonon(max_iteration=10,
min_iteration=1,
supercell_matrix=np.diag([2, 2, 2]),
cell=cell,
pressure_target=80,
pseudo_potential_map=ps_map,
incar=[incar, incar_phonon],
k_mesh=[[4, 4, 6], [2, 2, 3]],
k_shift=[[0, 0, 0], [0, 0, 0.5]],
job=job)
# Automatic calculation
calc = cogue.autocalc(name=task_name, verbose=True)
calc.append(task_name, task) # More tasks can be appended.
calc.set_queue(ge.queue())
calc.run(check_period=10)
incar.set_pstress(800)
incar_phonon = vasp.incar()
incar_phonon.set_electronic_structure()
# Queue
job = ge.job(script="mpirun vasp5212mpi",
shell="/bin/zsh",
jobname=task_name,
pe="mpi* 4",
stdout="std.log",
stderr="err.log")
# Task
task = vasp.phonon(max_iteration=10,
min_iteration=1,
supercell_matrix=np.diag([2, 2, 2]),
cell=cell,
pressure_target=80,
pseudo_potential_map=ps_map,
incar=[incar, incar_phonon],
k_mesh=[[4, 4, 6], [2, 2, 3]],
k_shift=[[0, 0, 0], [0, 0, 0.5]],
job=job)
# Automatic calculation
calc = cogue.autocalc(name=task_name, verbose=True)
calc.append(task_name, task) # More tasks can be appended.
calc.set_queue(ge.queue())
calc.run(check_period=10)
incar_phonon.set_electronic_structure()
# Grid engine job
job = ge.job(script="mpirun vasp5212mpi",
shell="/bin/zsh",
jobname=task_name,
pe="mpi* 4",
stdout="std.log",
stderr="err.log")
# VASP phonon task
task = vasp.phonon(max_iteration=10,
min_iteration=1,
supercell_matrix=np.diag([2, 2, 2]),
cell=cell,
pseudo_potential_map=ps_map,
incar=[incar, incar_phonon],
k_mesh=[[6, 6, 4], [3, 3, 2]],
k_shift=[[0.5, 0.5, 0], [0, 0, 0]],
job=job)
# Automation system
calc = cogue.autocalc(name=task_name, verbose=True)
# Register task(s)
calc.append(task_name, task) # More tasks can be appended.
# Register queue
shell = spur.SshShell(hostname="remotehost",
missing_host_key=spur.ssh.MissingHostKey.accept)
queue = ge.queue(ssh_shell=shell, temporary_dir="/home/bob/coguetmp")
incar_phonon.set_electronic_structure()
# Grid engine job
job = ge.job(script="mpirun vasp5212mpi",
shell="/bin/zsh",
jobname=task_name,
pe="mpi* 4",
stdout="std.log",
stderr="err.log")
# VASP phonon task
task = vasp.phonon(max_iteration=10,
min_iteration=1,
supercell_matrix=np.diag([2, 2, 2]),
cell=cell,
pseudo_potential_map=ps_map,
incar=[incar, incar_phonon],
k_mesh=[[6, 6, 4], [3, 3, 2]],
k_shift=[[0.5, 0.5, 0], [0, 0, 0]],
job=job)
# Automation system
calc = cogue.autocalc(name=task_name, verbose=True)
# Register task(s)
calc.append(task_name, task) # More tasks can be appended.
# Register queue
shell = spur.SshShell(hostname="remotehost",
missing_host_key=spur.ssh.MissingHostKey.accept)
queue = ge.queue(ssh_shell=shell, temporary_dir="/home/bob/coguetmp")