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")