# 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.mode_gruneisen(max_iteration=10, min_iteration=1, delta_strain=0.002, supercell_matrix=np.diag([2, 2, 2]), cell=cell, pseudo_potential_map=ps_map, incar=[incar, incar_ph_rx, incar_ph_dsp], k_mesh=[[4, 4, 6], [4, 4, 6], [2, 2, 3]], job=[job, job.copy(task_name + "ph_relax"), job.copy(task_name + "ph")]) # Automatic calculation calc = cogue.autocalc(name=None, verbose=True) calc.append(task_name, task) # More tasks can be appended. calc.set_queue(ge.queue()) calc.run(check_period=10)
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") calc.set_queue(queue) # Run automation calc.run(check_period=10)
'O': 'O_PBE'} incar = vasp.incar() incar.set_structure_optimization() incar.set_encut(400) incar.set_prec("Normal") # Queue job = ge.job(script="vasp5212serial", shell="/bin/zsh", jobname=task_name, stdout="std.log", stderr="err.log") # Task task = vasp.bulk_modulus(max_iteration=2, cell=cell, pseudo_potential_map=ps_map, k_mesh=[4, 4, 6], incar=incar, job=job) # Automatic calculation calc = cogue.autocalc() calc.append(task_name, task) # More tasks can be appended. calc.set_queue(ge.queue()) calc.run(check_period=5) print "space group:", cogue.symmetry(cell)['international'] print "status:", task.get_status() # 201.411956183 GPa print "bulk modulus:", task.get_bulk_modulus(), "GPa"