Hello,
I ran a number of workflows which consist of a static calculation followed by two non-self-consistent calculations, one in line mode and one in uniform mode. All of the static calculations fizzled, even though the calculations finished correctly and there were no errors reported in the custodian file or the .out and .err files. Using
lpad get_fws -s fizzled -d all
shows that there was a runtime error during the task.
[‘launches’][0][‘action’][‘stored_data’][’_stacktrace’] shows
“Traceback (most recent call last):\n File “/work/04391/tg836903/stampede2/atomate/atomate_env/lib/python3.6/site-packages/fireworks/core/rocket.py”, line 318, in run\n all_stored_data.update(m_action.stored_data)\nValueError: dictionary update sequence element #0 has length 8; 2 is required\n”
Here’s how I created the workflows, which are intended to be similar to the default band structure workflow, but without the initial relaxation (I already have relaxed structures):
for fname in filenames:
struct = Structure.from_file(fname + ‘.vasp’)
stat = StaticFW(structure = struct, vasp_cmd=‘ibrun tacc_affinity vasp_std’)
uni = NonSCFFW(parents=stat, vasp_cmd=‘ibrun tacc_affinity vasp_std’)
lin = NonSCFFW(parents=stat, mode=‘line’, vasp_cmd=‘ibrun tacc_affinity vasp_std’)
wf = Workflow([stat,uni,lin])
wf = add_modify_incar(wf, modify_incar_params={'incar_update':
{'KPAR': 2, 'NCORE': 4, 'NSIM': 8, 'EDIFF': 0.000002, 'LMAXMIX': 6,
'LSCALAPACK': '.FALSE.', 'ALGO': 'All'}})
lpad = LaunchPad.auto_load()
lpad.add_wf(wf)
Does anyone know why I’ve gotten this error? The only strange thing that I’m aware of is the use of ALGO ‘All’ in combination with ISMEAR -5, which triggers a warning in VASP but doesn’t seem to harm the calculation.
Thank you