Hi everyone,
I am new to atomate. I managed to install atomate in stampede2 and was successfully able to run Gibbs Free Energy workflows as mentioned in tutorial. I got the final plot without any error messages. Meanwhile, running bandstructure workflows from the same tutorial gives me following error:
Traceback (most recent call last):
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/fireworks/core/rocket.py”, line 262, in run
m_action = t.run_task(my_spec)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/atomate/vasp/firetasks/run_calc.py”, line 204, in run_task
c.run()
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/custodian/custodian.py”, line 328, in run
self._run_job(job_n, job)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/custodian/custodian.py”, line 399, in _run_job
p = job.run()
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/custodian/vasp/jobs.py”, line 213, in run
p = subprocess.Popen(cmd, stdout=f_std, stderr=f_err)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/subprocess.py”, line 769, in init
restore_signals, start_new_session)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/subprocess.py”, line 1516, in _execute_child
raise child_exception_type(errno_num, err_msg, err_filename)
FileNotFoundError: [Errno 2] No such file or directory: ‘vasp’: ‘vasp’
Traceback (most recent call last):
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/fireworks/core/rocket.py”, line 262, in run
m_action = t.run_task(my_spec)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/atomate/vasp/firetasks/run_calc.py”, line 204, in run_task
c.run()
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/custodian/custodian.py”, line 328, in run
self._run_job(job_n, job)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/custodian/custodian.py”, line 399, in _run_job
p = job.run()
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/site-packages/custodian/vasp/jobs.py”, line 213, in run
p = subprocess.Popen(cmd, stdout=f_std, stderr=f_err)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/subprocess.py”, line 769, in init
restore_signals, start_new_session)
File “/work/06113/tg854123/stampede2/miniconda3/envs/atomate_env/lib/python3.7/subprocess.py”, line 1516, in _execute_child
raise child_exception_type(errno_num, err_msg, err_filename)
FileNotFoundError: [Errno 2] No such file or directory: ‘vasp’: ‘vasp’
Bishal