Hello,
I am trying to perform the Si structure optimization test workflow on the Stampede2 cluster, but I am getting a traceback that seems to indicate the vasp executable I thought I specified is not being used. On Stampede2, we have to specify “ibrun vasp_std”,
but the custodian seems to have ended up looking for just “vasp”. This is despite specifying my vasp_cmd in the my_fworker.yaml file. I have copied the excerpt from the launches collection on my fireworks database below. Is there somewhere else I need to
force atomate to use the vasp_cmd I want? Like when I create the workflow?
Best,
Nick Wagner
{
“_id”: {
“$oid”: “598fd760915f24b1bc05eb95”
},
“fworker”: {
“name”: “stampede2”,
“category”: “”,
“query”: “{}”,
“env”: {
“db_file”: “/home1/03229/tg825281/anaconda3/envs/atomate_env/config/db.json”,
“vasp_cmd”: “ibrun vasp_std -n 128”
}
},
“fw_id”: 3,
“launch_dir”: “/scratch/03229/tg825281/block_2017-08-13-04-05-29-301218/launcher_2017-08-13-04-36-49-070734”,
“host”: “c428-064.stampede2.tacc.utexas.edu”,
“ip”: “206.76.200.16”,
“trackers”: [],
“action”: {
“stored_data”: {
“_message”: “runtime error during task”,
“_task”: {
“vasp_cmd”: “vasp”,
“job_type”: “double_relaxation_run”,
“max_force_threshold”: 0.25,
“ediffg”: null,
“auto_npar”: “>>auto_npar<<”,
“_fw_name”: “{{atomate.vasp.firetasks.run_calc.RunVaspCustodian}}”
},
“_exception”: {
“_stacktrace”: “Traceback (most recent call last):\n File “/home1/03229/tg825281/anaconda3/envs/atomate_env/codes/fireworks/fireworks/core/rocket.py”, line 253, in run\n m_action = t.run_task(my_spec)\n File “/home1/03229/tg825281/anaconda3/envs/atomate_env/codes/atomate/atomate/vasp/firetasks/run_calc.py”, line 185, in run_task\n c.run()\n File “/home1/03229/tg825281/anaconda3/envs/atomate_env/codes/custodian/custodian/custodian.py”, line 320, in run\n self._run_job(job_n, job)\n File “/home1/03229/tg825281/anaconda3/envs/atomate_env/codes/custodian/custodian/custodian.py”, line 376, in _run_job\n p = job.run()\n File “/home1/03229/tg825281/anaconda3/envs/atomate_env/codes/custodian/custodian/vasp/jobs.py”, line 205, in run\n p = subprocess.Popen(cmd, stdout=f_std, stderr=f_err)\n File “/home1/03229/tg825281/anaconda3/envs/atomate_env/lib/python3.6/subprocess.py”, line 707, in init\n restore_signals, start_new_session)\n File “/home1/03229/tg825281/anaconda3/envs/atomate_env/lib/python3.6/subprocess.py”, line 1333, in _execute_child\n raise child_exception_type(errno_num, err_msg)\nFileNotFoundError: [Errno 2] No such file or directory: ‘vasp’\n”,
“_details”: null
}