Can you put the entire stack trace?
Also, it should be “my_fworker.yaml” (with an underscore). It’s possible that the rlaunch command is not finding the file. If you can also attach your my_qadapter.yaml it would help debug
On Sat, May 5, 2018 at 2:24 PM, [email protected] wrote:
I am setting up atomate for the first time, on Stampede 2, following the instructions at https://hackingmaterials.github.io/atomate/installation.html . I can submit fireworks to run VASP, but they all fizzle. The traceback indicates line 110 in run_calc.py, called by run_task, is
vasp_cmd = env_chk(self[“vasp_cmd”], fw_spec)
and this calls the function env_check, but on line 59 of utils.py in the env_check function
leads to a KeyError: ‘vasp_cmd’
My “myfworker.yaml” reads as following
vasp_cmd: ibrun tacc_affinity vasp_std
I have tried removing tacc_affinity, as well as enclosing the entire
ibrun tacc_affinity vasp_std
in single quotes, with no success. I also am not certain that it is reading scratch_dir correctly because it isn’t changing to scratch when it tries to run. I am able to find the vasp_std executable using “which vasp_std”.
If you know what the problem is, please let me know.
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