the firework state is "COMPLETED" however the "has_vasp_completed" in launch is "false"

FireWorks
1

Hi Anubhav,

Now I have several fireworks to run VASP calculation. The results show that these fireworks have “COMPLETED” in the firework state,
however the “has_vasp_completed” keyword in each launch is marked as “false.” These fireworks might need more steps to converge,
so I think the rerun_fws might help if “-cp” or “-pd” arguments can be applied. Unfortunately since the fireworks state are “COMPLETED”
the launchpad just skip them without any operation.

Would it be possible to have them rerun either in previous directory or have the calculated files copied to new directory?
Or any suggestions that can keep the VASP running until has_vasp_completed=true?

Best Regards,

Lianshan

2

Hi Lianshan,

A quick note that this list is a bit more about FireWorks issues rather than VASP / Materials Science questions. Thus, it would belong better in matproj-develop:

https://groups.google.com/forum/#!forum/matproj-develop

That said, in order to save some time this time perhaps I can address your question now:

  • First, the error indicates that although VASP has finished, the calculation is not converged (i.e. the results cannot be trusted). From the FWS perspective, though, the script ran fine and did not throw any errors so it is correctly marked as COMPLETED. So the codes are operating as expected.

  • The first step you want to do in addressing this error is make sure you are running the calculation through “custodian”, which will detect and fix errors within the job itself.

  • The next step you want to do is to write some wrapper code around the job so that if the job state is not successful, you return a FWAction that is FIZZLED. Then at least you will know which jobs have failed and can rerun them manually as desired.

  • Finally, if you want to do automatic fixes and reruns of FIZZLED jobs, there is a an “_allow_fizzed_parents” option in FWS that will continue to the next job even if the parent is FIZZLED. This child job can detect what went wrong in the parent and then take appropriate action, e.g. use a dynamic FWAction to create more jobs. This is what is done in the MPWorks code used by Materials Project.

Unfortunately, this is about the extent of help I can provide in helping you design your custom workflow - best of luck!

Best,

Anubhav

···

On Tue, Sep 8, 2015 at 2:27 PM, lianshan lin [email protected] wrote:

Hi Anubhav,

Now I have several fireworks to run VASP calculation. The results show that these fireworks have “COMPLETED” in the firework state,
however the “has_vasp_completed” keyword in each launch is marked as “false.” These fireworks might need more steps to converge,
so I think the rerun_fws might help if “-cp” or “-pd” arguments can be applied. Unfortunately since the fireworks state are “COMPLETED”
the launchpad just skip them without any operation.

Would it be possible to have them rerun either in previous directory or have the calculated files copied to new directory?
Or any suggestions that can keep the VASP running until has_vasp_completed=true?

Best Regards,

Lianshan

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