Error in "post_fp_cp2k" link, ask for help.

[bizhisheng]

Hello, everybody!

I recently encountered a problem during the operation of DPGEN, and I still can't solve it. So let's ask the professionals.

In the process of running the CH4 case given by DPGEN official website, it is very smooth. When I changed the system to TiO2, the following error appeared in the "post_fp_cp2k" link. (nohup.out file)

The difference between CH4 and TiO2 cases is that TiO2 takes 2000K temperature.

Thank you for reading, and look forward to having experts provide valuable suggestions and opinions!
nohup.txt

[njzjz]

@robinzyb Could you take a look?

[robinzyb]

I found the dpdata didn't find cell in your dpgen output. this is most probably caused by empty appending. you can try to write a loop by yourself using dpdata to read cp2k data in 02.fp files to find out the output with problem.

[12jscvb]

Hello, I have the same problem as you. Have you solved your problem?

[bizhisheng]

@robinzyb Could you take a look?

Professor Zhuang
Hello, you mean to let me use the "cp2kdata" toolkit, right? Excuse me, how can I embed cp2kdata into dpgen?

[robinzyb]

I didn't mean that. I am not sure if some calculation in fp.02 haven't done or read properly. Could you upload the whole fp.02?

[bizhisheng]

I didn't mean that. I am not sure if some calculation in fp.02 haven't done or read properly. Could you upload the whole fp.02?

Professor zhuang
Hello, this is 02.fp related documents for your reference.
02.fp.zip

[robinzyb]

because none of your cp2k calculation is converged.

tsf-500-wpa-7-033:robinzhuang(02.fp)$ grep NOT task.000.00000*/output*
task.000.000000/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
task.000.000001/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
task.000.000002/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
task.000.000003/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
task.000.000004/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
task.000.000005/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
task.000.000006/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
task.000.000007/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
task.000.000008/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
task.000.000009/output: *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***

I will add error message for this, later.

[robinzyb]

This problem should be fixed #1245, which is now in the devel branch. But it hasn't merged to main/master branch. To avoid the problem, try install DP-GEN In devel branch. @bizhisheng

[robinzyb]

One more, it is abnormal that all cp2k jobs are failed. check the setups

[bizhisheng]

Professor Zhuang
Thank you for checking. Your suggestion is very important to me, and I will carefully check the related mistakes. I wish you success in your work and good health!

[bizhisheng]

Hello, I have the same problem as you. Have you solved your problem?

Hello, I haven't solved the related problem for the time being, but you can read the comments in the follow-up. Maybe it will help you.