job auto-termination without any error signal

[lizzy bai]

Dear CP2K Users

I am modeling the system of water-air by running the AIMD.

After running around 1500 timesteps, the job automaticlly terminated without any error signal.

Then I restart the job, the restarted job automatically terminated again after running around 1500timesteps.

Now I have restarded 3 times and tried the version of CP2K 5.1 and 6.1. it still face this type of problem.

Here I attached the input file, .ener file and output file.

Does anyone can give me any suggestion about this situation?

Thank you very much.

Best Wishes

Liyi

[Thomas Kühne]

Dear Liyi, 

you can use GLOBAL/WALLTIME to terminate your job safely 

a half a minute before the hard timeout of your scheduler. 

Cheers, 

Thomas

Am 06.01.2020 um 04:45 schrieb lizzy bai <baili...@gmail.com>:

Dear CP2K Users

I am modeling the system of water-air by running the AIMD.

After running around 1500 timesteps, the job automaticlly terminated without any error signal.

Then I restart the job, the restarted job automatically terminated again after running around 1500timesteps.

Now I have restarded 3 times and tried the version of CP2K 5.1 and 6.1. it still face this type of problem.

Here I attached the input file, .ener file and output file.

Does anyone can give me any suggestion about this situation?

Thank you very much.

<WeChat Image_20200106123720.png>

<WeChat Image_20200106123725.png>

Best Wishes

Liyi

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<new_waterair.inp><WATER-1.ener><aimd-md.o13606><WeChat Image_20200106123720.png><WeChat Image_20200106123725.png>

==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

tdku...@mail.upb.de

+49/(0)5251/60-5726

[lizzy bai]

Dear Thomas,

Thank you very much for your help. I would add the GLOBAL/WALLTIME in the head of input file.

And~ may I know what is the exactly information about the "a half a minute before the hard timeout of your scheduler". I could not fullly understand.

Thank you

Best Regards

Liyi Bai 

Thomas Kühne <tku...@gmail.com> 于2020年1月6日周一 下午6:49写道：

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[lizzy bai]

Dear Prof.D.Kuhne and CP2K users,

I have tried to use the WALLTIME as following, the job still auto-terminated after around 1500 timesteps.

Does anyone who have any idea about this auto-terminated problem?

Thank you very much!

&GLOBAL
  PROJECT WATER
  RUN_TYPE MD
  WALLTIME 800000
  IOLEVEL  LOW
&END GLOBAL

Best regards

Liyi

Thomas Kühne <tku...@gmail.com> 于2020年1月6日周一 下午6:49写道：

Dear Liyi, 

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3628CE0D-873B-4CB0-9808-E4508BF56F66%40gmail.com.

[lizzy bai]

Dear Prof.Travis

Thank you very much for your relpy.

I am using below job script file instead of the PBS script format. And I have not wrote the Walltime for that script.

#!/bin/bash

# pe request

#$ -pe fill_up 20

# our Job name 

#$ -N md-aimd

#$ -S /bin/bash

#$ -q all.q

#$ -V

#$ -cwd

Best Wishes

Liyi

在 2020年1月7日星期二 UTC+9下午11:15:56，Travis写道：

Hi,

What walltime are you requesting in your PBS script? The value you gave in GLOBAL/WALLTIME is over 9 days and it appears your job is terminated in less than 1 day, so this does nothing.

-T

[lizzy bai]

Dear Pror.Travis and CP2K Users.

I am not sure if it has default Walltime in my job script file. But, when using the same job settings, I can run lammps input file no matter how many timesteps I setup.As I just use Cp2k for 2 months, I am not sure if there is any problem with the input file.

Another problem is my current compiled CP2K6.1 can not run parallel nodes. So here I just assign  20 cores for one node.I have no idea how to solve this problem. I would be grateful if anyone who faced this similar problem could provide any suggestion.

Thank you very much

Best regards

Liyi

Travis <polla...@gmail.com> 于2020年1月8日周三 上午1:27写道：

Hi,

Is there a default walltime for your system? It looks like your calculations are quitting pretty consistently after ~18 hours. Can you set your walltime to 168 hours? Then you could add GLOBAL/WALLTIME 604440 (167.9 hours) to stop a few minutes before hitting the max walltime to allow time to copy back your work.

-T

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