Author Topic: Error during phonon calculation  (Read 83 times)

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Offline Jyotirmoy Deb

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Error during phonon calculation
« on: June 20, 2020, 16:29 »
I have doped boron and nitrogen in twin-graphene structure. Phonon band structure calculation for same no of atom of pristine structure and one configuration of BN doped twin graphene is completed successfully but for some cases job terminated. Kindly suggest me  how to get phonon band structure. The input and corresponding output is attached herewith for your reference.

Offline mlee

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Re: Error during phonon calculation
« Reply #1 on: June 22, 2020, 11:41 »
 I saw the message of the bad termination of one of your application processes, ..at compute-0-2 in the log file.
Can you try to run again? It was running until 15/25 even in requiring a tighter tolerance than the default.

Offline NW

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Re: Error during phonon calculation
« Reply #2 on: June 22, 2020, 13:42 »
I have had this issue before, "EXIT CODE: 9". I think it is due to the shortage of available RAM.
Try to use less process instead of 16 cores. Maybe 8 cores can work.

Offline Jyotirmoy Deb

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Re: Error during phonon calculation
« Reply #3 on: June 22, 2020, 19:47 »
I have runed several times but everytime the job terminated showing the message "Exit Code: 9".  In the displacement file once I have observed that the problem is related to RAM. I have tried with reduce numer of processor and it does not work. But for similar symmetric structure the programme runs well.

Offline Tue Gunst

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Re: Error during phonon calculation
« Reply #4 on: June 23, 2020, 09:32 »
Hi,
This sounds like you don't have enough available memory.
Your possible ways forward:
1) To reduce memory consumption try to set the number of repetitions manually.
That is replace
repetitions=Automatic,
with
repetitions=[3,3,1] for instance. Check that the dispersion looks correct. One should converge with the number of repetitions.
2) Change LCAO basis set to a less memory consuming one. Usually FHI uses less memory than the default PseudoDOJO. But the accuracy might also be lower for some systems.
3) Allocate more memory per process on the server.