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Memory exhaustion by cell optimization
Date: 2020/03/28 20:46
Name: Hikaru Sawahata   <>

Dear OpenMX developers,

Hi, I have a trouble.

I computed the super cell system Atoms.Number = 16 in ISSP supercomputer systemB.
When I use cell optimization "OptC5", the calculation stopped at MD step =150 - 160.
This problem may be caused by memory limit exceeded (resources_used.mem is over 100GB).

Please let me know how to avoid this problem.
Do you have any idea?

Best regards,

Hikaru Sawahata
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Re: Memory exhaustion by cell optimization ( No.1 )
Date: 2020/03/28 21:16
Name: Mitsuaki Kawamura  <>

Dear Hikaru Sawahata

The solutions I know are
1, Increase nodes
2, Decrease MPI processes and increase OpenMP threads

Best regards,
Mitsuaki Kawamura (ISSP, U-Tokyo)
Re: Memory exhaustion by cell optimization ( No.2 )
Date: 2020/03/28 23:15
Name: T. Ozaki


The advice by Dr. Kawamura can be effecitve.
However, a more effetictive way is to reduce the number of MPI processes per node,
while keeping a signle OMP thread.

Also, even if your job is terminated, you can exactly restart the optimization using
the dat# file which allows us to restart with a set of exactly same parmereters such as
the approximate Hessian and variable prefactors generated during the optimization.
The optimization will start from the terminated optimization step with the dat# file.



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