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"scf.restart" before finishing the first calculation
Date: 2020/07/30 19:54
Name: Maedeh   <rasekh.maede@gmail.com>

Dear OpenMX developers,
Hi,

I am running an OpenNMX job on a supercomputer server. unfortunately, I have a 1-day max calculation time for each running job.
it seems that the Restarting option of OpenMX only works after finishing the first calculation.
I was wondering if there is a way to restart the file to continue from the last SCF step before getting converged or finishing the first calculation? my calculating structure has about 400 atoms or more.

Kind regards,
Maedeh
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Re: "scf.restart" before finishing the first calculation ( No.1 )
Date: 2020/07/30 16:31
Name: Naoya Yamaguchi

Dear Maedeh,

>I was wondering if there is a way to restart the file to continue from the last SCF step before getting converged or finishing the first calculation?
I think that there is no way in the current implementation, but you can make OpenMX write the restart files by the on-the-fly control of SCF mixing parameters (http://www.openmx-square.org/openmx_man3.9/node42.html) even if the calculation is not finished. To manually finish the calculation, you can pass "scf.maxIter 1" through the function. But I believe that it is better to find the appropriate mixing parameters by adjusting them through many trials.

Regards,
Naoya Yamaguchi
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Re: "scf.restart" before finishing the first calculation ( No.2 )
Date: 2020/07/30 19:58
Name: Maedeh  <rasekh.maede@gmail.com>

Dear Naoya,

Thanks for your help and suggestion.
So I should see what can I do.

Best regards,
Maedeh
メンテ
Re: "scf.restart" before finishing the first calculation ( No.3 )
Date: 2020/07/31 12:06
Name: T. Ozaki

Hi,

"On-the-fly control of SCF mixing parameters" can be a way to save the restart files.
Or if you insert the following lines in the SCF loop of DFT.c,


RestartFileDFT("write",MD_iter,&Uele,H,CntH,&etime);
MPI_Barrier(mpi_comm_level1);

you may be able to save the restart files every SCF iteration.


Regards,

TO
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Re: "scf.restart" before finishing the first calculation ( No.4 )
Date: 2020/08/01 18:29
Name: Maedeh  <rasekh.maede@gmail.com>

Dear prof. Ozaki,
Thank you, I will try this option.

Best regards,
Maedeh
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