[DFTB-Plus-User] error with ELSI solvers

[Bálint Aradi]

Dear Huy,

For the segfault: Often a limited stack size is the reason (hits me 
often). Could you check, whether that is the case? (ulimit -s unlimited)

As for the PEXSI problem. The error message is generated by the PEXSI 
library within ELSI. I am definitely not a PEXSI expert, but having a 
quick look at the PEXSI code in ELSI

https://gitlab.com/ElectronicStructureLibrary/elsi-interface/-/blob/master/src/elsi_util.f90#L423

suggests, that the product of the number of poles per process 
(ProcsPerPole), the number of poles (Poles) and the number of processors 
used to search the Fermi level (muPoints) should be greater or equal 
than the number of the MPI processes.

I hope this helps.

Best regards,

BálintBest regards,

Bálint



On 28.01.22 01:58, Huy Pham wrote:
> Hi All,
> 
> I have a problem when running short MD simulation using DFTB plus with 
> different solvers in ELSI. I used the 3ob dataset, the system is a 
> molecular crystal (C, H, N, O) with 576 atoms (supercell).
> 
> The simulation was fine with ELPA, but if I changed the solver to OMM or 
> NTPoly, the simulations crashed after finishing the first SCF. The error 
> is "SIGSEGV, segmentation fault occurred" which is difficult to track down.
> 
> When using PEXSI, the error is below:
> **Error! MPI task      38 in elsi_dm_complex_sparse: Number of MPI tasks 
> per pole too small
> **Error! MPI task     270 in elsi_dm_complex_sparse: Number of MPI tasks 
> per pole too small
> **Error! MPI task       3 in elsi_dm_complex_sparse: Number of MPI tasks 
> per pole too small
> **Error! MPI task     219 in elsi_dm_complex_sparse: Number of MPI tasks 
> per pole too small
> I couldn't find any related info in the manual. According to the error 
> message, I have tried to increase the number of MPI tasks, still waiting 
> for the simulation to run. Reducing the number of poles doesn't help, as 
> at some point, the error "Too few PEXSI poles" will happen.
> 
> Any suggestion would be appreciated!
> 
> Thanks,
> Huy
> 
> -- 
> 
> C. Huy Pham, Ph.D.
> 
> Staff Scientist
> 
> Lawrence Livermore National Laboratory
> 
> Physical and Life Sciences Directorate
> 
> Materials Science Division, L-287
> 
> 7000 East Ave, Livermore, CA 94550
> 
> Phone: (925) 422-7881
> 
> _______________________________________________
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/

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