[DFTB-Plus-User] error with ELSI solvers

[Huy Pham]

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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