[Q-e-developers] error in restarting spin-polarized SCF with QE 5.1.1

[Marco Govoni]

Hi, 

I have problems in restarting the SCF simulation. 

I’m running a spin-polarized (nspin=2) SCF simulation (besides task and diag, I’m not activating other parallelization levels than R&G division). 
I set max_seconds and from_scratch, yielding a clean interruption of the SCF (unconverged) cycle (few iterations only are done). 
Then when I restart, the code crashes giving the follow message. 

     Calculation restarted from scf iteration #     4

     total cpu time spent up to now is       14.3 secs

     per-process dynamical memory:   131.3 Mb

     Self-consistent Calculation

     iteration #  4     ecut=   120.00 Ry     beta=0.20
     Calculation restarted from kpoint #     3
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 11.0
Application 228717 exit codes: 134
Application 228717 exit signals: Killed

This is a gamma_only simulation so there must be a typo in “ kpoint # 3 “, maybe it is scf iteration. 
Plus the code exists and a trace of the errors gives 

pw.x               0000000001C1CA89  Unknown               Unknown  Unknown
pw.x               0000000001C1B35E  Unknown               Unknown  Unknown
pw.x               0000000001BCF642  Unknown               Unknown  Unknown
pw.x               0000000001B4B998  Unknown               Unknown  Unknown
pw.x               0000000001B521B2  Unknown               Unknown  Unknown
pw.x               0000000000CCBED0  Unknown               Unknown  Unknown
pw.x               0000000000D787FB  Unknown               Unknown  Unknown
pw.x               0000000001C38131  Unknown               Unknown  Unknown
pw.x               0000000001A32B32  Unknown               Unknown  Unknown
pw.x               0000000001A25710  Unknown               Unknown  Unknown
pw.x               0000000001A258BD  Unknown               Unknown  Unknown
pw.x               00000000019E3D43  Unknown               Unknown  Unknown
pw.x               00000000007F4003  reduce_base_real_         223  mp_base.f90
pw.x               00000000007E1AFC  mp_mp_mp_sum_rt_         1382  mp.f90
pw.x               00000000005D17AC  sum_band_IP_sum_b         548  sum_band.f90
pw.x               00000000005C4982  sum_band_                 123  sum_band.f90
pw.x               00000000004786EF  electrons_scf_            478  electrons.f90
pw.x               0000000000475C0D  electrons_                133  electrons.f90
pw.x               00000000004011BC  run_pwscf_                 90  run_pwscf.f90
pw.x               0000000000401023  MAIN__                     30  pwscf.f90
pw.x               0000000000400F76  Unknown               Unknown  Unknown
pw.x               0000000001C31D81  Unknown               Unknown  Unknown
pw.x               0000000000400E41  Unknown               Unknown  Unknown

Let me know. 

Marco


--
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Marco Govoni, Ph.D.
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Institute for Molecular Engineering 
The University of Chicago
5747 South Ellis Avenue 
Chicago, IL 60637 
http://galligroup.uchicago.edu/People/mgovoni.php
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