[Pw_forum] Can I get away with restart_mode="restart" in this case? max_seconds did not end the calculation right.

[Joshua Davis]

Continued... (Sent before I meant to)

I did try to use disk_io = "high", but I ran into "davcio (10)" read and
write errors so I just used the default "low" option.  There were wfc file
written in my outdir too.

Below contains much of the control options I used:

&CONTROL
   title = 'MgB5C2PP_NORMCON_HSE_ec140_5kp_115bnd_1Q',
   calculation = 'scf',
   pseudo_dir = './pot',
   outdir = './scratch',
   prefix = 'MgB5CPP_NC_PBE_ec140_5kp_115bnd',
   etot_conv_thr = 1.0D-5,
   forc_conv_thr = 1.0D-4,
   verbosity = 'high',
   wf_collect = .true.,
   max_seconds = 84600
 /

 &SYSTEM
   ibrav = 0,
   nat = 52,
   ntyp = 3,
   ecutwfc = 140,
   nspin = 1,
   occupations = 'fixed',
   nbnd = 115,
   input_dft = 'hse',
   screening_parameter = 0.106,
   nqx1 = 1, nqx2 = 1, nqx3 = 1
 /

 &ELECTRONS
   mixing_beta = 0.7,
   conv_thr = 1.D-8,
   electron_maxstep = 200
 /


ATOMIC_SPECIES
 Mg 24.305 Mg.pbe-hgh.UPF
 B 10.81 B.pbe-hgh.UPF
 C 12.011 C.pbe-hgh.UPF


K_POINTS (automatic)
 5 5 5  0 0 0

The calculation ended with:

    100 total processes killed (some possibly by mpirun during cleanup)

in the out file, and the following was in the scheduler output file:

    mpirun: killing job...


--------------------------------------------------------------------------
    mpirun noticed that process rank 0 with PID 26679 on node scw-003
exited on signal 0 (Unknown signal 0).

--------------------------------------------------------------------------
    =>> PBS: job killed: walltime 86427 exceeded limit 86400
    mpirun: abort is already in progress...hit ctrl-c again to forcibly
terminate



Other info:   The system runs CentOS 6.6, and I am running QE5.3 compiled
with ifort 13.01

Any help would be much appreciated.
----------------------------------------------------------------------------------------------------------------
Joshua D. Davis

Graduate Assistant
Department of Chemistry
Michigan State University
-----------------------------------------------------------------------------------------------------------------

On Mon, Feb 15, 2016 at 11:55 AM, Joshua Davis <davis101 at chemistry.msu.edu>
wrote:

> Dear pwscf fourm,
>
> I am currently trying to run an HSE calculation on my university's high
> performance cluster.  To make sure the density and wave-functions are
> written properly before scheduled session ends I usually use max_seconds to
> stop the calculation.  The max_seconds function did stop the calculation
> and was ended by the scheduler.  Can I still  use the wave-function files
> even though the calculation did not end right?
>
> The default disk_io is set to the default "low".  I did try to use disk_io
> = "high", but I ran into "davcio (10)"
>
>
> ----------------------------------------------------------------------------------------------------------------
> Joshua D. Davis
>
> Graduate Assistant
> Michigan State University
>
>
> -----------------------------------------------------------------------------------------------------------------
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160215/c861fe80/attachment.html>