[QE-users] Error happens after setting max_seconds in turbo_davidson.x

[Iurii TIMROV]

Please read carefully how to ask questions on the pw_forum: https://www.quantum-espresso.org/forum


In particular:

- which version of QE do you use?

- provide all input and output files (so that we can reproduce your problem)


Moreover:

- make sure you have enough disc space to write the data for restart

- make sure that the code has enough time to write the data to disc (i.e. compare max_seconds with the total time of the job)


Once all this is clarified, the QE developers can have a closer look at your problem.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of 飘 <508682179 at qq.com>
Sent: Sunday, April 11, 2021 3:47:21 AM
To: users
Subject: [QE-users] Error happens after setting max_seconds in turbo_davidson.x

Dear QE users,

I am trying to use "restart" function for turbo Davidson calculation. So the "max_second" was specified in the input files of turbo_davidson.x which is shown as below:

 &lr_input
    prefix='Mo_O',
    outdir='../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2'
    restart=.false.
    max_seconds = 144000,
 /
&lr_dav
 if_dft_spectrum= .false.
 num_eign = 16,
   num_init = 32,
   num_basis_max = 80,
   residue_conv_thr = 1.0D-4,
   start  = 0.0,
   finish = 6,
   step   = 2.0D-4,
   broadening = 0.005,
   reference = 0.5,
   p_nbnd_occ  = 8,
   p_nbnd_virt = 8,
   poor_of_ram  = .false.
   poor_of_ram2 = .true.

But error happened at the end of calculation (max_second is reached) when writing data for restart. The error message:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine diropn (22):
     error opening ../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2/Mo_O.restart_davidson_vec_b.3
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

It will be very appreciated if you can solve my problem for me. Thanks.

Best,
Weijie Zhou



----------------------------------------------------------------
Weijie Zhou
PhD student
University of Leeds
UK

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