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

Mon, 12 Apr 2021 01:50:57 -0700 

Dear Iurii,


Thanks for your reply and reminder. I am using QE 6.5. And you can see the 
input & output files in:


https://drive.google.com/drive/folders/1djSkUZ2MkF0nKNntQgZJ8wt3b3IpmHs-?usp=sharing


I am sure there is enough space and time for writing data for restart files 
after double check. 




Best,


Weijie Zhou






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







------------------ ???????? ------------------
??????:                                                                         
                                               "Iurii TIMROV"                   
                                                                 
<[email protected]&gt;;
????????:&nbsp;2021??4??11??(??????) ????5:23
??????:&nbsp;"users"<[email protected]&gt;;

????:&nbsp;Re: [QE-users] Error happens after setting max_seconds in    
turbo_davidson.x



  
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 <[email protected]&gt; on behalf of ?? 
<[email protected]&gt;
 Sent: Sunday, April 11, 2021 3:47:21 AM
 To: users
 Subject: [QE-users] Error happens after setting max_seconds in 
turbo_davidson.x &nbsp;
 
  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:
 
 
   &amp;lr_input
 &nbsp; &nbsp; prefix='Mo_O',
 &nbsp; &nbsp; outdir='../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2'
 &nbsp; &nbsp; restart=.false.
 &nbsp; &nbsp; max_seconds = 144000,
  /
 &amp;lr_dav
  if_dft_spectrum= .false.
  num_eign = 16,
  &nbsp; num_init = 32,
  &nbsp; num_basis_max = 80,
  &nbsp; residue_conv_thr = 1.0D-4,
  &nbsp; start&nbsp; = 0.0,
  &nbsp; finish = 6,
  &nbsp; step &nbsp; = 2.0D-4,
  &nbsp; broadening = 0.005,
  &nbsp; reference = 0.5,
  &nbsp; p_nbnd_occ&nbsp; = 8,
  &nbsp; p_nbnd_virt = 8,
  &nbsp; poor_of_ram&nbsp; = .false.
 &nbsp;&nbsp; poor_of_ram2 = .true.
  
 
 But error happened at the end of calculation (max_second is reached) when 
writing data for restart. The error message: 
  
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  &nbsp; &nbsp; Error in routine diropn (22):
  &nbsp; &nbsp; error opening 
../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2/Mo_O.restart_davidson_vec_b.3
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 &nbsp;&nbsp; &nbsp; 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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