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

[飘]

Dear Lurii,


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



------------------ 原始邮件 ------------------
发件人:                                                                                                                        "Iurii TIMROV"                                                                                    <users at lists.quantum-espresso.org>;
发送时间: 2021年4月11日(星期天) 下午5:23
收件人: "users"<users at lists.quantum-espresso.org>;

主题: 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 <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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