[Wien] Error in parallel LAPW2

Sat Mar 27 19:48:40 CET 2021

The "almost zero" can be ignored.

The "restart" is suspicious. Without more information it is impossible to
say more.

You are not providing enough for anyone to do more than guess.

On Sat, Mar 27, 2021 at 1:29 PM Anupriya Nyayban <mamaniphy at gmail.com>
wrote:

> Dear Prof. Marks, Fecher and Gavin
>
> ,Thanks a lot for your valuable additional comments and help!!
>
> I have checked the dayfile and case.output2 file but am not able to find
> any clue about why the program has been stopped in my case. I have attached
> the dayfile below.
>
> Yes, you are correct. P-1 is obtained over some refinements on lower
> symmetry (P). I will surely consider this aspect and recalculate it.
>
> I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
> be found (for e.g.):
> warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down to
> 0.3583.
> warning: error in reading files restarted (after the convergence of the
> difference in charges is done, I am wondering why this warning is!).
> ENE: warning total energy (even this can be seen in the last few cycles
> for -10 and -5 wheras for +5 , error in reading files can be found without
> the total energy warning).
>
> Still, I am worried why the calculation has been stopped for my case only.
>
> On Sat, 27 Mar 2021 at 21:13, Anupriya Nyayban <mamaniphy at gmail.com>
> wrote:
>
>> Dear Prof. Marks, Fecher and Gavin
>>
>> ,Thanks a lot for your valuable additional comments and help!!
>>
>> I have checked the dayfile and case.output2 file but am not able to find
>> any clue about why the program has been stopped in my case. I have attached
>> these two files below.
>>
>> Yes, you are correct. P-1 is obtained over some refinements on lower
>> symmetry (P). I will surely consider this aspect and recalculate it.
>>
>> I have checked the scf files for -10, -5 , 0 and +5. Several warnings can
>> be found (for e.g.):
>> warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy by 0.01 down
>> to 0.3583.
>> warning: error in reading files restarted (after the convergence of the
>> difference in charges is done, I am wondering why this warning is!).
>> ENE: warning total energy (even this can be seen in the last few cycles
>> for -10 and -5 wheras for +5 , error in reading files can be found without
>> the total energy warning).
>>
>> Still, I am worried why the calculation has been stopped for my case only.
>>
>>
>>
>> On Fri, 26 Mar 2021 at 12:10, Anupriya Nyayban <mamaniphy at gmail.com>
>> wrote:
>>
>>> Dear Prof. Blaha,
>>>
>>> Previously, I have followed the steps as:
>>> deleted the case.struct file
>>> copied the struct file for +10 as case.struct
>>> x dstart
>>> run_lapw -I -fc 10.0 -p
>>> And, I have got the message as "forrtl: severe (67): input statement
>>> requires too much data, unit 10, file/case/./case.vector_1" at the first
>>> cycle.
>>>
>>> Now, I have created a new case directory and saved the +10.struct as
>>> case.struct. Initialization has been done with RKmax = 7.0 and Kmesh = 150.
>>> The same message could be seen at the beginning when ""run_lapw -p -fc
>>> 10.0" has been executed.
>>>
>>> Here, the struct file for +10 is attached below.
>>>
>>>
>>>
>>>
>>> On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban <mamaniphy at gmail.com>
>>> wrote:
>>>
>>>> Dear Prof. Blaha,
>>>>
>>>>
>>>> Thank you very much for the help!!
>>>>
>>>> First, I have activated both min and run_lapw in optimize.job to find
>>>> the energy of the relaxed one, and could realize the serious mistake now.
>>>>
>>>> Second, yes, the calculation crashes in the first cycle for +10.
>>>>
>>>> Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found
>>>> the following message at the first cycle:
>>>>  "forrtl: severe (67): input statement requires too much data, unit 10,
>>>> file/case/./case.vector_1".
>>>>
>>>> May I find the volume optimization with a smaller RKmax value to avoid
>>>> the large data error and later I can have scf with the optimized lattice
>>>> parameters. converged RKmax and Kmesh?
>>>>
>>>>
>>>>
>>>>
>>>> On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban <mamaniphy at gmail.com>
>>>> wrote:
>>>>
>>>>> Dear experts and users,
>>>>>
>>>>> In addition to the above information, I want to mention that commands
>>>>> used in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p""
>>>>> and "run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
>>>>> respectively.  The energy versus volume graph (fitted to Murnaghan equation
>>>>> of state) looks very different from the usual. I am not getting any idea
>>>>> why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10%
>>>>> of change in volume. I need your valuable suggestions to proceed with the
>>>>> calculation.
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban <mamaniphy at gmail.com>
>>>>> wrote:
>>>>>
>>>>>> Dear experts and users,
>>>>>>
>>>>>> I was calculating the volume optimization in parallel (with 8 cores)
>>>>>> of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a
>>>>>> HPC (Processor: dual socket 18 core per socket intel skylake processor,
>>>>>> RAM: 96 GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating
>>>>>> system: CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume
>>>>>> were set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro
>>>>>> which states "error in parallel lapw2". The scf calculations have been
>>>>>> completed for the volume changes of -10, -5, 0, 5%.
>>>>>>
>>>>>> Looking forward for your suggestion.
>>>>>> If you need any additional information please let me know.
>>>>>>
>>>>>> Thank you in advance.
>>>>>>
>>>>>> --
>>>>>> With regards
>>>>>> Anupriya Nyayban
>>>>>> Ph.D. Scholar
>>>>>> Department of Physics
>>>>>> NIT Silchar
>>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> With regards
>>>>> Anupriya Nyayban
>>>>> Ph.D. Scholar
>>>>> Department of Physics
>>>>> NIT Silchar
>>>>>
>>>>
>>>>
>>>> --
>>>> With regards
>>>> Anupriya Nyayban
>>>> Ph.D. Scholar
>>>> Department of Physics
>>>> NIT Silchar
>>>>
>>>
>>>
>>> --
>>> With regards
>>> Anupriya Nyayban
>>> Ph.D. Scholar
>>> Department of Physics
>>> NIT Silchar
>>>
>>
>>
>> --
>> With regards
>> Anupriya Nyayban
>> Ph.D. Scholar
>> Department of Physics
>> NIT Silchar
>>
>
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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