[Wien] Error in parallel LAPW2

Sat Mar 27 19:29:17 CET 2021

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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