[Wien] Error coming from .timeso_X

[Maciej Polak]

Dear prof. Blaha,

I tried the new version of lapwso. I replaced mine and recompiled it 
with no problems, however this did not solve the problem. I'm still 
getting the same error. It definitely has to do with mpi, because serial 
version works fine (but takes ages for a single iteration).

During my testing I found that it sometimes happens on second iteration.

I tried different RMTs, more memory, various numbers of cores, nothing 
helps. My commands are also OK, i have used them numerous times before 
succesfully, only without the MPI.

Best regards

Maciej Polak
>
> On 07/01/2016 03:02 PM, Peter Blaha wrote:
>> Hi,
>>
>> We had a few problems with lapwso in mpi, so please try this version.
>>
>> Please report over the mailing list if this new version solved the 
>> problem.
>>
>> Regards
>>
>> On 07/01/2016 11:35 AM, Maciej Polak wrote:
>>> Thank you for your answer and suggestions.
>>>
>>> I tried the same calculation with a ridiculous amount of memory (200GB,
>>> while non so calculations finish easily on 10 GB), and a recompiled
>>> lapwso. Nothing changed unfortunately...
>>>
>>> I'm lost now, and have no idea how to approach the problem, so I
>>> appreciate any further help.
>>>
>>>
>>> Best regards
>>>
>>>
>>> Maciej Polak
>>>
>>>
>>> On 06/30/2016 10:10 AM, Lyudmila Dobysheva wrote:
>>>> 29.06.2016 22:07, Maciej Polak wrote:
>>>>> I'm curious though, how does it get there?
>>>>
>>>> I am not a specialist in commands of shell, but there are several
>>>> commands writing their output to .timeso in lapwsopara, for example:
>>>> (cd $PWD;$t $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p])
>>>> >>.timeso_$loop &
>>>>
>>>> case.inso looks o'k for me.
>>>>
>>>>> case.struct:
>>>>>> ATOM -54: X=0.75880142 Y=0.74505482 Z=0.74909811
>>>>>>    1      NUMBER OF SYMMETRY OPERATIONS
>>>>
>>>> Many atoms, without any symmetry operation, the lattice is with angles
>>>> of 60 60 60... Maybe this is a reason - not enough memory in computer?
>>>> too large arrays?
>>>> I'd check this by two ways: decreasing number of atoms, or increasing
>>>> size of memory (maybe, recompile lapwso). As far as I remember, lapwso
>>>> requires more memory, twice at least, cpmpared to usual lapw1 lapw2.
>>>>
>>>>>> 29.06.2016 12:11, Maciej Polak wrote:
>>>>>>> I have trouble with running run_lapw with the "so" switch in 
>>>>>>> parallel.
>>>>>>> I narrowed down the origin of this error to be located in .timeso_X
>>>>>>> files (.timeso_1).
>>>>>>>> info in pzheevx16           5 2           1
>>>>>>>> {    1,    0}:  On entry to
>>>>>>>> PZUNMTR parameter number    5 had an illegal value
>>>>>>>>  info in pzheevx16:           5
>>>>>>>> {    1,    1}:  On entry to
>>>>>>>> PZSTEIN parameter number    4 had an illegal value
>>>>
>>>> Best wishes
>>>>   Lyudmila Dobysheva
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>>>> RUSSIA
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>>>
>>>
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>>
>