[Wien] overflow on array size calculation

[Laurence Marks]

Sorry, but it is almost certainly nothing to do with ulimit since that
is done in software now (has been for some years).

It is hard to say without other information what is going on. Is this
a large calculation? What does "grep ifft1 *.output2* " give you? Is
this mpi or just k-point parallel?

If it is a large calculation it may be that you need to use
lapw2_vector_split in your .machines file. In some cases lapw2 can run
out of memory.

It could also be that lapw1 crashed, so check that. In principle a
crash of lapw1 should stop the program but sometimes it does not.

On Sat, May 20, 2017 at 7:54 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:
> Hello Rajneesh,
>
> Check you bashrc file and see whether you defined:
>
> ulimit -s unlimited
>
> if you do not find it copy and past at the bottom of bashrc file.
>
>
>
>
> On Sat, May 20, 2017 at 5:13 PM, Rajneesh Chaurasiya <rajnano2012 at gmail.com>
> wrote:
>>
>> Dear Wien2k users,
>>
>> I have upgraded wien2k version from 13 to 16 successfully but when i do
>> the A2BBO6 (double perovskite) calculation then during the execution of scf
>> error looks like
>>
>> forrtl: severe (179): Cannot allocate array - overflow on array size
>> calculation.
>> Image              PC                Routine            Line        Source
>> lapw2              000000000051BD2A  Unknown               Unknown
>> Unknown
>> lapw2              000000000051A8A5  Unknown               Unknown
>> Unknown
>> lapw2              00000000004C93C6  Unknown               Unknown
>> Unknown
>> lapw2              000000000047BB96  Unknown               Unknown
>> Unknown
>> lapw2              00000000004AD22A  Unknown               Unknown
>> Unknown
>> lapw2              0000000000431A4F  fourir_                   112
>> fourir_tmp_.F
>> lapw2              000000000045996C  MAIN__                    747
>> lapw2_tmp_.F
>> lapw2              00000000004040AC  Unknown               Unknown
>> Unknown
>> libc.so.6          0000003B5641D9F4  Unknown               Unknown
>> Unknown
>> lapw2              0000000000403FB9  Unknown               Unknown
>> Unknown
>>
>>
>> While i used maximum 20 nodes, each nodes has 12 processor. So i think
>> there is no issue of memory and also tried complex calculation but similar
>> error occurred.
>> RMT value of each atoms is looking fine.
>>
>> I have run same calculation in the past using 13 version there was no
>> error but in wien2k 16 it gives error.
>>
>>
>> So can you suggest me where will be a possible error.
>>
>>
>> --
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Research Scholar
>> IIT Jodhpur, India
>> Mob. No. +91-9584499697
>>               +91-7610950803
>>
>> _______________________________________________
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>>
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A