[Wien] lapwso_mpi error

[Md. Fhokrul Islam]

Hi Prof Blaha,


    Thank you for your reply. The disk space is probably not an issue but I will

repeat the calculation as you suggested.


    Could you please also suggest me how many cores should I use for a system

of this size? The GaAs supercell has 360 atoms and 5040 valence electrons (case.in2).

The size of the basis set I am using is about 31000. Currently, I am running the job in

1 node that contains 20 cores. Our system:


        CPU:  2 Intel Xeon E5-2650 v3 (2.3 Ghz, 10-core)

Memory:  64 GB (3.2 GB/core)


Thanks,
Fhokrul


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Friday, November 11, 2016 6:34 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapwso_mpi error

At first I would have guessed that you run out of memory (need more
cores for 300 atom cells). However, the error message points to the fact
that already lapw1 had a problem. Disk space ?? Or the scratch file
system was changed on your batch job ....

Try to repeat it with lapw1/lapwso in the same batch job.

Am 11.11.2016 um 01:50 schrieb Md. Fhokrul Islam:
> Hi Prof. Blaha and Wien2k users,
>
>
>     I am trying to run a spin-orbit calculation for an impurity problem
> with a  surface supercell
>
> containing 360 atoms. lapw1 worked fine but lapwso crashed with the
> following error message.
>
> Could you please let me know how to fix it.
>
>
>
> 1. case.dayfile:
>
>
>>   lapwso -up  -p -c   (00:53:15) running LAPWSO in parallel mode
> **  LAPWSO crashed!
> 1228.960u 24.221s 21:17.83 98.0%        0+0k 7280+7712io 19pf+0w
> error: command
> /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-iomkl/lapwsopara -up -c
> lapwso.def   failed
>
>>   stop error
>
>
> 2. lapwso.error:
>
>
> **  Error in Parallel LAPWSO
> **  Error in Parallel LAPWSO
>
>
> 3. output error file:
>
>
> forrtl: severe (24): end-of-file during read, unit 9, file
> /local/slurmtmp.287632/3Mn.vectordn_1
> Image              PC                Routine            Line
>  Source
> lapwso_mpi         00000000004634E3  Unknown               Unknown  Unknown
> lapwso_mpi         000000000047F3C4  Unknown               Unknown  Unknown
> lapwso_mpi         000000000042BA1F  kptin_                     56  kptin.F
> lapwso_mpi         0000000000431566  MAIN__                    523  lapwso.F
> lapwso_mpi         000000000040B3EE  Unknown               Unknown  Unknown
> libc.so.6          00002B4243E6BB15  Unknown               Unknown  Unknown
> lapwso_mpi         000000000040B2E9  Unknown               Unknown  Unknown
>
>
>
> Thanks,
> Fhokrul
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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