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
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