[Wien] 'SECLR4' - POTRF (Scalapack/LAPACK) failed.

[Jack London]

Dear all

My wien2k version is WIEN2k_04.6 (Release 21/06/2004),
and the script "min_lapw" is the latest version. Each
job is run by MPI parallel. I used this code to
calculate oxygen adsorption on Pd(100)(2x2)
(coverage=0.25) system, and minimize the system by
PORT. 

I met very curious problem. The job could be done 2
steps in minimization. But when I submitted the job
again to continue the minimization, in the first
iteration, the job was crashed in lapw1. 

 Cholesky INFO =  7858
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.

And in the output error file of queue system: 

   0:STOP  LAPW0 END
   1:STOP  LAPW0 END
   2:STOP  LAPW0 END
   3:STOP  LAPW0 END
   4:STOP  LAPW0 END
   5:STOP  LAPW0 END
   7:STOP  LAPW0 END
   6:STOP  LAPW0 END
   3:STOP SECLR4 - Error
   6:STOP SECLR4 - Error
   1:STOP SECLR4 - Error
   2:STOP SECLR4 - Error
   4:STOP SECLR4 - Error
   5:STOP SECLR4 - Error
   7:STOP SECLR4 - Error
   6:ERROR: 0032-184 MPI was not finalized  in routine
unknown, task 6
   1:ERROR: 0032-184 MPI was not finalized  in routine
unknown, task 1
   2:ERROR: 0032-184 MPI was not finalized  in routine
unknown, task 2
   4:ERROR: 0032-184 MPI was not finalized  in routine
unknown, task 4
   5:ERROR: 0032-184 MPI was not finalized  in routine
unknown, task 5
   7:ERROR: 0032-184 MPI was not finalized  in routine
unknown, task 7
   3:ERROR: 0032-184 MPI was not finalized  in routine
unknown, task 3
   0:STOP SECLR4 - Error
   0:ERROR: 0032-184 MPI was not finalized  in routine
unknown, task 0
   3:STOP  LAPW1 END
   6:STOP  LAPW1 END
   5:STOP  LAPW1 END
   4:STOP  LAPW1 END
   7:STOP  LAPW1 END
   0:STOP  LAPW1 END
   2:STOP  LAPW1 END
   1:STOP  LAPW1 END
   0:STOP  LAPW1 END
   6:STOP  LAPW1 END
   4:STOP  LAPW1 END
   5:STOP  LAPW1 END
   1:STOP  LAPW1 END
   2:STOP  LAPW1 END
   3:STOP  LAPW1 END
   7:STOP  LAPW1 END
   3:STOP  LAPW1 END
   0:STOP  LAPW1 END
   2:STOP  LAPW1 END
   1:STOP  LAPW1 END
   6:STOP  LAPW1 END
   4:STOP  LAPW1 END
   5:STOP  LAPW1 END
   7:STOP  LAPW1 END
Then I downlaod the latest version of SRC_lapw1.tar
and  SRC_min. It gives the same error using the new
versions. 

BTW: clustersize in SRC_lapw1 is set as 1000. 

Thank you in advance!

Zhang

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