[Wien] SECLR errors (was "about compile)
Michael Gurnett
michael.gurnett at kau.se
Sun Jan 18 17:44:17 CET 2004
Was running mini on the new cluster. After 9 iterations I got a lapw1
error.
Cholesky INFO = 5061
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
This occured after a dramatic change in charge distance
:DIS : CHARGE DISTANCE 0.0008871
:DIS : CHARGE DISTANCE 3.3156765 <<==
If I use lapw_clean and remove the broyden files after this error it
doesn't help. It
will always crash in the first iteration unless ~I delete the entire
folder except struct
file and start again.My mixing factor is 0.1, and the same calculation
is running on a
different system without a problem. What causes these SECLR errors
The new system is running redhat 7.3 with ifc7.1 with mkl6.0 mkl_ia32
lib linked using -static
Hope someone has some idea
Michael
ps sorry for posting under the wrong subject before
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