Author Topic: Grad ended abnormally  (Read 5769 times)

wojek

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Grad ended abnormally
« on: July 02, 2008, 02:31:18 PM »
Hi,

I'm trying to check if my TURBOMOLE is working. I'm using example jobex/short/O2.SCF.GO. When I'm running serial version I'm receiving on stderr:

 dscf ended normally
 grad ended normally
 relax ended normally
 dscf ended normally
 grad ended normally
 relax ended normally
 dscf ended normally

but, when I set PARA_ARCH to MPI, and PARNODES to 4, stderr looks like this:

dscf ended normally
 dscf ended normally
^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@
^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@ grad ended abnormally
program stopped.
 grad ended normally
 grad ended normally
^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@
^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@ relax ended normally
 dscf ended normally
 dscf ended normally
 dscf ended normally
0 -------------------------------------FORTRAN server ends
 grad ended normally

one of them (grad) ended abnormally.

I've found:

CLISCF: BEGIN ITERATION           4
 could not remove file twoint.wn247.out2

 bye bye cruel world ....
 PARALLEL run finished by another client


in slave* files



And in grad.statistics.parallel

Deallocation failure for xaij in <grad>


 MODTRACE: no modules on stack

  abnormal termination
 grad ended abnormally



thank you in advance for any help
Wojtek

Arnim

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Re: Grad ended abnormally
« Reply #1 on: July 02, 2008, 03:52:59 PM »
Hello,

I get the same error, but it looks as if it doesn't affect the geometry optimization.
When I scroll in grad.statistics.parallel upwards, the line "   ****  grad : all done  ****"
can be found. So, the deallocation failure happens after everything is done. This error
in the gradient statistics run also produces the "grad ended abnormally" message, but
jobex continues to run. If you look in job.last, everything should be fine.
Nevertheless, this is annoying and should be fix.

Cheers,
Arnim