regtest failure
Ondrej Marsalek
ondrej.... at gmail.com
Fri Nov 7 08:33:32 UTC 2008
dear cp2k users,
i have encountered the following problem with the regression test QS/C.inp:
changing the print_level to anything more verbose than low induces the
following error:
---------------------------------------------------------
[isis:32246] MPI_ABORT invoked on rank 0 in communicator
MPI_COMM_WORLD with errorcode 1
CP2K| condition FAILED at line 694
CP2K| Abnormal program termination, stopped by process number 1
DDAP FULL DENSITY charges:
Atom | Charge
1 C 0.000000
Total 0.000000
ELECTRIC MOMENTS
*
*** 09:18:35 ERRORL2 in qs_moments:qs_moment_berry_phase processor 0 ***
*** err=-300 condition FAILED at line 694 ***
*
===== Routine Calling Stack =====
6 qs_moment_berry_phase
5 qs_scf_post_moments
4 scf_post_calculation_gpw
3 qs_energies
2 qs_forces
1 CP2K
CP2K| condition FAILED at line 694
CP2K| Abnormal program termination, stopped by process number 0
[isis:32247] MPI_ABORT invoked on rank 1 in communicator
MPI_COMM_WORLD with errorcode 1
---------------------------------------------------------
i have the following setup and i can provide more information, if it
is relevant:
current cvs cp2k source
intel compiler 10.1.018
intel mkl
processor: intel core2 and intel xeon (happens on both)
both optimising and non-optimising compiler settings, so these
probably don't matter
other than that, the binary seems to be doing fine. i know the
regtests are not to be changed and used and so on, but as the
print_level is only related to output, i thought this could be an
indication of some other problem. anyone else able to reproduce this
or explain what the reason is?
thanks,
ondrej marsalek
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