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



More information about the CP2K-user mailing list