error when restarting an AIMD simulation with periodic efield
Laurent Joly
ljoly... at gmail.com
Sun Jan 29 17:14:46 UTC 2017
Dear all,
I've been trying to run AIMD simulations using the PERIODIC_EFIELD section
(I'm using CP2K 4.1 compiled with gfortran and ACML). The first simulation
goes fine, but when I try to restart the simulation I get this error:
CPASSERT failed in cp_control_utils.F:354
Looking into the source code, the test failing concerns real time
propagation:
! periodic fields don't work with RTP
CPASSERT(.NOT. do_rtp)
but apart from adding a restart section at the beginning of the input file
I didn't change anything, and in particular I didn't (willingly) changed
the RTP parameters.
Please find enclosed a simple example that reproduces the problem, with
input and ouput files (folder 1 is the first simulation that works, folder
2 is the one that fails).
Is there something I could do to avoid this error?
Best regards,
Laurent
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170129/0a07e73b/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: efield.tgz
Type: application/x-gtar
Size: 15271 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170129/0a07e73b/attachment.gtar>
More information about the CP2K-user
mailing list