error when restarting an AIMD simulation with periodic efield

Laurent Joly ljoly... at gmail.com
Sun Jan 29 18:14:46 CET 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

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