[CP2K-user] Error in Travis

Akshay Malik akshayma... at gmail.com
Tue May 21 06:36:54 UTC 2019

Hello everyone,
I am interested in getting Raman spectra of adsorbed molecules.
As an exercise, I am following one of the HOWTOs on the cp2k web: "How to
calculate infrared and Raman spectra from MD
<http://www.travis-analyzer.de/files/travis_ir_raman.pdf> with CP2K and
TRAVIS <http://www.travis-analyzer.de/>". In my case, I am simulating a
molecule of methanol the same as given in the tutorial.
At the time of writing, I have made the first Molecular Dynamics run and
have obtained the infrared spectrum and a cp2k input file for the
calculation of the polarizabilities by using TRAVIS and I also calculated
polarizabilities but I am getting an error in the second run.

Error is
>>> Initialization >>>

Initializing Raman Observation 1...
    Polarizability cache: Trying to allocate 881.02 KiB of memory...
Initializing Raman Observation 2...
    Polarizability cache: Trying to allocate 881.02 KiB of memory...

<<< End of Initialization <<<

### Starting Main Analysis ###

Hint: Press CTRL+C once to softly interrupt analysis and still write the
      Creating an empty file named EXIT ("touch EXIT") has the same effect.

Step      0 ....................................processRaman(): Error while
reading trajectory for polarizabilities.

*** SIGABRT caught: Abnormal program termination ***
TRAVIS had to abort execution.
Hopefully, the reason was printed above this message.
Decoding line numbers... ("addr2line <addr> -f -i -C -e
 # 10 - [  0x41acc3] - DumpLinuxBacktrace() - backtrace.cpp:90
 #  9 - [  0x41b552] - CrashAbort() - backtrace.cpp:217
 #  5 - [  0x581d0d] - processRaman(CTimeStep*) - raman.cpp:2576
 #  4 - [  0x4e4300] - Interface_ProcessStep(CTimeStep*) -
 #  3 - [  0x62651e] - main - travis.cpp:3931
 #  1 - [  0x403bf9] - _start - ??:0
Delivering control to operating system.
Aborted (core dumped)

I have hereby attached the polarizabilities trajectory.
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