Why there is a problem when using COORDINATIONNUMBER as CVs of MTD?

[D Y]

Dear all,

  Recently, i want to simulate lenard jones atoms in the exercise (https://www.plumed.org/doc-v2.8/user-doc/html/lugano-4.html) using CP2K-9.1 and PLUMED-2.7.3, but some unexpected problems occurred (cp2k output: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.), even i double checked the plumed input file, so i don't know what problem of my input file, could you please give me some suggestions?

  Another question: Could you please explain why PLUMED can't print metad.bias when using COORDINATION as CVs?

  Here is the input file, and CP2K output file is attached below:

com: CENTER ATOMS=1-7
d1: DISTANCES GROUPA=1-7 GROUPB=com MAX={BETA=0.01}
UPPER_WALLS ARG=d1.max AT=4.0 KAPPA=100.
cv1: COORDINATIONNUMBER SPECIES=1-7 MOMENTS=2-3 SWITCH={RATIONAL R_0=2.1 NN=8 MM=16}
#cv2: COORDINATION GROUPA=1-7 R_0=2.1 NN=8 MM=16
metad: METAD ...
        ARG=cv1.*
        BIASFACTOR=10
        TEMP=300
        PACE=50 HEIGHT=0.1 SIGMA=0.1,0.1
        FILE=HILLS
...
PRINT ARG=cv1.*  FILE=COLVAR STRIDE=1

[Omar Valsson]

Hello, 

Can you also post the PLUMED output file? You only attach the CP2K output. 

Have you double-check that the CP2K input file runs fine with an empty PLUMED input file? 

Best regards,

Omar 

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[D Y]

Dear Omar,

  Thank you for your immediate reply, i have posted PLUMED output file and its correspoding input file. The CP2K input runs normally without PLUMED input file, by the way, CP2K input file is generated by Multiwfn, so there is no problem about it.  Actually, This problem occurred only when i wanted to use COORDINATIONNUMBER as CVs，while COORDINATION as CVS ran normally (using aforementioned cv2).

 In addition, please ingore my second question, metad.bias can be normally outputed when i tried again, and i think it may be a system bug caused that probelm.

  

Best regard,

DY

[Omar Valsson]

Hello,

I don’t see anything out of the ordinary in the PLUMED output. Are you sure there is no PLUMED related error in any other output file? Perhaps the output or error output file generated by your submission system? Can you double check that? 

Omar 

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