Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)

Alfio Lazzaro alfio.... at gmail.com
Fri May 19 10:01:07 CEST 2017


Hi,
could you compile the code with the debug symbols (i.e. pdbg versin, or 
alternative with -g)?
My suspicious is that there is a mismatch in the angular momentum used in 
libderiv and CP2K.
>From your output CP2K uses libderiv_max_am1=5 libint_max_am=6, could you 
check what are the values used to compile the library?
You can check your include/libint/libint.h in libint to see if it matches.

Cheers,

Alfio



Il giorno giovedì 18 maggio 2017 17:39:21 UTC+2, zhj... at gmail.com ha 
scritto:
>
> Dear all,
> I am trying to run the test of QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp, 
> but an Error message appeared immediately after starting this calculation:
>
> *forrtl: severe (174): SIGSEGV, segmentation fault occurred*
> *Image              PC                Routine            Line       
>  Source*
> *cp2k.popt          00000000076355A1  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          0000000007633CF7  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          00000000075EF624  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          00000000075EF436  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          000000000759E2FF  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          00000000075A561D  Unknown               Unknown 
>  Unknown*
> *libpthread.so.0    00007F7F9B26E100  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          000000000132A4BE  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          000000000084877E  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          0000000000843CA5  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          0000000000A33524  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          0000000000A31563  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          00000000009A9289  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          00000000016F6EB8  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          00000000016F5619  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          0000000000E16383  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          000000000041326D  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          00000000004085B2  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          0000000000407B1E  Unknown               Unknown 
>  Unknown*
> *libc.so.6          00007F7F99A94B15  Unknown               Unknown 
>  Unknown*
> *cp2k.popt          0000000000407A29  Unknown               Unknown 
>  Unknown*
>
> If the section of *ADMM* and* AUX_FIT_BASIS_SET* is removed, then the 
> test will run without error occurred.
> Can anyone tell me how to solve this proplem ? Thanks !
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170519/5b81dbed/attachment.html>


More information about the CP2K-user mailing list