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

[zuohen... at gmail.com]

Hi, my friend.

I meet the same problem now. The calculation of ADMM was interrupted but no 
error information in .out file. The '*SIGSEGV, segmentation fault occurred' 
*was shown in the screen.
I want to know if you solve this problem and hope get your kind help.

best regars,
Zuoheng


在 2017年5月20日星期六 UTC+8上午12:03:41，zhj... at gmail.com写道：
>
> Hi, Alfio Lazzaro, 
> Thank you for your response. The angular momentum parameters in libint.h 
> and libderiv.h are:
>
> *#define LIBINT_MAX_AM 6*
> *#define LIBINT_OPT_AM 5*
>
> *#define LIBDERIV_MAX_AM1 5#define LIBDERIV_MAX_AM12 4*
>
> The configure parameters of libint are:
> *./configure --prefix=/opt/libint-1.4.4 --with-ar=ar FC=ifort F77=ifort **F90=ifort 
> FCFLAGS="-O3 -xHost" CC=icc CFLAGS="-O3 -xHost"  \*
> *CXX=icpc CXXFLAGS="-O3 -xHost" --with-cc-optflags="-O2 -xHost" **--with-cxx-optflags="-O2 
> -xHost" --with-libint-max-am=5 --with-libint-opt-am=4 \*
> *--with-libderiv-max-am1=4*
>
> I met some strange things:
> 1. when the "*-xHost*" optflag is removed, then the test 
> "QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp" will run successfully(but has a 
> warning of "SCF run NOT converged");
> 2. When I use the cp2k version in 1 to calculate my example, then the 
> error is occurred: *application called MPI_Abort(MPI_COMM_WORLD, -10) - 
> process 0*
>
> I will attach some files to you. Thank you for your help!!
>
> Best regards,
> Zhjs
>
> 在 2017年5月19日星期五 UTC+8下午4:01:08，Alfio Lazzaro写道：
>>
>> 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 !
>>>
>>>
>>>
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