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

[zhj... at gmail.com]

Hi, you can update the newest cp2k development version(e.g. r1798 version), 
and this error can be removed.

在 2017年7月13日星期四 UTC+8上午9:41:32，zuoh... at gmail.com写道：
>
> 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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