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

zhj... at gmail.com zhj... at gmail.com
Sat May 20 09:45:24 CEST 2017


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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