Geometry optimization by using LIBXC caused no SCF iteration with error NaN

Matthias Krack matthia... at psi.ch
Thu Jul 24 14:43:03 UTC 2014

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Dear Geoffrey,

you write that you compiled libint v1.1.5, but CP2K is only validated for 
libint v1.1.4.

Matthias

On Thursday, 24 July 2014 16:19:29 UTC+2, Geoffrey Wood wrote:
>
> Hi Marco,
>  
> I haven't had much success with this. I have compiled everything from 
> scratch including gcc (v 4.8.3) lapack (v 3.1.4) atlas (v 3.10.1) scalapack 
> (installer v 1.0.2)  libint (v 1.1.5) libxc (both v 2.1.0 and v 2.2.0). 
>  
> CP2K <javascript:> (SVN 14141) compiles and links but I get a warning at 
> the end saying: 
>  
>
>
> /usr/bin/ld: Warning: size of symbol `build_deriv1_eri' changed from 10368 
> in 
> /home/woodg07/work/software/cp2k_trunk/cp2k/lib/Linux-x86-64-gfortran/popt/libcp2k.a(hfx_libint_wrapper.o) 
> to 2048 in 
> /home/woodg07/work/software//libintBuild/lib/libderiv.a(init_libderiv.o)
> /usr/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in 
> /home/woodg07/work/software/cp2k_trunk/cp2k/lib/Linux-x86-64-gfortran/popt/libcp2k.a(hfx_libint_wrapper.o) 
> to 5000 in 
> /home/woodg07/work/software//libintBuild/lib/libint.a(init_libint.o)
> /usr/bin/ld: Warning: size of symbol `build_deriv1_eri' changed from 10368 
> in 
> /home/woodg07/work/software/cp2k_trunk/cp2k/lib/Linux-x86-64-gfortran/popt/libcp2k.a(hfx_libint_wrapper.o) 
> to 2048 in 
> /home/woodg07/work/software//libintBuild/lib/libderiv.a(init_libderiv.o)
> /usr/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in 
> /home/woodg07/work/software/cp2k_trunk/cp2k/lib/Linux-x86-64-gfortran/popt/libcp2k.a(hfx_libint_wrapper.o) 
> to 5000 in 
> /home/woodg07/work/software//libintBuild/lib/libint.a(init_libint.o)
>
>  
>
>
>  
>
> If I run the tests for libxc (i.e. B3LYP and PBE0) these fail at the 
> initial SCF iteration giving the error:
>
>  
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
> #0  0x2BD271D in _gfortran_backtrace at backtrace.c:258
> #1  0x2BAF3E0 in _gfortrani_backtrace_handler at compile_options.c:129
> #2  0x3C7BA3291F
> #3  0x0
> #0  0x2BD271D in _gfortran_backtrace at backtrace.c:258
> #1  0x2BAF3E0 in _gfortrani_backtrace_handler at compile_options.c:129
> #2  0x3C7BA3291F
> #3  0x0
>
> However if I just run a standard BLYP calculation then there are no 
> problems and the job completes.
>
> On Monday, July 21, 2014 7:13:48 PM UTC-4, Geoffrey Wood wrote:
>
>> Thanks Marco,
>>
>> I'll compile, test and give you my feedback.
>>
>> Geoff.
>>
>>
>>
>> On Monday, July 21, 2014 11:32:58 AM UTC-4, Marco wrote:
>>>
>>> Hi Geoffrey,
>>>
>>> The libxc v2.1 and v2.2 were added to the SVN version of cp2k (
>>> https://groups.google.com/forum/#!searchin/cp2k/Marco/cp2k/kyPFdrTV4uc/-skBy_pEMYUJ). 
>>> The xc_libxc.F was updated. Using the latest libxc versions may help. In my 
>>> previous post regarding meta-GGA functionals, I may have made an incorrect 
>>> statement. It may not be possible to perform cp2k calculations with 
>>> meta-GGAs which require 2nd derivatives but single-point and geometry 
>>> optimization calculations should run. Can you compile CP2K-2.5.1 with libxc 
>>> version 2.1.0 and test your calculations again. The XC_MGGA_X_M06 and 
>>> XC_MGGA_C_M06 components should be combined.
>>>
>>> Best regards,
>>> Marco
>>>
>>> On Monday, July 21, 2014 9:16:39 AM UTC-4, Geoffrey Wood wrote:
>>>>
>>>>  
>>>> I was wondering if this problem is resolvable or will be addressed in 
>>>> version 2.6?  I can run Hybrid-GGA functionals (eg B3LYP and PBE0) using 
>>>> the libxc library but hybrid-meta-GGAs all fail at the SCF (i.e not a 
>>>> geometry optimization just a single-point). I've compiled CP2k version 
>>>> 2.5.1 svn:13632 and libxc version 2.01.  I've tried to run M06 and BR89 
>>>> both of with stop at the SCF initiation. However the TPSS functional, which 
>>>> doesn't have an HF section as given in the CP2K tests does run (i.e  
>>>> H2O-tpssx_libxc.inp). As a side question the libxc library contains both 
>>>> exchange and correlation parts of these functionals, i.e. XC_MGGA_X_M06 and 
>>>> XC_MGGA_C_M06 are these suppossd to be combined somehow?
>>>>
>>>> Thanks
>>>>  
>>>>  
>>>>
>>>> On Sunday, April 13, 2014 2:33:23 PM UTC-4, Jingyun Ye wrote:
>>>>
>>>>> Hi, all
>>>>>
>>>>> I am trying to use M06-2X functional in CP2K (PBE potential)  to 
>>>>> compare the binding energy of CO2  with Gaussian results( also use M06-2X 
>>>>> functional, same basis sets). 
>>>>>
>>>>> But the calculation stops  at the SCF every time with the following 
>>>>> information. But if I change the functional M06-2X to PBE, the job runs 
>>>>> well. 
>>>>>
>>>>> Anyone know what's the problem? Any suggestion will be help. 
>>>>> Thanks very much.
>>>>>
>>>>>  
>>>>>  SCF WAVEFUNCTION OPTIMIZATION
>>>>>
>>>>>   ----------------------------------- OT 
>>>>> ---------------------------------------
>>>>>
>>>>>   Allowing for rotations:  F
>>>>>   Optimizing orbital energies:  F
>>>>>   Minimizer      : CG                  : conjugate gradient
>>>>>   Preconditioner : FULL_ALL            : diagonalization, state 
>>>>> selective
>>>>>   Precond_solver : DEFAULT
>>>>>   Line search    : 2PNT                : 2 energies, one gradient
>>>>>   stepsize       :    0.15000000
>>>>>   energy_gap     :    0.00100000
>>>>>
>>>>>   eps_taylor     :   0.10000E-15
>>>>>   max_taylor     :             4
>>>>>
>>>>>   mixed_precision    : F
>>>>>
>>>>>   ----------------------------------- OT 
>>>>> ---------------------------------------
>>>>>
>>>>>   Step     Update method      Time    Convergence         Total energy 
>>>>>    Change
>>>>>   
>>>>> ------------------------------------------------------------------------------
>>>>>
>>>>>   Trace(PS):                                  209.9999999999
>>>>>   Electronic density on regular grids:                   NaN           
>>>>>       NaN
>>>>>   Core density on regular grids:              210.0000000000       
>>>>>  0.0000000000
>>>>>   Total charge density on r-space grids:                 NaN
>>>>>   Total charge density g-space grids:                    NaN
>>>>>
>>>>>
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