neither PGI nor Intel compiler working?

Ondrej Marsalek ondrej.... at gmail.com
Fri Feb 19 12:53:18 CET 2010


And... here goes the arch file. Sorry...

On Fri, Feb 19, 2010 at 12:50, Ondrej Marsalek
<ondrej.... at gmail.com> wrote:
> Dear Naga,
>
> I attach my Intel arch file, but note that I do not claim this
> produces a useful binary. See the whole of this thread for details. I
> do not have any newer experience than what was already posted. I use
> gfortran instead, as it seems to be a safer choice.
>
> Regards,
> Ondrej
>
> PS: Please keep the mail in the list, for future reference.
>
>
> On Fri, Feb 19, 2010 at 12:39, nagaraj <k.nag... at gmail.com> wrote:
>> Dear Onddrej,
>> Hi,
>>
>> I used Intel compiler (11.1 trial version)  & intel MPI library for
>> building CP2K as a parallel version. The compilation was successfull.
>> But while running the CP2K application hangs at some point. The
>> details are,
>> max_taylor : 4
>>
>> mixed_precision : F
>>
>> ----------------------------------- OT
>> ---------------------------------------
>>
>> Step Update method Time Convergence Total energy Change
>> -----------------------------------------------------------------
>> -------------
>>
>>
>> Alternatively, if I build with Open MPI & Intel compilers using
>> similar configuration script, the application fails as follows:
>>
>>
>> *
>> *** 04:35:45 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
>> processor ***
>> *** 0 err=-300 condition FAILED at line 92 ***
>> *
>>
>> ===== Routine Calling Stack =====
>>
>> 7 cp_fm_cholesky_decompose
>> 6 make_basis_sm
>> 5 calculate_first_density_matrix
>> 4 scf_env_initial_rho_setup
>> 3 init_scf_run
>> 2 qs_energies_scf
>> 1 CP2K
>> CP2K| condition FAILED at line 92
>> CP2K| Abnormal program termination, stopped by process number 0
>>
>> Are you tested with Intel compilers? If test is success, please send
>> me the architecture files.
>>
>>
>> Kindly help us to proceed further.
>>
>> Thanks in advance.
>> Naga
>>
>> On Nov 3 2009, 4:07 pm, Ondrej Marsalek <ondrej.... at gmail.com>
>> wrote:
>>> Hi Ilya,
>>>
>>> running the full test suite, I got some problem in RT propagation
>>> (that printed some warning indicating that they are expected to fail)
>>> and a few problems in HFX, which I have not investigated yet.
>>> Otherwise, it looks fine.
>>>
>>> The arch file is attached. If you have any suggestions for further
>>> tuning, please let me know.
>>>
>>> Best,
>>> Ondrej
>>>
>>>
>>>
>>> On Tue, Nov 3, 2009 at 11:47, Ilya <ikupc... at gmail.com> wrote:
>>>
>>> > Hello Ondrej.
>>>
>>> > I have ifort 11.0, but I'm still getting Nan's in the output.
>>>
>>> > Could you post your arch file used for 11.0.084, please.
>>>
>>> > Thanks.
>>>
>>> > Ilya
>>>
>>> > On Oct 30, 12:33 am, Ondrej Marsalek <ondrej.... at gmail.com>
>>> > wrote:
>>> >> A quick update. Using the libint wrapper, I have compiled with
>>> >> 11.0.084 and a quick test says that at least one of the previously
>>> >> failing tests now does work.
>>>
>>> >> The question that now remains - is there any point in trying to get
>>> >> 11.1.x working? Any experience?
>>>
>>> >> Ondrej
>>>
>>> >> On Thu, Oct 29, 2009 at 19:38, Ondrej Marsalek
>>>
>>> >> <ondrej.... at gmail.com> wrote:
>>> >> > Hi,
>>>
>>> >> > this sounds promising. I would like to ask which version of the Intel
>>> >> > compiler to use. The readme file for libint use lists 11.1.056 as
>>> >> > having full ISO_C_BINDING support, so presumably it works. On the
>>> >> > other hand, this page:
>>>
>>> >> >http://software.intel.com/en-us/articles/build-cp2k-using-intel-fortr...
>>>
>>> >> > says that 11.1 should not be used. I do realize that that information
>>> >> > is from July, but it is still there.
>>>
>>> >> > Any suggestions appreciated,
>>> >> > Ondrej
>>>
>>> >> > On Wed, Oct 28, 2009 at 16:21, Urban <bors... at pci.uzh.ch> wrote:
>>>
>>> >> >> There was a known issue that resulted in an error in
>>> >> >> cp_fm_cholesky_decompose when run with certain processor numbers. That
>>> >> >> issue, along with the Intel compiler issues, should have been fixed
>>> >> >> with the commits of Oct. 27.
>>>
>>> >> >> On Oct 26, 4:46 pm, NUCP2K <chenh... at gmail.com> wrote:
>>> >> >>> Dear cp2k community,
>>>
>>> >> >>>   I just downloaded the latest CVS snapshot and tried to compile the
>>> >> >>> codes using my once working ARCH files for PGI and Intel compilers on
>>> >> >>> Linux-x86-64 MPI machines. Unfortunately, none of the two compilers is
>>> >> >>> working though both can get the codes compiled successfully. It seems
>>> >> >>> to me that the "cp_fm_cholesky_decompose" is the cause of the runtime
>>> >> >>> trouble since my testing job always exit abnormally when the
>>> >> >>> subroutine is called.
>>>
>>> >> >>>   Anyone has the experience on successfully compiling and running the
>>> >> >>> latest cp2k code on Linux PC MPI clusters? The sharing of your ARCH
>>> >> >>> files is highly appreciated.
>>>
>>> >> >>>   Thanks.
>>>
>>> >> >>> Hanning
>>>
>>>
>>>
>>>  Linux-x86-64-intel.popt
>>> 1KViewDownload- Hide quoted text -
>>>
>>> - Show quoted text -
>
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