neither PGI nor Intel compiler working?

[Ondrej Marsalek]

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
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