er, is someone already working on this?
Best Greetings
--
Dipl.-Inf. André Gemünd, Leiter IT / Head of IT
Fraunhofer-Institute for Algorithms and Scientific Computing
andre.gemu...@scai.fraunhofer.de
Tel: +49 2241 14-2193
/C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
er autogen.sh
> doesn't even know "--enable-fortran". Only the export package, which is also
> what is provided as "libint-cp2k". I'm currently looking into it.
>
> Greetings
> André
>
> - Am 29. Mai 2020 um 14:02 schrieb Kenneth Hoste ken
Only the export package, which is also
what is provided as "libint-cp2k". I'm currently looking into it.
Greetings
André
- Am 29. Mai 2020 um 14:02 schrieb Kenneth Hoste kenneth.ho...@ugent.be:
> On 29/05/2020 12:37, André Gemünd wrote:
>> Hi Kenneth,
>>
>&
eri3=1 \
--with-max-am=%d \
--with-eri-max-am=%d,%d \
--with-eri2-max-am=%d,%d \
--with-eri3-max-am=%d,%d \
--with-opt-am=3 ' % (_lmax, _lmax, _lmax-1, _lmax+2, _lmax+1,
_lmax+2, _lmax+1)
moduleclass = 'chem'
>
> Loris
>
> --
> Dr. Loris Bennett (Mr.)
> ZEDAT, Freie Universität Berlin Email loris.benn...@fu-berlin.de
--
Dipl.-Inf. André Gemünd, Leiter IT / Head of IT
Fraunhofer-Institute for Algorithms and Scientific Computing
andre.gemu...@scai.fraunhofer.de
Tel: +49 2241 14-2193
/C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
2019 um 14:42 schrieb Kenneth Hoste kenneth.ho...@ugent.be:
>
>> Dear André,
>>
>> On 17/09/2019 18:49, André Gemünd wrote:
>>> Dear EasyBuilders,
>>>
>>> we are currently trying to use the CP2k config that is shipped with the
>>> easyconfigs,
m 14:42 schrieb Kenneth Hoste kenneth.ho...@ugent.be:
> Dear André,
>
> On 17/09/2019 18:49, André Gemünd wrote:
>> Dear EasyBuilders,
>>
>> we are currently trying to use the CP2k config that is shipped with the
>> easyconfigs, more specifically CP2K-6.1-foss-20
ostly "SCF not converged" (55
> cases)
> and "tr(Ap_j*p_j) < 0" (51 cases).
>
> I'm curious if other users see the same or if it has something to do with our
> environment?
>
> We are on CentOS 7.6 and have Xeon Gold (Skylake EP) on these compute
rious if other users see the same or if it has something to do with our
environment?
We are on CentOS 7.6 and have Xeon Gold (Skylake EP) on these compute nodes.
We would be happy for any help or suggestions.
Best Greetings
--
Dipl.-Inf. André Gemünd, Leiter IT-S
Fraunhofer-Institute for Algorit
; http://build.openhpc.community/OpenHPC:/1.3:/Update6:/Factory/CentOS_7/x86_64/lmod-ohpc-7.8.1-5.1.ohpc.1.3.6.x86_64.rpm,
> and everything's working smoothly.
>
> Cheers,
> Andreas
>
>
> André Gemünd writes:
>
>> Dear Ole,
>>
>> maybe the OpenHPC for Ce
> Regarding upgrading to EB 3.7.0:
>>>
>>> On 25-09-2018 15:09, Kenneth Hoste wrote:
>>>> Note that the minimal version requirement for Lmod has been bumped to
>>>> 6.6.3.
>>>
>>> We use CentOS 7 and the 2 years old Lmod RPM package
; first time (yay), but wonder if it makes sense to specify as toolchain intel
> 2018.02 then, or if I should instead use 2018a? This still somehow baffles me.
> We like to have most things build with the latest compilers. Hope someone can
> shed some light on this for me.
>
> Best
est Greetings
--
André Gemünd
Fraunhofer-Institute for Algorithms and Scientific Computing
andre.gemu...@scai.fraunhofer.de
Tel: +49 2241 14-2193
/C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
compilers. Hope someone can
shed some light on this for me.
Best Greetings
--
André Gemünd
Fraunhofer-Institute for Algorithms and Scientific Computing
andre.gemu...@scai.fraunhofer.de
Tel: +49 2241 14-2193
/C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
t; expected by EB, cuDNN builds.
>>>
>>> Can the config be upgraded to handle both, old and new name? Is that
>>> something EB supports? Otherwise we should leave a comment inside
>>> the config, that renaming is a work around (one needs a manual
>>> download of sources anyway).
>>>
>>> Any comments?
>>>
>>> Best wishes
>>> Joachim
>>>
>>>
>>>
--
André Gemünd
Fraunhofer-Institute for Algorithms and Scientific Computing
andre.gemu...@scai.fraunhofer.de
Tel: +49 2241 14-2193
/C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
Hi Ward,
sorry for interfering with this thread, but *is* there actually a global config
file? I asked this some time ago on the ml, and as far as I remember there are
only local config files ($XDG_...), no global config e.g. under the
installation prefix.
Cheers
Andre
- Am 13. Okt 2016 u
releases Update 3 shortly after? As I
said, its probably more a question of best-practice. Do you skip these
versions? Or just update them without using EasyBuild? And if there is an
EasyConfig using an older release, do you stay with the one thats referenced in
the file for better reproducabil
Thanks for the input everyone! It will probably take me some time digesting and
trying out these ideas.
Cheers
--
André Gemünd
Fraunhofer-Institute for Algorithms and Scientific Computing
andre.gemu...@scai.fraunhofer.de
Tel: +49 2241 14-2193
/C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre
t
> however and you can add software from intel-2015b using
> --try-toolchain=intel,2016b (just beware of the notes in that link!).
Regarding applications its okay if we build them with the latest and greatest
Intel toolchain. Thanks for the hint with try-toolchain, this seems very
hel
bit cumbersome. Then,
is the robot path what I'm looking for for folder B? I'm a bit confused by the
name robot path, if its actually the easyconfig path?
Or do you guys work on a git clone of the easyconfig repo as robot path? I
guess this would make pull requests for changes a lot easi
er will
>> fail to build software and the configure process is stopped.
>>
>> If you configure with the following:
>> $ untar OpenMPI tarball
>> $ module load intel
>> $ CC=icc CXX=icpc FC=ifort ./configure
>> *** Fortran compiler
>> checking whether we are using the GNU Fortran compiler... no
>> checking whether ifort accepts -g... yes
>> checking whether ln -s works... yes
> > checking if Fortran compiler works... yes
--
André Gemünd
Fraunhofer-Institute for Algorithms and Scientific Computing
andre.gemu...@scai.fraunhofer.de
Tel: +49 2241 14-2193
/C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
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