[Q-e-developers] Problem with HDF5?

[Paolo Giannozzi]

We have verified that QE v.6.1 works with HDF5 v.1.10 and Intel 15.

Paolo

On Mon, Jul 24, 2017 at 2:06 PM, Roberto DAgosta <roberto.dagosta at ehu.es>
wrote:

> Dear Q-E developers,
>
> I was using Quantum-Espresso installed on the new MareNostrum IV from the
> Barcelona Supercomputing Centre. I have noticed there is a problem in
> concatenating Q-E calculations, i.e., in starting or re-starting a
> calculation from an existing well-exited Q-E calculations. For example, in
> a band calculation, after successfully completed a scf calculation, I get
> an error about reading the rho from the xml file. I believe the problem
> lies in the QE (6.1) and HDF5 (1.10) used on that machine. Indeed, I have
> compiled the Q-E suite without HDF support and it works nicely (and this
> ruled out any problem linked to the input files).
>
> For completeness I attach the make file used on MareNostrum and a list of
> the libraries pw.x is linked against
>
> I hope this is useful.
>
> Best regards,
> Roberto
>
>         linux-vdso.so.1 (0x00007ffd62def000)
> libmkl_intel_lp64.so => /apps/INTEL/2017.4/mkl/lib/intel64/libmkl_intel_lp64.so
> (0x00002ae4e3f7b000)
> libmkl_sequential.so => /apps/INTEL/2017.4/mkl/lib/intel64/libmkl_sequential.so
> (0x00002ae4e49b2000)
> libmkl_core.so => /apps/INTEL/2017.4/mkl/lib/intel64/libmkl_core.so
> (0x00002ae4e574f000)
> libhdf5_fortran.so.100 => /apps/HDF5/1.10.1/INTEL/IMPI/lib/libhdf5_fortran.so.100
> (0x00002ae4e7282000)
> libhdf5.so.101 => /apps/HDF5/1.10.1/INTEL/IMPI/lib/libhdf5.so.101
> (0x00002ae4e74d7000)
> libmpifort.so.12 => /apps/INTEL/2017.4/impi/2017.3.196/lib64/libmpifort.so.12
> (0x00002ae4e7b93000)
> libmpi.so.12 => /apps/INTEL/2017.4/impi/2017.3.196/lib64/libmpi.so.12
> (0x00002ae4e7f3d000)
> libdl.so.2 => /lib64/libdl.so.2 (0x00002ae4e8c7c000)
> librt.so.1 => /lib64/librt.so.1 (0x00002ae4e8e80000)
> libpthread.so.0 => /lib64/libpthread.so.0 (0x00002ae4e9089000)
> libm.so.6 => /lib64/libm.so.6 (0x00002ae4e92a6000)
> libc.so.6 => /lib64/libc.so.6 (0x00002ae4e95a3000)
> libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00002ae4e9947000)
> libsz.so.2 => /apps/SZIP/2.1.1/INTEL/lib/libsz.so.2 (0x00002ae4e9b5e000)
> libz.so.1 => /lib64/libz.so.1 (0x00002ae4e9d7e000)
> libifport.so.5 => /apps/INTEL/2017.4/lib/intel64/libifport.so.5
> (0x00002ae4e9f94000)
> libifcoremt.so.5 => /apps/INTEL/2017.4/lib/intel64/libifcoremt.so.5
> (0x00002ae4ea1c3000)
> libimf.so => /apps/INTEL/2017.4/lib/intel64/libimf.so (0x00002ae4ea554000)
> libsvml.so => /apps/INTEL/2017.4/lib/intel64/libsvml.so
> (0x00002ae4eaa41000)
> libintlc.so.5 => /apps/INTEL/2017.4/lib/intel64/libintlc.so.5
> (0x00002ae4eb95a000)
> libirng.so => /apps/INTEL/2017.4/lib/intel64/libirng.so
> (0x00002ae4ebbc6000)
> /lib64/ld-linux-x86-64.so.2 (0x000055e523746000)
>
>
> ——
> *Roberto D’Agosta PhD*
> *Ikerbasque Research Professor*
> *addr:* Nano-bio Spectroscopy group
> Centro Joxe Mari Korta
> Avenida de Tolosa, 72
> E-20018 Donostia-San Sebastian, Spain
> *tel:* +34-943015803 <+34%20943%2001%2058%2003>,
> *fax:* +34-943018390 <+34%20943%2001%2083%2090>
> *skype:* orso_rob
> *web:* nano-bio.ehu.es/users/dagosta
> *email:* roberto.dagosta at ehu.es
>               orsorob at gmail.com
>
>
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20170826/7c31c2c4/attachment.html>