[Q-e-developers] Problem with HDF5?

[Roberto DAgosta]

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, 
fax: +34-943018390
skype: orso_rob
web: nano-bio.ehu.es/users/dagosta <http://nano-bio.ehu.es/users/dagosta>
email: roberto.dagosta at ehu.es
              orsorob at gmail.com

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20170724/025f5ed9/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: make.inc
Type: application/octet-stream
Size: 5437 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20170724/025f5ed9/attachment.obj>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20170724/025f5ed9/attachment-0001.html>