<div dir="ltr"><div>We have verified that QE v.6.1 works with HDF5 v.1.10 and Intel 15. <br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jul 24, 2017 at 2:06 PM, Roberto DAgosta <span dir="ltr"><<a href="mailto:roberto.dagosta@ehu.es" target="_blank">roberto.dagosta@ehu.es</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Q-E developers,<div><br></div><div>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). </div><div><br></div><div>For completeness I attach the make file used on MareNostrum and a list of the libraries pw.x is linked against</div><div><br></div><div>I hope this is useful.</div><div><br></div><div>Best regards,</div><div>Roberto</div><div><br></div><div><div> linux-vdso.so.1 (0x00007ffd62def000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libmkl_intel_lp64.so => /apps/INTEL/2017.4/mkl/lib/<wbr>intel64/libmkl_intel_lp64.so (0x00002ae4e3f7b000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libmkl_sequential.so => /apps/INTEL/2017.4/mkl/lib/<wbr>intel64/libmkl_sequential.so (0x00002ae4e49b2000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libmkl_core.so => /apps/INTEL/2017.4/mkl/lib/<wbr>intel64/libmkl_core.so (0x00002ae4e574f000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libhdf5_fortran.so.100 => /apps/HDF5/1.10.1/INTEL/IMPI/<wbr>lib/libhdf5_fortran.so.100 (0x00002ae4e7282000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libhdf5.so.101 => /apps/HDF5/1.10.1/INTEL/IMPI/<wbr>lib/libhdf5.so.101 (0x00002ae4e74d7000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libmpifort.so.12 => /apps/INTEL/2017.4/impi/2017.<wbr>3.196/lib64/libmpifort.so.12 (0x00002ae4e7b93000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libmpi.so.12 => /apps/INTEL/2017.4/impi/2017.<wbr>3.196/lib64/libmpi.so.12 (0x00002ae4e7f3d000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libdl.so.2 => /lib64/libdl.so.2 (0x00002ae4e8c7c000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>librt.so.1 => /lib64/librt.so.1 (0x00002ae4e8e80000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libpthread.so.0 => /lib64/libpthread.so.0 (0x00002ae4e9089000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libm.so.6 => /lib64/libm.so.6 (0x00002ae4e92a6000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libc.so.6 => /lib64/libc.so.6 (0x00002ae4e95a3000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00002ae4e9947000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libsz.so.2 => /apps/SZIP/2.1.1/INTEL/lib/<wbr>libsz.so.2 (0x00002ae4e9b5e000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libz.so.1 => /lib64/libz.so.1 (0x00002ae4e9d7e000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libifport.so.5 => /apps/INTEL/2017.4/lib/<wbr>intel64/libifport.so.5 (0x00002ae4e9f94000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libifcoremt.so.5 => /apps/INTEL/2017.4/lib/<wbr>intel64/libifcoremt.so.5 (0x00002ae4ea1c3000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libimf.so => /apps/INTEL/2017.4/lib/<wbr>intel64/libimf.so (0x00002ae4ea554000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libsvml.so => /apps/INTEL/2017.4/lib/<wbr>intel64/libsvml.so (0x00002ae4eaa41000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libintlc.so.5 => /apps/INTEL/2017.4/lib/<wbr>intel64/libintlc.so.5 (0x00002ae4eb95a000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>libirng.so => /apps/INTEL/2017.4/lib/<wbr>intel64/libirng.so (0x00002ae4ebbc6000)</div><div><span class="m_5285782263646461845Apple-tab-span" style="white-space:pre-wrap"> </span>/lib64/ld-linux-x86-64.so.2 (0x000055e523746000)</div></div><div></div></div><br><div style="word-wrap:break-word"><div></div><div> <br><div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="text-align:start;text-indent:0px;word-wrap:break-word"><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-align:start;text-indent:0px;word-wrap:break-word">——<br><font color="#5bb229"><b>Roberto D’Agosta PhD</b></font></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-align:start;text-indent:0px;word-wrap:break-word"><font color="#5bb229"><i>Ikerbasque Research Professor</i></font></div><div style="text-align:start;text-indent:0px;word-wrap:break-word"><font color="#5bb229"><i>addr<font color="#000000">:</font></i></font><span class="m_7192310176552392937Apple-converted-space" style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"> </span>Nano-bio Spectroscopy group<br>Centro Joxe Mari Korta<br>Avenida de Tolosa, 72<br>E-20018 Donostia-San Sebastian, Spain<br><font style="letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px" color="#5bb229"><i>tel:</i></font><span class="m_7192310176552392937Apple-converted-space" style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"> </span><a href="tel:+34%20943%2001%2058%2003" value="+34943015803" target="_blank">+34-943015803</a>, </div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-align:start;text-indent:0px;word-wrap:break-word"><font color="#5bb229"><i>fax:</i></font><span class="m_7192310176552392937Apple-converted-space"> </span><a href="tel:+34%20943%2001%2083%2090" value="+34943018390" target="_blank">+34-943018390</a><br><font color="#5bb229"><i>skype:</i></font><span class="m_7192310176552392937Apple-converted-space"> </span>orso_rob<br><font color="#5bb229"><i>web:</i><span class="m_7192310176552392937Apple-converted-space"> </span></font><a href="http://nano-bio.ehu.es/users/dagosta" target="_blank">nano-bio.ehu.es/users/<wbr>dagosta</a></div><div style="color:rgb(0,0,0);letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;text-align:start;text-indent:0px;word-wrap:break-word"><font color="#5bb229"><i>email:</i></font> <a href="mailto:roberto.dagosta@ehu.es" target="_blank">roberto.dagosta@ehu.es</a><br> <a href="mailto:orsorob@gmail.com" target="_blank">orsorob@gmail.com</a></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, <span>Dip. Scienze Matematiche Informatiche e Fisiche</span>,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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