<div dir="ltr">Remove everything, download the current version (5.1.2), recompile<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 19, 2015 at 10:38 PM, Jingyang Wang <span dir="ltr"><<a href="mailto:jw598@cornell.edu" target="_blank">jw598@cornell.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><p class="MsoNormal"><span lang="EN-US">Dear QE users,</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">Recently I attempted to restart a vc-relax
calculation on QE v5.1, and received the error message:</span></p><p class="MsoNormal"><span lang="EN-US"><br></span></p>
<p class="MsoNormal"><i><span lang="EN-US">"Subspace diagonalization in iterative
solution of the eigenvalue problem:</span></i></p>
<p class="MsoNormal"><i><span lang="EN-US"> a serial algorithm will be used</span></i></p>
<p class="MsoNormal"><i><span lang="EN-US"> </span></i></p>
<p class="MsoNormal"><i><span lang="EN-US"> Error in routine invmat (1):</span></i></p>
<p class="MsoNormal"><i><span lang="EN-US"> error in DGETRF</span></i></p>
<p class="MsoNormal"><i><span lang="EN-US"> </span></i></p>
<p class="MsoNormal"><i><span lang="EN-US"> stopping ... "</span></i></p><p class="MsoNormal"><i><span lang="EN-US"><br></span></i></p>
<p class="MsoNormal"><span lang="EN-US">According to the forum, this is due to a
bug in QE v5.1:</span></p>
<p class="MsoNormal"><span lang="EN-US"><a href="http://qe-forge.org/pipermail/pw_forum/2014-September/105119.html" target="_blank"><span style="font-size:9.5pt;font-family:Arial,sans-serif;background-image:initial;background-repeat:initial">http://qe-forge.org/pipermail/pw_forum/2014-September/105119.html</span></a></span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">So I replaced the old PW/src/input.f90 with
the one provided by Dr. Paulatto, and recompiled the program. Now, another
problem occurred: any job run on multiple parallel processors gave a very messy
output, while those run on a single processor worked fine. One particular
example is: (the input is PW/examples/example01/<a href="http://si.scf.david.in" target="_blank">si.scf.david.in</a>; see attached)</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US"><i>@@@@@@@@@@@@@@@@@@@Program PWSCF v.5.1
starts on 19May2015 at 10: 8:23 </i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i> </i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
This program is part of the open-source Quantum ESPRESSO suite</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
for quantum simulation of materials; please cite</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", </i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
in publications or presentations arising from this work. More details at</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
<a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i> </i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Serial version</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Waiting for input...</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Waiting for input...</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Reading input from standard input</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Reading input from standard input</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Reading input from standard input</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Reading input from standard input</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Message from routine read_cards :</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
DEPRECATED: no units specified in ATOMIC_POSITIONS card</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Message from routine read_cards :</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
ATOMIC_POSITIONS: units set to alat</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Message from routine read_cards :</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
DEPRECATED: no units specified in ATOMIC_POSITIONS card</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Message from routine read_cards :</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
ATOMIC_POSITIONS: units set to alat</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Message from routine read_cards :</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
DEPRECATED: no units specified in ATOMIC_POSITIONS card</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Message from routine read_cards :</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
ATOMIC_POSITIONS: units set to alat</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Message from routine read_cards :</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
DEPRECATED: no units specified in ATOMIC_POSITIONS card</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
Message from routine read_cards :</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i>
ATOMIC_POSITIONS: units set to alat</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><i> …</i></span></p>
<p class="MsoNormal"><span lang="EN-US"><br></span></p><p class="MsoNormal"><span lang="EN-US">(full output see attached)</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">Also, now the program cannot restart other previously
cleanly stopped jobs (using .EXIT file) as well. For example, near the end of Si_In_+1_3rd.out:</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><i><span lang="EN-US">"Error
in routine davcio (10):</span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">error
while reading from file
"/fs/home/jw598/III-V/CW/128_atoms/Si_In/p1/./Si_In_+1.wfc"</span></i></p>
<p class="MsoNormal"><i><span lang="EN-US"> </span></i></p>
<p class="MsoNormal"><i><span lang="EN-US">stopping
... "</span></i></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">(full input and output see attached)</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">I notice that the output says QE is a serial
version, but it was a parallel version before the recompilation, and all my parallel
jobs have run successfully before. So if anyone happens to know how this
strange behavior might have emerged and could suggest any advice, I would greatly
appreciate it. Thank you very much!</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,</span></p></div><span class="HOEnZb"><font color="#888888"><div>-- <br><div><div dir="ltr"><span style="color:rgb(136,136,136)">Jingyang 'Mark' Wang</span><div><span style="color:rgb(136,136,136)">School of Applied and Engineering Physics<br>Cornell University<br></span></div></div></div>
</div></font></span></div>
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