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<p class="MsoNormal">Hi Ian,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Can you include what the FFT and linear algebra flags were set to for your compilation? (e.g., scalapack, blas, etc). Did you set any command line flags like -nd when running?<o:p></o:p></p>
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<p class="MsoNormal">John <o:p></o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">users <users-bounces@lists.quantum-espresso.org> on behalf of Ian Shuttleworth <shuttleworth.ian@gmail.com><br>
<b>Reply-To: </b>Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Date: </b>Friday, December 20, 2019 at 10:59 AM<br>
<b>To: </b>Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject: </b>Re: [QE-users] MPI in qe-6.5<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I've attached "<a href="https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Ftest.in&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805045449&sdata=6MhdnfIg9tQ2YmKTC6bye%2BaAaGnYStkcSCZ3flJgRrc%3D&reserved=0">test.in</a>"
the input file - the pseudos just come directly from the QE web-site<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">With thanks<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Ian<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">On Fri, Dec 20, 2019 at 3:47 PM Pietro Delugas <<a href="mailto:pdelugas@sissa.it">pdelugas@sissa.it</a>> wrote:<o:p></o:p></p>
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<p><span style="font-size:10.0pt">Dear Ian </span><o:p></o:p></p>
<p><span style="font-size:10.0pt">I just compiled pw with gcc-4.8.5 and openmpi 1.10.7 and the test-suite tests are passing, so either it is a problem in someway related to your input, to some issue related to the way you compiled the program or to some feature
of you system other than the compiler and the mpi library. </span><o:p></o:p></p>
<p><span style="font-size:10.0pt">kind regards - Pietro</span><o:p></o:p></p>
<p><span style="font-size:10.0pt">Could you send you input </span><o:p></o:p></p>
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<p class="MsoNormal">On 20/12/19 16:23, Ian Shuttleworth wrote:<o:p></o:p></p>
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<p class="MsoNormal">Dear all<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I encounter MPI communication errors when running 6.5 compiled both with gcc-4.8.5 and openMPI 1.10.7, and also - on another HPC - compiled with gcc 6.4.0 and open OpenMPI 2.1.2.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">The code starts correctly with statements:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
URL <a href="https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805055443&sdata=0gEwitsOMxujynLItOAJe4Q8n3AUD97ZuXiEzjrMvd0%3D&reserved=0" target="_blank">
http://www.quantum-espresso.org</a>", <br>
in publications or presentations arising from this work. More details at<br>
<a href="https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.quantum-espresso.org%2Fquote&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805055443&sdata=Uxu67hdAKo%2Fh2TGa%2FXA9EWLXx7v0QDFTfV07marSZX8%3D&reserved=0" target="_blank">
http://www.quantum-espresso.org/quote</a><o:p></o:p></p>
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<p class="MsoNormal"> Parallel version (MPI), running on 16 processors<o:p></o:p></p>
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<p class="MsoNormal">The execution stops with the statement:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> Starting wfcs are 192 randomized atomic wfcs<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">and the following error messages then appear:<o:p></o:p></p>
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[node44:20988] *** An error occurred in MPI_Comm_free<br>
[node44:20988] *** reported by process [140653000785921,140724603453442]<br>
[node44:20988] *** on communicator MPI_COMM_WORLD<br>
[node44:20988] *** MPI_ERR_COMM: invalid communicator<br>
[node44:20988] *** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,<br>
[node44:20988] *** and potentially your MPI job)<o:p></o:p></p>
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<p class="MsoNormal">Compiling 6.4.1 using exactly the same gcc/openmpi's doesn't produce the same problem, and the execution in fact completes without error. So my question is: what differences are there in the MPI between 6.5 and 6.4.1, and are there any
'tweaks' that could be applied to the compile script to remove the problems I'm seeing with 6.5?<o:p></o:p></p>
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<p class="MsoNormal">With thanks<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Ian Shuttleworth<o:p></o:p></p>
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<p class="MsoNormal">(Nottingham Trent University)<o:p></o:p></p>
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<p class="MsoNormal"><br>
<br>
<o:p></o:p></p>
<pre>_______________________________________________<o:p></o:p></pre>
<pre>Quantum ESPRESSO is supported by MaX (<a href="https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805065437&sdata=1RmTscxQZflZOy0rA2mt1B%2FuDIIYt79fUX0ZN5AnOxs%3D&reserved=0" target="_blank">www.max-centre.eu/quantum-espresso</a>)<o:p></o:p></pre>
<pre>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><o:p></o:p></pre>
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<p class="MsoNormal">_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="https://gcc01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cjohn.vinson%40nist.gov%7Cc07d9fa036e5429e021908d785659d51%7C2ab5d82fd8fa4797a93e054655c61dec%7C1%7C1%7C637124543805075434&sdata=%2BhVcfRsTvDVMzSRQwthUjUk7bTu1UGhA3WmxnnSJ%2Bh4%3D&reserved=0" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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