<div dir="ltr"><div dir="ltr">I have chimed into the Quantum Espresso listserve a few times noting a similar problem characterized by an intermittent segmentation fault while running pw.x and ph.x. On our system which runs the Red Hat operating system (RHEL6u9) and intel 2018 compilers we see the segmentation fault when using <span style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">OpenMPI 3.1.1 and 3.1.0. compiled with Intel 2018. When we use OpenMPI 2.1.0, the problem does not appear as often. In our case, libpthread is always listed in the error trace. The specific error message that we get from a ph.x example is pasted below and the run script and UPF are attached, just in case this is useful information. Thanks, Natalie</span><div><span style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br></span></div><div><span style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">-----------error from ph.x run------------------</span></div><div><span style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"> </span><span style="font-size:12.8px">Image PC Routine Line Source </span></div><div><span style="font-size:12.8px">ph.x 0000000000D99A1D for__signal_handl Unknown Unknown</span></div><div><span style="font-size:12.8px">libpthread-2.12.s 0000003271E0F7E0 Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">mca_btl_vader.so 00002AB74BBB99A7 Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">libopen-pal.so.40 00002AB738AD3A54 opal_progress Unknown Unknown</span></div><div><span style="font-size:12.8px">libmpi.so.40.10.1 00002AB7384DBC04 ompi_request_defa Unknown Unknown</span></div><div><span style="font-size:12.8px">libmpi.so.40.10.1 00002AB7385384C5 ompi_coll_base_ba Unknown Unknown</span></div><div><span style="font-size:12.8px">libmpi.so.40.10.1 00002AB7384F26F1 MPI_Barrier Unknown Unknown</span></div><div><span style="font-size:12.8px">libmpi_mpifh.so.4 00002AB73826D013 MPI_Barrier_f08 Unknown Unknown</span></div><div><span style="font-size:12.8px">ph.x 0000000000BA9E0E Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">ph.x 0000000000B9835B Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">ph.x 000000000057FE26 Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">ph.x 00000000004BE229 Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">ph.x 00000000004A0F10 Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">ph.x 0000000000415A65 Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">ph.x 000000000040EE73 Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">ph.x 000000000040EDDE Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px"><a href="http://libc-2.12.so">libc-2.12.so</a> 000000327161ED1D __libc_start_main Unknown Unknown</span></div><div><span style="font-size:12.8px">ph.x 000000000040ECE9 Unknown Unknown Unknown</span></div><div><span style="font-size:12.8px">--------------------------------------------------------------------------</span></div><div><span style="font-size:12.8px">mpirun detected that one or more processes exited with non-zero status, thus causing</span></div><div><span style="font-size:12.8px">the job to be terminated. The first process to do so was:</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"> Process name: [[24484,1],12]</span></div><div><span style="font-size:12.8px"> Exit code: 174</span></div><div><span style="font-size:12.8px">--------------------------------------------------------------------------</span></div><div><br></div></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature">N. A. W. Holzwarth email: <a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a><div>Department of Physics web: <a href="http://www.wfu.edu/~natalie" target="_blank">http://www.wfu.edu/~natalie</a></div><div>Wake Forest University phone: 1-336-758-5510 </div><div>Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab</div></div></div>
<br><div class="gmail_quote">On Fri, Aug 31, 2018 at 5:32 AM, Ankit Jain <span dir="ltr"><<a href="mailto:ajain@fysik.dtu.dk" target="_blank">ajain@fysik.dtu.dk</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;line-break:after-white-space">
Hello Subrata,
<div><br>
</div>
<div>setting 'ulimit -u unlimited' does not help.</div>
<div><br>
</div>
<div>Thanks,</div>
<div>Ankit Jain<br>
<div><br>
<blockquote type="cite">
<div>On 31 Aug 2018, at 11.17, Subrata Jana <<a href="mailto:subrata.jana@niser.ac.in" target="_blank">subrata.jana@niser.ac.in</a>> wrote:</div>
<br class="m_-2755556786036370479Apple-interchange-newline">
<div>
<div dir="ltr">
<div dir="ltr">
<div><span style="background-color:rgb(255,255,255)"><span style="color:rgb(51,51,51);font-family:"Lucida Grande","Trebuchet MS",Verdana,Helvetica,Arial,sans-serif;font-size:13px">Hi,</span></span></div>
<div><span style="background-color:rgb(255,255,255)"><span style="color:rgb(51,51,51);font-family:"Lucida Grande","Trebuchet MS",Verdana,Helvetica,Arial,sans-serif;font-size:13px"><br>
</span></span></div>
<div dir="ltr"><span style="background-color:rgb(255,255,255)"><span style="color:rgb(51,51,51);font-family:"Lucida Grande","Trebuchet MS",Verdana,Helvetica,Arial,sans-serif;font-size:13px">This error was also observed when a different
version of a compiler was loaded than that used to compile the code. </span><span style="color:rgb(51,51,51);font-family:"Lucida Grande","Trebuchet MS",Verdana,Helvetica,Arial,sans-serif;font-size:13px">Suggested was to rebuild everything and please
try this:</span></span><br>
</div>
<div dir="ltr"><span style="background-color:rgb(255,255,255)"><span style="color:rgb(51,51,51);font-family:"Lucida Grande","Trebuchet MS",Verdana,Helvetica,Arial,sans-serif;font-size:13px"><br>
</span></span></div>
<div dir="ltr"><span style="background-color:rgb(255,255,255)"><font color="#333333" face="Lucida Grande, Trebuchet MS, Verdana, Helvetica, Arial, sans-serif"><a href="ftp://ftp.iitb.ac.in/LDP/en/solrhe/ch06s10.html" target="_blank">ftp://ftp.iitb.ac.in/LDP/en/<wbr>solrhe/ch06s10.html</a></font><br>
</span></div>
<div dir="ltr"><span style="background-color:rgb(255,255,255)"><font color="#333333" face="Lucida Grande, Trebuchet MS, Verdana, Helvetica, Arial, sans-serif"><br>
</font></span></div>
<div><span style="background-color:rgb(255,255,255)"><font color="#333333" face="Lucida Grande, Trebuchet MS, Verdana, Helvetica, Arial, sans-serif">With Regards,</font></span></div>
<div><span style="background-color:rgb(255,255,255)"><font color="#333333" face="Lucida Grande, Trebuchet MS, Verdana, Helvetica, Arial, sans-serif">SJ</font></span></div>
</div>
</div>
<div class="gmail_extra"><br clear="all">
<div>
<div class="m_-2755556786036370479gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div style="font-size:12.8px">
<div><b style="color:rgb(56,118,29);font-size:12.8px">------------------------------<wbr>------------------------------<wbr>------------------------------<wbr>--------------------<br>
</b></div>
<div><b style="color:rgb(56,118,29);font-size:12.8px">SUBRATA JANA</b><br>
</div>
</div>
<div>
<div style="font-size:12.8px"><font color="#38761d"><b>Research Scholar</b></font></div>
<div dir="ltr" style="font-size:12.8px"><font color="#38761d"><b>School of Physical Sciences<br>
National Institute of Science Education and Research (NISER), </b><b style="font-size:12.8px">Bhubaneswar</b></font></div>
<div dir="ltr" style="font-size:12.8px"><font color="#38761d"><b><span style="font-size:12.8px">PO- Bhimpur-Padanpur, </span><span style="font-size:12.8px">Via- Jatni, District:- Khurda</span></b><br style="font-size:12.8px">
</font>
<blockquote style="font-size:12.8px;margin:0px 0px 0px 40px;border:medium none;padding:0px">
</blockquote>
<b><font color="#38761d">PIN – 752050, Odisha, INDIA</font></b></div>
</div>
</div>
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<br>
<div class="gmail_quote">On Fri, Aug 31, 2018 at 2:14 PM, Ankit Jain <span dir="ltr">
<<a href="mailto:ajain@fysik.dtu.dk" target="_blank">ajain@fysik.dtu.dk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div style="word-wrap:break-word;line-break:after-white-space">Dear All,
<div><br>
</div>
<div>I am new to PWCOND calculations and I created my input files following the provided examples.</div>
<div>I am trying to do conductance calculation for Metal-conductor-metal system. I am running into SIGSEGV error.</div>
<div><br>
</div>
<div>Things I tried:</div>
<div>- running in serial vs parallel and on larger memory machines (16 cpus with 128 gb memory).</div>
<div>- changing ikind in the <a href="http://pwcond.in/" target="_blank">
pwcond.in</a> input from 1 to 2 as my right and left lead are same material.</div>
<div>- setting ikind =2, and bdr = 40 in the input to pwcond.x (40 is my system size in the z-direction)</div>
<div>- setting ikind=2 and bdl =10 and bds = 30 in the pwcond.x input file. In this case, program does not crash but returns NAN as non-zero value of transmittance.</div>
<div><br>
</div>
<div>My <a href="http://scf.in/" target="_blank">scf.in</a>, <a href="http://pwcond.in/" target="_blank">
pwcond.in</a>, scf.out and pwcond.out files are attached. The program (pwcond.x) dies with the following error:</div>
<div><br>
</div>
<div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>forrtl: severe (174): SIGSEGV, segmentation fault occurred</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>Image PC Routine Line Source </span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>pwcond.x 0000000000BA019D Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libpthread-2.17.s 00007F841B50D6D0 Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2F4595 Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2F42D4 Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2F5F16 Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2F6215 Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2F6137 Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2F60EF Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2F918F Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2F8F3D Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2ED4A3 Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>libiomp5.so 00007F841A2EFD9E Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>pwcond.x 0000000000BE1FAA Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>pwcond.x 0000000000418405 compbs_ 439 compbs.f90</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>pwcond.x 0000000000425A75 do_cond_ 520 do_cond.f90</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>pwcond.x 000000000042096F MAIN__ 22 condmain.f90</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>pwcond.x 000000000040E2EE Unknown Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span><a href="http://libc-2.17.so/" target="_blank">libc-2.17.so</a> 00007F841B153445 __libc_start_main Unknown Unknown</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>pwcond.x 000000000040E1E9 Unknown Unknown Unknown</span></div>
</div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span><br>
</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span><br>
</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>Thank You,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span><br>
</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>Ankit Jain</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>Postdoctroal Scholar,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>DTU Physics,</span></div>
<div style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;background-color:rgb(255,255,255)">
<span>Denmark.</span></div>
<div><span><br>
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