<div dir="ltr"><div class="gmail_default" style="font-size:large">Thanks, Paolo. </div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">The developer version did work with multiple processors. </div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Best,</div><div class="gmail_default" style="font-size:large">Abhirup</div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font color="#0b5394" face="arial, sans-serif">-------------------------------------------------------------------------------------------------------------------------------------</font><div><font color="#0b5394" face="arial, sans-serif">Abhirup Patra</font></div><div><font color="#0b5394" face="arial, sans-serif">Postdoctoral Research Fellow</font></div><div><font color="#0b5394" face="arial, sans-serif">Department of Chemistry</font></div><div><font color="#0b5394" face="arial, sans-serif">University of Pennsylvania</font></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Oct 11, 2019 at 7:12 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>There were a few glitches in the 6.4.1 pp.x code. Please try the development version. If it still doesn't work, please provide a test that can be re-run.</div><div><br></div><div>Note that most postprocessing codes should be run on a single processor (although all of them should work in parallel as well, even if not parallelizing anything). <br></div><div><br></div><div>Paolo<br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Oct 11, 2019 at 1:35 AM Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu" target="_blank">abhirupp@sas.upenn.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_default"><font face="arial, sans-serif">Dear Users,</font></div><div class="gmail_default"><font face="arial, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, sans-serif">I have been trying to compute the local electrostatic potential (Hartree part to be specific) using the post-processing tool of QE- pp.x using the following inputs:</font></div><div class="gmail_default"><font face="arial, sans-serif">---------------------------------------------------</font></div><div class="gmail_default"><font face="arial, sans-serif">cat > Hartree_pot.in << !<br>&inputpp<br>prefix = 'p1_pristine_sp'<br>outdir = './'<br>filplot = 'Hartree_pot.dat'<br>plot_num = 11<br>/<br>&plot<br>nfile = 1<br>iflag = 3<br>filepp(1) = 'p1_pristine_sp_pot.dat'<br>weight(1) = 1<br>output_format = 5<br>fileout = 'p1_pristine_sp.xsf'<br>/<br>!<br><br>mpirun -np $np pp.x < Hartree_pot.in > p1_hartree_sp.out<br></font></div><div class="gmail_default"><font face="arial, sans-serif">-------------------------------------------------------------------------------</font></div><div class="gmail_default"><font face="arial, sans-serif">However, I keep getting the following error related to the MPI:</font></div><div class="gmail_default"><font face="arial, sans-serif"> </font></div><font face="arial, sans-serif"><br> Program POST-PROC v.6.4.1 starts on 10Oct2019 at 18:57: 2<br><br> 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="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br></font><div class="gmail_default"><font face="arial, sans-serif"><br> Parallel version (MPI), running on 16 processors<br><br> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 16<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation = PBE ( 1 4 3 4 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br><br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 560 297 81 39794 15501 2217<br> Max 561 298 82 39797 15504 2222<br> Sum 8969 4765 1305 636715 248049 35513<br><br> Generating pointlists ...<br> new r_m : 0.0851 (alat units) 1.6486 (a.u.) for type 1<br> new r_m : 0.0672 (alat units) 1.3020 (a.u.) for type 2<br> new r_m : 0.0672 (alat units) 1.3020 (a.u.) for type 3<br><br> Calling punch_plot, plot_num = 11<br>--------------------------------------------------------------------------<br>A process has executed an operation involving a call to the<br>"fork()" system call to create a child process. Open MPI is currently<br>operating in a condition that could result in memory corruption or<br>other system errors; your job may hang, crash, or produce silent<br>data corruption. The use of fork() (or system() or other calls that<br>create child processes) is strongly discouraged.<br><br>The process that invoked fork was:<br><br> Local host: [[61547,1],0] (PID 37849)<br><br>If you are *absolutely sure* that your application will successfully<br>and correctly survive a call to fork(), you may disable this warning<br>by setting the mpi_warn_on_fork MCA parameter to 0.<br>--------------------------------------------------------------------------<br>--------------------------------------------------------------------------<br>mpirun noticed that process rank 9 with PID 0 on node b144 exited on signal 6 (Aborted).<br>--------------------------------------------------------------------------<br></font></div><div class="gmail_default"><font face="arial, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, sans-serif">I have tried compiling the pp.x several times and reran the calculations even using only a single node, but no luck yet. I am not running it on the local machine, I am running it in</font><span style="font-family:arial,sans-serif"> the cluster so there should not be any memory </span>issues<span style="font-family:arial,sans-serif">. I am using openmpi version </span>2.1.1. </div><div class="gmail_default"><font face="arial, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, sans-serif">Any help would be appreciated.</font></div><div class="gmail_default"><font face="arial, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, sans-serif">Best,</font></div><div class="gmail_default"><font face="arial, sans-serif">Abhirup</font></div><div><div dir="ltr"><div dir="ltr"><font face="arial, sans-serif" color="#0b5394">-------------------------------------------------------------------------------------------------------------------------------------</font><div><font face="arial, sans-serif" color="#0b5394">Abhirup Patra</font></div><div><font face="arial, sans-serif" color="#0b5394">Postdoctoral Research Fellow</font></div><div><font face="arial, sans-serif" color="#0b5394">Department of Chemistry</font></div><div><font face="arial, sans-serif" color="#0b5394">University of Pennsylvania</font></div></div></div></div></div>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<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>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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