<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" 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></div>