Thanks, Paolo. The developer version did work with multiple processors.
Best, Abhirup ------------------------------------------------------------------------------------------------------------------------------------- Abhirup Patra Postdoctoral Research Fellow Department of Chemistry University of Pennsylvania On Fri, Oct 11, 2019 at 7:12 AM Paolo Giannozzi <[email protected]> wrote: > 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. > > 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). > > Paolo > > > On Fri, Oct 11, 2019 at 1:35 AM Abhirup Patra <[email protected]> > wrote: > >> Dear Users, >> >> 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: >> --------------------------------------------------- >> cat > Hartree_pot.in << ! >> &inputpp >> prefix = 'p1_pristine_sp' >> outdir = './' >> filplot = 'Hartree_pot.dat' >> plot_num = 11 >> / >> &plot >> nfile = 1 >> iflag = 3 >> filepp(1) = 'p1_pristine_sp_pot.dat' >> weight(1) = 1 >> output_format = 5 >> fileout = 'p1_pristine_sp.xsf' >> / >> ! >> >> mpirun -np $np pp.x < Hartree_pot.in > p1_hartree_sp.out >> >> ------------------------------------------------------------------------------- >> However, I keep getting the following error related to the MPI: >> >> >> Program POST-PROC v.6.4.1 starts on 10Oct2019 at 18:57: 2 >> >> This program is part of the open-source Quantum ESPRESSO suite >> for quantum simulation of materials; please cite >> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); >> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); >> URL http://www.quantum-espresso.org";, >> in publications or presentations arising from this work. More >> details at >> http://www.quantum-espresso.org/quote >> >> Parallel version (MPI), running on 16 processors >> >> MPI processes distributed on 1 nodes >> R & G space division: proc/nbgrp/npool/nimage = 16 >> >> IMPORTANT: XC functional enforced from input : >> Exchange-correlation = PBE ( 1 4 3 4 0 0) >> Any further DFT definition will be discarded >> Please, verify this is what you really want >> >> >> Parallelization info >> -------------------- >> sticks: dense smooth PW G-vecs: dense smooth PW >> Min 560 297 81 39794 15501 2217 >> Max 561 298 82 39797 15504 2222 >> Sum 8969 4765 1305 636715 248049 35513 >> >> Generating pointlists ... >> new r_m : 0.0851 (alat units) 1.6486 (a.u.) for type 1 >> new r_m : 0.0672 (alat units) 1.3020 (a.u.) for type 2 >> new r_m : 0.0672 (alat units) 1.3020 (a.u.) for type 3 >> >> Calling punch_plot, plot_num = 11 >> -------------------------------------------------------------------------- >> A process has executed an operation involving a call to the >> "fork()" system call to create a child process. Open MPI is currently >> operating in a condition that could result in memory corruption or >> other system errors; your job may hang, crash, or produce silent >> data corruption. The use of fork() (or system() or other calls that >> create child processes) is strongly discouraged. >> >> The process that invoked fork was: >> >> Local host: [[61547,1],0] (PID 37849) >> >> If you are *absolutely sure* that your application will successfully >> and correctly survive a call to fork(), you may disable this warning >> by setting the mpi_warn_on_fork MCA parameter to 0. >> -------------------------------------------------------------------------- >> -------------------------------------------------------------------------- >> mpirun noticed that process rank 9 with PID 0 on node b144 exited on >> signal 6 (Aborted). >> -------------------------------------------------------------------------- >> >> 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 the cluster so there should not be any >> memory issues. I am using openmpi version 2.1.1. >> >> Any help would be appreciated. >> >> Best, >> Abhirup >> >> ------------------------------------------------------------------------------------------------------------------------------------- >> Abhirup Patra >> Postdoctoral Research Fellow >> Department of Chemistry >> University of Pennsylvania >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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