Dear Paolo, Thanks for testing my input file. I guess this means there is something wrong with how I compiled the code, although it's hard to understand why the error only occurs when I submit my job on more than 16 processors.
Thanks again for your time. All the best, Martina On Thu, Aug 30, 2018 at 12:43 PM Paolo Giannozzi <p.gianno...@gmail.com> wrote: > It works for me, on 18, 24, 32 processors, at least for the development > version. I ran it on a 16-processor machine, but it doesn't matter how many > physical cores one has (the code knows nothing about the actual number of > cores, only about the number of MPI processes) > > Paolo > > On Thu, Aug 30, 2018 at 6:23 PM, Martina Lessio <ml4...@columbia.edu> > wrote: > >> Dear Paolo, >> >> Apologies for not including those details. The sample error message >> reported in my previous email was the result of a calculation run on 18 cpu >> (but I get similar messages when running on other cpu numbers larger than >> 16) using the following submission command: >> mpirun -np 18 pw.x < MoTe2_opt.in >> >> Thank you in advance for your help. >> >> All the best, >> Martina >> >> On Thu, Aug 30, 2018 at 12:09 PM Paolo Giannozzi <p.gianno...@gmail.com> >> wrote: >> >>> Please report the exact conditions under which you are running the >>> 24-processor case: something like >>> mpirun -np 24 pw.x -nk .. -nd .. -whatever_option >>> >>> Paolo >>> >>> On Wed, Aug 29, 2018 at 11:49 PM, Martina Lessio <ml4...@columbia.edu> >>> wrote: >>> >>>> Dear all, >>>> >>>> I have been successfully using QE 5.4 for a while now but recently >>>> decided to install the newest version hoping that some issues I have been >>>> experiencing with 5.4 would be resolved. However, I now have some issues >>>> when running version 6.3 in parallel. In particular, if I run a sample >>>> calculation (input file provided below) on more than 16 processors the >>>> calculation crashes after printing this line "Starting wfcs are random" and >>>> the following error message is printed in the output file: >>>> [compute-0-5.local:5241] *** An error occurred in MPI_Bcast >>>> [compute-0-5.local:5241] *** on communicator MPI COMMUNICATOR 20 SPLIT >>>> FROM 18 >>>> [compute-0-5.local:5241] *** MPI_ERR_TRUNCATE: message truncated >>>> [compute-0-5.local:5241] *** MPI_ERRORS_ARE_FATAL: your MPI job will >>>> now abort >>>> >>>> -------------------------------------------------------------------------- >>>> mpirun has exited due to process rank 16 with PID 5243 on >>>> node compute-0-5.local exiting improperly. There are two reasons this >>>> could occur: >>>> >>>> 1. this process did not call "init" before exiting, but others in >>>> the job did. This can cause a job to hang indefinitely while it waits >>>> for all processes to call "init". By rule, if one process calls "init", >>>> then ALL processes must call "init" prior to termination. >>>> >>>> 2. this process called "init", but exited without calling "finalize". >>>> By rule, all processes that call "init" MUST call "finalize" prior to >>>> exiting or it will be considered an "abnormal termination" >>>> >>>> This may have caused other processes in the application to be >>>> terminated by signals sent by mpirun (as reported here). >>>> >>>> -------------------------------------------------------------------------- >>>> [compute-0-5.local:05226] 1 more process has sent help message >>>> help-mpi-errors.txt / mpi_errors_are_fatal >>>> [compute-0-5.local:05226] Set MCA parameter "orte_base_help_aggregate" >>>> to 0 to see all help / error messages >>>> >>>> >>>> Note that I have been running QE 5.4 on 24 cpu on this same computer >>>> cluster without any issue. I am copying my input file at the end of this >>>> email. >>>> >>>> Any help with this would be greatly appreciated. >>>> Thank you in advance. >>>> >>>> All the best, >>>> Martina >>>> >>>> Martina Lessio >>>> Department of Chemistry >>>> Columbia University >>>> >>>> *Input file:* >>>> &control >>>> calculation = 'relax' >>>> restart_mode='from_scratch', >>>> prefix='MoTe2_bulk_opt_1', >>>> pseudo_dir = '/home/mlessio/espresso-5.4.0/pseudo/', >>>> outdir='/home/mlessio/espresso-5.4.0/tempdir/' >>>> / >>>> &system >>>> ibrav= 4, A=3.530, B=3.530, C=13.882, cosAB=-0.5, cosAC=0, cosBC=0, >>>> nat= 6, ntyp= 2, >>>> ecutwfc =60. >>>> occupations='smearing', smearing='gaussian', degauss=0.01 >>>> nspin =1 >>>> / >>>> &electrons >>>> mixing_mode = 'plain' >>>> mixing_beta = 0.7 >>>> conv_thr = 1.0d-10 >>>> / >>>> &ions >>>> / >>>> ATOMIC_SPECIES >>>> Mo 95.96 Mo_ONCV_PBE_FR-1.0.upf >>>> Te 127.6 Te_ONCV_PBE_FR-1.1.upf >>>> ATOMIC_POSITIONS {crystal} >>>> Te 0.333333334 0.666666643 0.625000034 >>>> Te 0.666666641 0.333333282 0.375000000 >>>> Te 0.666666641 0.333333282 0.125000000 >>>> Te 0.333333334 0.666666643 0.874999966 >>>> Mo 0.333333334 0.666666643 0.250000000 >>>> Mo 0.666666641 0.333333282 0.750000000 >>>> >>>> K_POINTS {automatic} >>>> 8 8 2 0 0 0 >>>> >>>> >>>> _______________________________________________ >>>> users mailing list >>>> users@lists.quantum-espresso.org >>>> 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 >>> >>> _______________________________________________ >>> users mailing list >>> users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> >> -- >> Martina Lessio, Ph.D. >> Frontiers of Science Lecturer in Discipline >> Postdoctoral Research Scientist >> Department of Chemistry >> Columbia University >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> 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 > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Martina Lessio, Ph.D. Frontiers of Science Lecturer in Discipline Postdoctoral Research Scientist Department of Chemistry Columbia University
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