In my opinion, if everything works on less than 16 processors and nothing on more than 16, there is something wrong with your MPI environment
On Thu, Aug 30, 2018 at 6:49 PM, Martina Lessio <[email protected]> wrote: > 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 <[email protected]> > 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 <[email protected]> >> 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 <[email protected]> >>> 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 <[email protected]> >>>> 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 >>>>> [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 >>>> >>>> _______________________________________________ >>>> users mailing list >>>> [email protected] >>>> 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 >>> [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 >> >> _______________________________________________ >> users mailing list >> [email protected] >> 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 > [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
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