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
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