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 <ml4132 at columbia.edu> 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 <p.giannozzi at 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 <ml4132 at 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.giannozzi at 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 <ml4132 at 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 at 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 at 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 at 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 at 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 at 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
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