[QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Thu Oct 25 00:22:42 CEST 2018
Dear Prof. Paolo,
I am also having same error on same cluster which Mr. A. Kar using with
QE_6.3 and "composer_xe_2015".
I am invoking the command "mpirun -np 32 $QE/pw.x -npool 2.... *in ...
*out for vc-relax.
For me it happen in the last scf, after a message "End final coordinates".
It went okay till scf cycle 53.
It happens in some cases only.
Below seems strand for me: (grep scf *out)
A final scf calculation at the relaxed structure.
estimated scf accuracy < 0.35117344 Ry
estimated scf accuracy < 32.50696577 Ry
estimated scf accuracy < 0.15737732 Ry
estimated scf accuracy < 0.08941433 Ry
estimated scf accuracy < 0.04130004 Ry
estimated scf accuracy < 0.03367160 Ry
estimated scf accuracy < 0.01518230 Ry
estimated scf accuracy < 0.01241863 Ry
estimated scf accuracy < 0.00237884 Ry
estimated scf accuracy < 0.02059544 Ry
estimated scf accuracy < 0.01326459 Ry
estimated scf accuracy < 0.02823102 Ry
estimated scf accuracy < 0.14757734 Ry
estimated scf accuracy < 0.05952341 Ry
estimated scf accuracy < 0.05929330 Ry
estimated scf accuracy < 0.00738492 Ry
estimated scf accuracy < 0.00555608 Ry
estimated scf accuracy < 0.00535798 Ry
estimated scf accuracy < 0.00688829 Ry
estimated scf accuracy < 0.00169491 Ry
estimated scf accuracy < 0.00067948 Ry
estimated scf accuracy < 0.06297539 Ry
estimated scf accuracy < 0.05981938 Ry
estimated scf accuracy < 0.05814955 Ry
estimated scf accuracy < 0.06202781 Ry
estimated scf accuracy < 0.06178400 Ry
estimated scf accuracy < 0.05837077 Ry
estimated scf accuracy < 0.07705482 Ry
estimated scf accuracy < 0.03734422 Ry
estimated scf accuracy < 0.01355381 Ry
estimated scf accuracy < 0.02777065 Ry
estimated scf accuracy < 0.02632385 Ry
estimated scf accuracy < 0.02607268 Ry
estimated scf accuracy < 0.01001318 Ry
estimated scf accuracy < 0.00563499 Ry
estimated scf accuracy < 0.00005798 Ry
estimated scf accuracy < 0.00066655 Ry
estimated scf accuracy < 0.00000103 Ry
estimated scf accuracy < 0.00000082 Ry
estimated scf accuracy < 0.00000002 Ry
estimated scf accuracy < 0.00000001 Ry
estimated scf accuracy < 6.0E-11 Ry
estimated scf accuracy < 0.00007832 Ry
estimated scf accuracy < 0.00007830 Ry
estimated scf accuracy < 0.00007712 Ry
estimated scf accuracy < 0.00007558 Ry
estimated scf accuracy < 0.00007271 Ry
estimated scf accuracy < 0.00006239 Ry
estimated scf accuracy < 0.00004313 Ry
estimated scf accuracy < 0.00002601 Ry
I still have double on my PPs. If this is due to something else, please let
me know what additional information I can supply to reproduce the error
message.
Kind regards
Bhamu
CSIR-NCL, Pune
India
On Mon, Oct 22, 2018 at 11:19 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> QE version?
>
> On Sat, Oct 20, 2018 at 9:01 AM arini kar <arini.kar at gmail.com> wrote:
>
>> Dear Quantum Espresso users,
>>
>> I have been trying to relax a 2x2x1 supercell of hematite doped with Ge
>> and an oxygen vacancy. However, after a few electronic iterations, I
>> received the following error:
>>
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
>> PMPI_Bcast(2112)........: MPI_Bcast(buf=0x11806c00, count=7500,
>> MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
>> MPIR_Bcast_impl(1670)...:
>> I_MPIR_Bcast_intra(1887): Failure during collective
>> MPIR_Bcast_intra(1524)..: Failure during collective
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
>> PMPI_Bcast(2112)........: MPI_Bcast(buf=0x56fced0, count=7500,
>> MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
>> MPIR_Bcast_impl(1670)...:
>> I_MPIR_Bcast_intra(1887): Failure during collective
>> MPIR_Bcast_intra(1524)..: Failure during collective
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
>> PMPI_Bcast(2112)........: MPI_Bcast(buf=0x1080d330, count=7500,
>> MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
>> MPIR_Bcast_impl(1670)...:
>> I_MPIR_Bcast_intra(1887): Failure during collective
>> MPIR_Bcast_intra(1524)..: Failure during collective
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
>> PMPI_Bcast(2112)........: MPI_Bcast(buf=0x10c025c0, count=7500,
>> MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
>> MPIR_Bcast_impl(1670)...:
>> I_MPIR_Bcast_intra(1887): Failure during collective
>> MPIR_Bcast_intra(1524)..: Failure during collective
>> Fatal error in PMPI_Bcast: Other MPI error, error stack:
>> PMPI_Bcast(2112)........: MPI_Bcast(buf=0x112e96c0, count=7500,
>> MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
>> MPIR_Bcast_impl(1670)...:
>> I_MPIR_Bcast_intra(1887): Failure during collective
>> MPIR_Bcast_intra(1524)..: Failure during collective
>> [16:ycn213.en.yuva.param] unexpected disconnect completion event from
>> [7:ycn217.en.yuva.param]
>> Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0
>> internal ABORT - process 16
>>
>> The input file for the same is attached below. Since, I am new to Quantum
>> Espresso, I am not able to find a solution to the problem. I request you to
>> help me with possible corrections.
>>
>> Regards
>> Arini Kar
>> M.Sc.-Ph.D.
>> IIT Bombay
>> India
>>
>> _______________________________________________
>> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181025/644a9ba9/attachment.html>
More information about the users
mailing list