Dear Matteo, Thank you. I changed the machine. And the job can run on another machine with the same input. So it is machine dependent.
Best regards, Hongsheng 2017-02-14 9:47 GMT+01:00 Matteo Cococcioni <mat...@umn.edu>: > > Dear Hongshen, > > I don't have a clear idea of what could be causing your problem. I would > try anyway to move to the latest version of the code. Maybe the problem got > solved in between the two. > > Best regards, > > Matteo > > > > On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu <lhs.happy2...@gmail.com> > wrote: > >> Dear Matteo, >> Thank you for your reply. I'm sorry for the unclarity of my problem. It >> can work when lda_plus_u = .false.. I'm using PWSCF v.5.4.0. The error >> always appears after some steps of scf (before convergency), before the >> calculation of forces and stresses. >> >> Best regards, >> Hongsheng >> >> 2017-02-09 9:54 GMT+01:00 Matteo Cococcioni <mat...@umn.edu>: >> >>> Dear Hongshen, >>> >>> does it work when lda_plus_u = .false.? from your email it is not clear >>> whether the error is due to the +U part or not. also, are you using the >>> latest version of the code or an older one? at what point of the >>> calculation does the error appear? is it in the calculation of forces, >>> stresses or before? >>> >>> Matteo >>> >>> >>> On Wed, Feb 8, 2017 at 5:49 PM, Hongsheng Liu <lhs.happy2...@gmail.com> >>> wrote: >>> >>>> Dear all, >>>> I'm trying to do a geometry optimization for bulk magnetite with >>>> PBE+U. The job succeeded with primitive cell (including 14 atoms), but >>>> failed with conventional cell (including 56 atoms). The error message is >>>> shown below, >>>> 'Fatal error in PMPI_Bcast: Other MPI error, error stack: >>>> PMPI_Bcast(2434)........: MPI_Bcast(buf=0x998c5a0, count=3366, >>>> MPI_DOUBLE_PRECISION, root=4, comm=0x84000002) failed >>>> MPIR_Bcast_impl(1807)...: >>>> MPIR_Bcast(1835)........:' >>>> >>>> Similar question was asked before on pw_forum, but it seems no solution >>>> till now. >>>> My input is listed below, >>>> &CONTROL >>>> calculation = "vc-relax", >>>> ...... >>>> / >>>> &SYSTEM >>>> ibrav = 1 >>>> A = 8.522631 >>>> nat = 56, >>>> ntyp = 3, >>>> ecutwfc = 42.0, >>>> ecutrho = 340.0, >>>> nspin = 2, >>>> starting_magnetization(1) = 0, >>>> starting_magnetization(2) = -0.25, >>>> starting_magnetization(3) = 0.25, >>>> occupations = 'smearing', >>>> smearing = 'gaussian', >>>> degauss = 0.0008, >>>> lda_plus_u = .TRUE. >>>> lda_plus_u_kind = 0 >>>> Hubbard_U(1) = 0, >>>> Hubbard_U(2) = 3, >>>> Hubbard_U(3) = 3, >>>> / >>>> ......... >>>> / >>>> &CELL >>>> cell_dofree = 'volume' >>>> / >>>> ...... >>>> K_POINTS automatic >>>> 6 6 6 0 0 0 >>>> >>>> I appreciate any help! >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum@pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum