[Pw_forum] parallel version error in quad core Xeon
TAE BUM LEE
taebumlee at gmail.com
Wed Apr 28 04:12:27 CEST 2010
HI,
Yes it is. Please see the last two lines....
Thanks,
TaeBum
2010/4/27 archygu <archygu at gmail.com>
> Hi, is this your full out put file? it seams that the error happen has
> not been mentioned.
>
>
> 2010-04-28
> ------------------------------
> archygu
> ------------------------------
> *发件人：* TAE BUM LEE
> *发送时间：* 2010-04-28 09:12:14
> *收件人：* pw_forum at pwscf.org
> *抄送：*
> *主题：* [Pw_forum] parallel version error in quad core Xeon
> Hi,
>
> Does anybody know the reason of following error? The same input is OK on
> SGI altix computer while my Intel xeon desktop generate error just after
> execution. Serial version is OK for both case. Which part should I check
> first? My system is Intel Xeon quad core with ubuntu 10.04. MPICH2 is
> configured with pwscf.
>
> Regards,
> TaeBum
>
> Program PWSCF v.4.1.3 starts ...
> Today is 27Apr2010 at 20: 4: 7
>
> Parallel version (MPI)
>
> Number of processors in use: 4
> R & G space division: proc/pool = 4
>
> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
>
> Current dimensions of program pwscf are:
> Max number of different atomic species (ntypx) = 10
> Max number of k-points (npk) = 40000
> Max angular momentum in pseudopotentials (lmaxx) = 3
> Waiting for input...
>
> Subspace diagonalization in iterative solution of the eigenvalue
> problem:
> a parallel distributed memory algorithm will be used,
> eigenstates matrixes will be distributed block like on
> ortho sub-group = 2* 2 procs
>
> warning: symmetry operation # 24 not allowed. fractional
> translation:
> 0.0001000 0.0001000 0.0000000 in crystal coordinates
>
> Planes per process (thick) : nr3 = 36 npp = 9 ncplane = 576
> Planes per process (smooth): nr3s= 25 npps= 7 ncplanes= 225
>
> Proc/ planes cols G planes cols G columns G
> Pool (dense grid) (smooth grid) (wavefct grid)
> 1 9 85 1957 7 41 699 14 146
> 2 9 85 1957 6 41 701 13 139
> 3 9 82 1954 6 40 690 14 144
> 4 9 85 1955 6 41 701 14 144
> tot 36 337 7823 25 163 2791 55 573
>
>
>
> bravais-lattice index = 4
> lattice parameter (a_0) = 6.1404 a.u.
> unit-cell volume = 321.0853 (a.u.)^3
> number of atoms/cell = 4
> number of atomic types = 2
> number of electrons = 36.00
> number of Kohn-Sham states= 22
> kinetic-energy cutoff = 16.0000 Ry
> charge density cutoff = 128.0000 Ry
> convergence threshold = 1.0E-08
> mixing beta = 0.7000
> number of iterations used = 8 plain mixing
> Exchange-correlation = SLA PW PBE PBE (1434)
>
> celldm(1)= 6.140400 celldm(2)= 0.000000 celldm(3)= 1.601400
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of a_0)
> a(1) = ( 1.000000 0.000000 0.000000 )
> a(2) = ( -0.500000 0.866025 0.000000 )
> a(3) = ( 0.000000 0.000000 1.601400 )
>
> reciprocal axes: (cart. coord. in units 2 pi/a_0)
> b(1) = ( 1.000000 0.577350 -0.000000 )
> b(2) = ( 0.000000 1.154701 0.000000 )
> b(3) = ( 0.000000 -0.000000 0.624454 )
>
>
> PseudoPot. # 1 for Zn read from file Zn.pbe-van.UPF
> Pseudo is Ultrasoft, Zval = 12.0
> Generated by new atomic code, or converted to UPF format
> Using radial grid of 869 points, 6 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> l(5) = 2
> l(6) = 2
> Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800
> 0.800
> 0.800 0.800
>
> PseudoPot. # 2 for O read from file O.pbe-van_ak.UPF
> Pseudo is Ultrasoft, Zval = 6.0
> Generated by new atomic code, or converted to UPF format
> Using radial grid of 737 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800
> 0.800
>
>
> atomic species valence mass pseudopotential
> Zn 12.00 65.41000 Zn( 1.00)
> O 6.00 16.00000 O ( 1.00)
>
> No symmetry!
>
> Cartesian axes
>
> site n. atom positions (a_0 units)
> 1 Zn tau( 1) = ( 0.0000000 0.5772925 0.0000000
> )
> 2 Zn tau( 2) = ( 0.4999500 0.2886463 0.8007000
> )
> 3 O tau( 3) = ( 0.0000000 0.5772925 0.6118949
> )
> 4 O tau( 4) = ( 0.4999500 0.2886463 1.3531830
> )
>
> number of k points= 36 gaussian broad. (Ry)= 0.0200 ngauss =
> 1
> cart. coord. in units 2pi/a_0
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
> k( 2) = ( 0.0000000 0.0000000 0.1561134), wk = 0.0625000
> k( 3) = ( 0.0000000 0.0000000 -0.3122268), wk = 0.0312500
> k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000
> k( 5) = ( 0.0000000 0.2886751 0.1561134), wk = 0.0625000
> k( 6) = ( 0.0000000 0.2886751 -0.3122268), wk = 0.0625000
> k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500
> k( 8) = ( 0.0000000 -0.5773503 0.1561134), wk = 0.0625000
> k( 9) = ( 0.0000000 -0.5773503 -0.3122268), wk = 0.0312500
> k( 10) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000
> k( 11) = ( 0.2500000 0.4330127 0.1561134), wk = 0.0625000
> k( 12) = ( 0.2500000 0.4330127 -0.3122268), wk = 0.0625000
> k( 13) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0625000
> k( 14) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000
> k( 15) = ( 0.0000000 -0.2886751 0.1561134), wk = 0.0625000
> k( 16) = ( -0.2500000 0.1443376 0.1561134), wk = 0.0625000
> k( 17) = ( 0.2500000 0.1443376 0.1561134), wk = 0.0625000
> k( 18) = ( -0.2500000 -0.1443376 0.1561134), wk = 0.0625000
> k( 19) = ( 0.2500000 -0.1443376 0.1561134), wk = 0.0625000
> k( 20) = ( -0.2500000 0.1443376 -0.3122268), wk = 0.0625000
> k( 21) = ( 0.2500000 0.1443376 -0.3122268), wk = 0.0625000
> k( 22) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0312500
> k( 23) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0312500
> k( 24) = ( 0.5000000 -0.2886751 0.1561134), wk = 0.0625000
> k( 25) = ( -0.5000000 -0.2886751 0.1561134), wk = 0.0625000
> k( 26) = ( 0.5000000 -0.2886751 -0.3122268), wk = 0.0312500
> k( 27) = ( -0.5000000 -0.2886751 -0.3122268), wk = 0.0312500
> k( 28) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0625000
> k( 29) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
> k( 30) = ( -0.2500000 -0.4330127 0.1561134), wk = 0.0625000
> k( 31) = ( -0.2500000 0.4330127 -0.1561134), wk = 0.0625000
> k( 32) = ( 0.2500000 -0.4330127 -0.1561134), wk = 0.0625000
> k( 33) = ( 0.5000000 0.0000000 0.1561134), wk = 0.0625000
> k( 34) = ( -0.5000000 0.0000000 0.1561134), wk = 0.0625000
> k( 35) = ( -0.2500000 0.4330127 0.3122268), wk = 0.0625000
> k( 36) = ( 0.5000000 0.0000000 -0.3122268), wk = 0.0625000
>
> G cutoff = 122.2485 ( 7823 G-vectors) FFT grid: ( 24, 24, 36)
> G cutoff = 61.1243 ( 2791 G-vectors) smooth grid: ( 15, 15, 25)
> rank 3 in job 37 Lynx_60167 caused collective abort of all ranks
> exit status of rank 3: killed by signal 9
>
>
> --
> ########################################
> TAE BUM LEE
> Dept. Chem. & Biochem
> Auburn Univ. AL. 36849
> TEL.: 334-844-6912
> e-mail: taebumlee at gmail.com
> ########################################
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
########################################
TAE BUM LEE
Dept. Chem. & Biochem
Auburn Univ. AL. 36849
TEL.: 334-844-6912
e-mail: taebumlee at gmail.com
########################################
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100427/8a3fb637/attachment.html>
More information about the users
mailing list