[Pw_forum] parallel version error in quad core Xeon
archygu
archygu at gmail.com
Wed Apr 28 03:31:07 CEST 2010
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
########################################
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