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 > ------------------------------ > *????* TAE BUM LEE > *?????* 2010-04-28 09:12:14 > *????* pw_forum at pwscf.org > *???* > *???* [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://www.democritos.it/pipermail/pw_forum/attachments/20100427/8a3fb637/attachment-0001.htm