Hi,<br><br>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. <br>
<br>Regards,<br>TaeBum<br><br> Program PWSCF v.4.1.3 starts ...<br> Today is 27Apr2010 at 20: 4: 7 <br><br> Parallel version (MPI)<br><br> Number of processors in use: 4<br> R & G space division: proc/pool = 4<br>
<br> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<br><br> Current dimensions of program pwscf are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br> Waiting for input...<br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a parallel distributed memory algorithm will be used,<br>
eigenstates matrixes will be distributed block like on<br> ortho sub-group = 2* 2 procs<br><br> warning: symmetry operation # 24 not allowed. fractional translation:<br> 0.0001000 0.0001000 0.0000000 in crystal coordinates<br>
<br> Planes per process (thick) : nr3 = 36 npp = 9 ncplane = 576<br> Planes per process (smooth): nr3s= 25 npps= 7 ncplanes= 225<br><br> Proc/ planes cols G planes cols G columns G<br> Pool (dense grid) (smooth grid) (wavefct grid)<br>
1 9 85 1957 7 41 699 14 146<br> 2 9 85 1957 6 41 701 13 139<br> 3 9 82 1954 6 40 690 14 144<br> 4 9 85 1955 6 41 701 14 144<br>
tot 36 337 7823 25 163 2791 55 573<br><br><br><br> bravais-lattice index = 4<br> lattice parameter (a_0) = 6.1404 a.u.<br> unit-cell volume = 321.0853 (a.u.)^3<br>
number of atoms/cell = 4<br> number of atomic types = 2<br> number of electrons = 36.00<br> number of Kohn-Sham states= 22<br> kinetic-energy cutoff = 16.0000 Ry<br>
charge density cutoff = 128.0000 Ry<br> convergence threshold = 1.0E-08<br> mixing beta = 0.7000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA PW PBE PBE (1434)<br>
<br> celldm(1)= 6.140400 celldm(2)= 0.000000 celldm(3)= 1.601400<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of a_0)<br> a(1) = ( 1.000000 0.000000 0.000000 ) <br>
a(2) = ( -0.500000 0.866025 0.000000 ) <br> a(3) = ( 0.000000 0.000000 1.601400 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/a_0)<br> b(1) = ( 1.000000 0.577350 -0.000000 ) <br>
b(2) = ( 0.000000 1.154701 0.000000 ) <br> b(3) = ( 0.000000 -0.000000 0.624454 ) <br><br><br> PseudoPot. # 1 for Zn read from file Zn.pbe-van.UPF<br> Pseudo is Ultrasoft, Zval = 12.0<br>
Generated by new atomic code, or converted to UPF format<br> Using radial grid of 869 points, 6 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br>
l(4) = 1<br> l(5) = 2<br> l(6) = 2<br> Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800<br> 0.800 0.800<br>
<br> PseudoPot. # 2 for O read from file O.pbe-van_ak.UPF<br> Pseudo is Ultrasoft, Zval = 6.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 737 points, 4 beta functions with: <br>
l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800<br><br><br> atomic species valence mass pseudopotential<br>
Zn 12.00 65.41000 Zn( 1.00)<br> O 6.00 16.00000 O ( 1.00)<br><br> No symmetry!<br><br> Cartesian axes<br><br> site n. atom positions (a_0 units)<br>
1 Zn tau( 1) = ( 0.0000000 0.5772925 0.0000000 )<br> 2 Zn tau( 2) = ( 0.4999500 0.2886463 0.8007000 )<br> 3 O tau( 3) = ( 0.0000000 0.5772925 0.6118949 )<br>
4 O tau( 4) = ( 0.4999500 0.2886463 1.3531830 )<br><br> number of k points= 36 gaussian broad. (Ry)= 0.0200 ngauss = 1<br> cart. coord. in units 2pi/a_0<br>
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500<br> k( 2) = ( 0.0000000 0.0000000 0.1561134), wk = 0.0625000<br> k( 3) = ( 0.0000000 0.0000000 -0.3122268), wk = 0.0312500<br>
k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000<br> k( 5) = ( 0.0000000 0.2886751 0.1561134), wk = 0.0625000<br> k( 6) = ( 0.0000000 0.2886751 -0.3122268), wk = 0.0625000<br>
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500<br> k( 8) = ( 0.0000000 -0.5773503 0.1561134), wk = 0.0625000<br> k( 9) = ( 0.0000000 -0.5773503 -0.3122268), wk = 0.0312500<br>
k( 10) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000<br> k( 11) = ( 0.2500000 0.4330127 0.1561134), wk = 0.0625000<br> k( 12) = ( 0.2500000 0.4330127 -0.3122268), wk = 0.0625000<br>
k( 13) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0625000<br> k( 14) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000<br> k( 15) = ( 0.0000000 -0.2886751 0.1561134), wk = 0.0625000<br>
k( 16) = ( -0.2500000 0.1443376 0.1561134), wk = 0.0625000<br> k( 17) = ( 0.2500000 0.1443376 0.1561134), wk = 0.0625000<br> k( 18) = ( -0.2500000 -0.1443376 0.1561134), wk = 0.0625000<br>
k( 19) = ( 0.2500000 -0.1443376 0.1561134), wk = 0.0625000<br> k( 20) = ( -0.2500000 0.1443376 -0.3122268), wk = 0.0625000<br> k( 21) = ( 0.2500000 0.1443376 -0.3122268), wk = 0.0625000<br>
k( 22) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0312500<br> k( 23) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0312500<br> k( 24) = ( 0.5000000 -0.2886751 0.1561134), wk = 0.0625000<br>
k( 25) = ( -0.5000000 -0.2886751 0.1561134), wk = 0.0625000<br> k( 26) = ( 0.5000000 -0.2886751 -0.3122268), wk = 0.0312500<br> k( 27) = ( -0.5000000 -0.2886751 -0.3122268), wk = 0.0312500<br>
k( 28) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0625000<br> k( 29) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000<br> k( 30) = ( -0.2500000 -0.4330127 0.1561134), wk = 0.0625000<br>
k( 31) = ( -0.2500000 0.4330127 -0.1561134), wk = 0.0625000<br> k( 32) = ( 0.2500000 -0.4330127 -0.1561134), wk = 0.0625000<br> k( 33) = ( 0.5000000 0.0000000 0.1561134), wk = 0.0625000<br>
k( 34) = ( -0.5000000 0.0000000 0.1561134), wk = 0.0625000<br> k( 35) = ( -0.2500000 0.4330127 0.3122268), wk = 0.0625000<br> k( 36) = ( 0.5000000 0.0000000 -0.3122268), wk = 0.0625000<br>
<br> G cutoff = 122.2485 ( 7823 G-vectors) FFT grid: ( 24, 24, 36)<br> G cutoff = 61.1243 ( 2791 G-vectors) smooth grid: ( 15, 15, 25)<br>rank 3 in job 37 Lynx_60167 caused collective abort of all ranks<br>
exit status of rank 3: killed by signal 9 <br><br clear="all"><br>-- <br>########################################<br>TAE BUM LEE<br>Dept. Chem. & Biochem<br>Auburn Univ. AL. 36849<br>TEL.: 334-844-6912<br>e-mail: <a href="mailto:taebumlee@gmail.com">taebumlee@gmail.com</a><br>
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