[Pw_forum] Diagnoses for two pw.x error messages
Steven Kirk
Steven.Kirk at hv.se
Thu Jun 15 16:19:14 CEST 2006
Hello,
I would be grateful if someone could diagnose the following error
messages. Both arise when running the very first calculation
(al.cg.band.in) in Example 01 from the test set supplied with Espresso 3.1.
In both cases, the system running the program is an Opteron (AMD64)
cluster, and the executable (pw.x) has been linked with the ACML and
internal FFTW libraries, and using PathScale C,C++,F90 and F77 compilers.
Case 1: pw.x compiled as a serial application - output is
Program PWSCF v.3.1 starts ...
Today is 15Jun2006 at 8:23:20
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
bravais-lattice index = 2
lattice parameter (a_0) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Al zval = 3.0 lmax= 1 lloc= 0
(in numerical form: 171 grid points, xmin = 0.00, dx = 0.0000)
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Al tau( 1) = ( 0.0000000 0.0000000
0.0000000 )
number of k points= 28
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0714286
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0714286
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0714286
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0714286
k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0714286
k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0714286
k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0714286
k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0714286
k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0714286
k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0714286
k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0714286
k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0714286
k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0714286
k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0714286
k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0714286
k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0714286
k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0714286
k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0714286
k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0714286
k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0714286
k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0714286
k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0714286
k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0714286
k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0714286
k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0714286
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
nbndx = 8 nbnd = 8 natomwfc = 9 npwx = 113
nelec = 3.00 nkb = 4 ngl = 31
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cfft3d : error # 1
no scalar fft driver specified
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Case 2: pw.x executable compiled and linked with installed HP MPI libraries.
The run does not get as far this time, but fails with:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from data_structure : error # 1
number of sticks 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
A previous post on the mailing list leads me to think these two crashes
might be related, somewhere in the FFTs. Can anyone help diagnose the
problem(s) ?
Many thanks in advance,
Steve Kirk
--
Dr. Steven R. Kirk <Steven.Kirk at hv.se, S.R.Kirk at physics.org>
Dept. of Technology, Mathematics & Computer Science (P)+46 520 223215
University West (F)+46 520 223299
P.O. Box 957 Trollhattan 461 29 SWEDEN http://taconet.webhop.org
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