[Pw_forum] compile on ia64-hp-hpux11.23
hgm20090101
hgm20090101 at 163.com
Sun Sep 26 11:10:04 CEST 2010
Dear all,
If the espresso has been compiled success on the below system, please tell me some hints on how to compile it. The pw.x that I compiled cannot perform output correctly. For example, when runing example01, though it indicates " Writing output data file silicon.save", only the charge file has been written, and ended abnormal by " MPI Application rank 0 killed before MPI_Finalize() with signal 11".
I also encounter problem in iotk. For example, when running test.x in iotk/ , it cannot run normally which ends with " Memory fault(coredump)".
====The system is =========
hp unix
ia64-hp-hpux11.23
mlib for lapack and blas
mpif90 for mpi
=================
Your faithfully,
g. m. he
--------run on Si of example01 ---------
Program PWSCF v.4.1.3 starts ...
Today is 26Sep2010 at 16:58: 0
Parallel version (MPI)
Number of processors in use: 1
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:
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 20 253 2733 20 253 2733 85 531
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.200000 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 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4)
NL pseudopotentials 0.04 Mb ( 350, 8)
Each V/rho on FFT grid 0.12 Mb ( 8000)
Each G-vector array 0.02 Mb ( 2733)
G-vector shells 0.00 Mb ( 65)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.09 Mb ( 350, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.98 Mb ( 8000, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.15 secs
per-process dynamical memory: 2.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.75E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.46 secs
total energy = -15.84097415 Ry
Harris-Foulkes estimate = -15.86197052 Ry
estimated scf accuracy < 0.06141563 Ry
iteration # 2 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.60 secs
total energy = -15.84406636 Ry
Harris-Foulkes estimate = -15.84437081 Ry
estimated scf accuracy < 0.00214295 Ry
iteration # 3 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.77 secs
total energy = -15.84451020 Ry
Harris-Foulkes estimate = -15.84454237 Ry
estimated scf accuracy < 0.00007086 Ry
iteration # 4 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.86E-07, avg # of iterations = 2.1
total cpu time spent up to now is 0.96 secs
total energy = -15.84452620 Ry
Harris-Foulkes estimate = -15.84452929 Ry
estimated scf accuracy < 0.00000682 Ry
iteration # 5 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.14 secs
total energy = -15.84452724 Ry
Harris-Foulkes estimate = -15.84452726 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.18E-10, avg # of iterations = 2.7
total cpu time spent up to now is 1.34 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev):
-5.6039 4.6467 5.9568 5.9568
k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev):
-5.0584 3.0175 4.9012 4.9909
k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev):
-4.5395 1.5909 3.8905 5.4636
k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
-3.5491 0.3750 2.8565 4.2745
k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev):
-4.0849 0.2304 5.1432 5.1432
k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
-3.3347 -0.5842 3.9340 4.6556
! total energy = -15.84452726 Ry
Harris-Foulkes estimate = -15.84452726 Ry
estimated scf accuracy < 8.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.79352695 Ry
hartree contribution = 1.07664132 Ry
xc contribution = -4.81493686 Ry
ewald contribution = -16.89975867 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -10.23
-0.00006958 0.00000000 -0.00000000 -10.23 0.00 -0.00
-0.00000000 -0.00006958 -0.00000000 -0.00 -10.23 -0.00
-0.00000000 -0.00000000 -0.00006958 -0.00 -0.00 -10.23
Writing output data file silicon.save
MPI Application rank 0 killed before MPI_Finalize() with signal 11
-----------------end of run on Si in example01--------------------------
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