The ABINIT Users Mailing List ( CLOSED )

["Sergei Lisenkov" <proffess@yandex.ru>]

Dear ABINIT users,

I compiled parallel ABINIT 4.2.3 on HP machine and ran the example t21.in. I 
got the strange error:

  ABINIT 
  
  Give name for formatted input file: 
t21.in
  Give name for formatted output file:
t2x.out
  Give root name for generic input files:
t2xi
  Give root name for generic output files:
t2xo
  Give root name for generic temporary files:
t2x
-P-0007  leave_test : synchronization done...
-P-0027  leave_test : synchronization done...
-P-0039  leave_test : synchronization done...
-P-0034  leave_test : synchronization done...
-P-0035  leave_test : synchronization done...
-P-0036  leave_test : synchronization done...
-P-0002  leave_test : synchronization done...
-P-0037  leave_test : synchronization done...
-P-0030  leave_test : synchronization done...
-P-0004  leave_test : synchronization done...
-P-0017  leave_test : synchronization done...
-P-0038  leave_test : synchronization done...
-P-0000  leave_test : synchronization done...
-P-0008  leave_test : synchronization done...
-P-0033  leave_test : synchronization done...
-P-0025  leave_test : synchronization done...
-P-0032  leave_test : synchronization done...
-P-0015  leave_test : synchronization done...
-P-0003  leave_test : synchronization done...
-P-0010  leave_test : synchronization done...
-P-0018  leave_test : synchronization done...
-P-0001  leave_test : synchronization done...
-P-0021  leave_test : synchronization done...
-P-0022  leave_test : synchronization done...
-P-0023  leave_test : synchronization done...
-P-0006  leave_test : synchronization done...
-P-0024  leave_test : synchronization done...
-P-0020  leave_test : synchronization done...
-P-0016  leave_test : synchronization done...
-P-0012  leave_test : synchronization done...
-P-0013  leave_test : synchronization done...
-P-0009  leave_test : synchronization done...
-P-0005  leave_test : synchronization done...
-P-0028  leave_test : synchronization done...
-P-0014  leave_test : synchronization done...
-P-0026  leave_test : synchronization done...
-P-0029  leave_test : synchronization done...
-P-0011  leave_test : synchronization done...
-P-0019  leave_test : synchronization done...
-P-0031  leave_test : synchronization done...

 Version 4.2.3  of ABINIT 
 (MPI version, prepared for a hp computer) 

 Copyright (C) 1998-2003 ABINIT group . 
 ABINIT comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

 ABINIT is a project of the Universite Catholique de Louvain,
 Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
 Please read ~ABINIT/Infos/acknowledgments.htm for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

 Starting date : Wed 14 Jan 2004.
  
- input  file    -> t21.in
- output file    -> t2x.out
- root for input  files -> t2xi
- root for output files -> t2xo

 instrng :    64 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is ../Psps_for_tests/01h.pspgth
  read the values zionpsp=  1.0 , pspcod=   2 , lmax=   0

 iofn2 : deduce mpsang  =   1, n1xccc  =   0.
-P-0000  leave_test : synchronization done...

 invars1m : enter jdtset=     1
 ingeo : takes atomic coordinates from input array xcart

 symanal : COMMENT -
  The Bravais lattice determined only from the primitive
  vectors, bravais(1)=  7, is more symmetric
  than the real one, iholohedry=  4, obtained by taking into
  account the atomic positions.
 symspgr : the symmetry operation no.   1 is the identity
 symplanes : the symmetry operation no.   2 is a mirror plane
 symplanes : the symmetry operation no.   3 is a mirror plane
 symaxes : the symmetry operation no.   4 is a 2-axis 
 symplanes : the symmetry operation no.   5 is a mirror plane
 symaxes : the symmetry operation no.   6 is a 4-axis 
 symaxes : the symmetry operation no.   7 is a 4-axis 
 symplanes : the symmetry operation no.   8 is a mirror plane
 symspgr : spgroup=  99  P4 m m   (=C4v^1)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 2

 distrb: WARNING -
  nproc=  40 >= nkpt=   1* nsppol=   1
  The number of processors is larger than nkpt. This is a waste.
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf handled in 
core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf handled in 
core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf handled in 
core.

 invars1m : enter jdtset=     2
 ingeo : takes atomic coordinates from input array xcart
 symspgr : the symmetry operation no.   1 is the identity
 symspgr : the symmetry operation no.   2 is an inversion
 symaxes : the symmetry operation no.   3 is a 2-axis 
 symplanes : the symmetry operation no.   4 is a mirror plane
 symaxes : the symmetry operation no.   5 is a 2-axis 
 symplanes : the symmetry operation no.   6 is a mirror plane
 symaxes : the symmetry operation no.   7 is a 2-axis 
 symplanes : the symmetry operation no.   8 is a mirror plane
 symplanes : the symmetry operation no.   9 is a mirror plane
 symaxes : the symmetry operation no.  10 is a tertiary 2-axis 
 symspgr : the symmetry operation no.  11 is a -4 axis 
 symaxes : the symmetry operation no.  12 is a 4-axis 
 symplanes : the symmetry operation no.  13 is a mirror plane
 symaxes : the symmetry operation no.  14 is a tertiary 2-axis 
 symspgr : the symmetry operation no.  15 is a -4 axis 
 symaxes : the symmetry operation no.  16 is a 4-axis 
 symaxes : the symmetry operation no.  17 is a 3-axis 
 symspgr : the symmetry operation no.  18 is a -3 axis 
 symaxes : the symmetry operation no.  19 is a 3-axis 
 symspgr : the symmetry operation no.  20 is a -3 axis 
 symaxes : the symmetry operation no.  21 is a 3-axis 
 symspgr : the symmetry operation no.  22 is a -3 axis 
 symaxes : the symmetry operation no.  23 is a 3-axis 
 symspgr : the symmetry operation no.  24 is a -3 axis 
 symplanes : the symmetry operation no.  25 is a mirror plane
 symaxes : the symmetry operation no.  26 is a tertiary 2-axis 
 symspgr : the symmetry operation no.  27 is a -4 axis 
 symaxes : the symmetry operation no.  28 is a 4-axis 
 symspgr : the symmetry operation no.  29 is a -4 axis 
 symaxes : the symmetry operation no.  30 is a 4-axis 
 symplanes : the symmetry operation no.  31 is a mirror plane
 symaxes : the symmetry operation no.  32 is a tertiary 2-axis 
 symaxes : the symmetry operation no.  33 is a 3-axis 
 symspgr : the symmetry operation no.  34 is a -3 axis 
 symaxes : the symmetry operation no.  35 is a 3-axis 
 symspgr : the symmetry operation no.  36 is a -3 axis 
 symaxes : the symmetry operation no.  37 is a 3-axis 
 symspgr : the symmetry operation no.  38 is a -3 axis 
 symaxes : the symmetry operation no.  39 is a 3-axis 
 symspgr : the symmetry operation no.  40 is a -3 axis 
 symplanes : the symmetry operation no.  41 is a mirror plane
 symaxes : the symmetry operation no.  42 is a tertiary 2-axis 
 symplanes : the symmetry operation no.  43 is a mirror plane
 symaxes : the symmetry operation no.  44 is a tertiary 2-axis 
 symspgr : the symmetry operation no.  45 is a -4 axis 
 symaxes : the symmetry operation no.  46 is a 4-axis 
 symspgr : the symmetry operation no.  47 is a -4 axis 
 symaxes : the symmetry operation no.  48 is a 4-axis 
 symspgr : spgroup= 221  Pm -3 m   (=Oh^1)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 2

 distrb: WARNING -
  nproc=  40 >= nkpt=   1* nsppol=   2
  The number of processors is larger than nkpt. This is a waste.
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf handled in 
core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf handled in 
core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf handled in 
core.

 DATASET    1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 2
 chkneu : initialized the occupation numbers for occopt=    1
    spin-unpolarized case :
  2.00
 For input ecut=  1.000000E+01 best grid ngfft=      30      30      30
       max ecut=  1.110330E+01
 getng: value of mgfft=      30 and nfft=       27000
 getng: values of ngfft(4),ngfft(5),ngfft(6)      31      31      30
 getmpw: optimal value of mpw=     752

 getdim_nloc : COMMENT -
  Despite there is only a local part to pseudopotential(s),
  lmnmax and lnmax are set to 1.

 iofn2 : deduce lmnmax  =   1, lnmax  =   1,
                lmnmaxso=   1, lnmaxso=   1.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  1.
   intxc =         0  ionmov =         3    iscf =         5     ixc =        
 1
  lmnmax =         1   lnmax =         1   mband =         1  mffmem =        
 1
P  mgfft =        30   mkmem =         1 mpssoang=         1     mpw =       
752
  mqgrid =      1201   natom =         2    nfft =     27000    nkpt =        
 1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =        
 1
    nsym =         8  n1xccc =         0  ntypat =         1  occopt =        
 1
================================================================================
P This job should need less than                       5.942 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      0.013 Mbytes ; DEN or POT disk file :      0.208 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      2.0619 MBytes.
-P-0000  leave_test : synchronization done...
 memana : allocated an array of      2.062 Mbytes, for testing purposes.
 memana : allocated       5.942 Mbytes, for testing purposes.
 The job will continue.

 DATASET    2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 2
 invars2: reading occ(nband*nkpt*nsppol) explicitly
 For input ecut=  1.000000E+01 best grid ngfft=      30      30      30
       max ecut=  1.110330E+01
 getng: value of mgfft=      30 and nfft=       27000
 getng: values of ngfft(4),ngfft(5),ngfft(6)      31      31      30
 getmpw: optimal value of mpw=     752

 getdim_nloc : COMMENT -
  Despite there is only a local part to pseudopotential(s),
  lmnmax and lnmax are set to 1.

 iofn2 : deduce lmnmax  =   1, lnmax  =   1,
                lmnmaxso=   1, lnmaxso=   1.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  2.
   intxc =         0  ionmov =         0    iscf =         5     ixc =        
 1
  lmnmax =         1   lnmax =         1   mband =         1  mffmem =        
 1
P  mgfft =        30   mkmem =         1 mpssoang=         1     mpw =       
752
  mqgrid =      1201   natom =         1    nfft =     27000    nkpt =        
 1
  nloalg =         4  nspden =         2 nspinor =         1  nsppol =        
 2
    nsym =        48  n1xccc =         0  ntypat =         1  occopt =        
 2
================================================================================
P This job should need less than                       8.623 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      0.025 Mbytes ; DEN or POT disk file :      0.414 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      4.1219 MBytes.
-P-0000  leave_test : synchronization done...
 memana : allocated an array of      4.122 Mbytes, for testing purposes.
 memana : allocated       8.623 Mbytes, for testing purposes.
 The job will continue.
 -outvars: echo values of preprocessed input variables --------
     acell    1.0000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
       amu    1.00794000E+00
    diemac    1.00000000E+00
    diemix    5.00000000E-01
      ecut    1.00000000E+01 Hartree
    ionmov1        3
    ionmov2        0
    istwfk      2
    jdtset      1    2
P    mkmem         1
     natom1        2
     natom2        1
     nband1     1
     nband2     1    1
    ndtset         2
     ngfft        30      30      30
      nkpt         1
    nspden1        1
    nspden2        2
    nsppol1        1
    nsppol2        2
     nstep        10
      nsym1        8
      nsym2       48
     ntime1       10
     ntime2        5
    ntypat         1
       occ1   2.000000
       occ2   1.000000
              0.000000
    occopt1        1
    occopt2        2
   spgroup1       99
   spgroup2      221
    spinat2   0.00000000E+00  0.00000000E+00  1.00000000E+00
    symafm1     1    1    1    1    1    1    1    1
    symafm2     1    1    1    1    1    1    1    1    1    1
                1    1    1    1    1    1    1    1    1    1
                1    1    1    1    1    1    1    1    1    1
                1    1    1    1    1    1    1    1    1    1
                1    1    1    1    1    1    1    1
    symrel1   1  0  0   0  1  0   0  0  1       1  0  0   0 -1  0   0  0  1 
              1  0  0   0  1  0   0  0 -1       1  0  0   0 -1  0   0  0 -1 
              1  0  0   0  0  1   0  1  0       1  0  0   0  0 -1   0  1  0 
              1  0  0   0  0  1   0 -1  0       1  0  0   0  0 -1   0 -1  0 
    symrel2   1  0  0   0  1  0   0  0  1      -1  0  0   0 -1  0   0  0 -1 
             -1  0  0   0  1  0   0  0 -1       1  0  0   0 -1  0   0  0  1 
             -1  0  0   0 -1  0   0  0  1       1  0  0   0  1  0   0  0 -1 
              1  0  0   0 -1  0   0  0 -1      -1  0  0   0  1  0   0  0  1 
              0  1  0   1  0  0   0  0  1       0 -1  0  -1  0  0   0  0 -1 
              0 -1  0   1  0  0   0  0 -1       0  1  0  -1  0  0   0  0  1 
              0 -1  0  -1  0  0   0  0  1       0  1  0   1  0  0   0  0 -1 
              0  1  0  -1  0  0   0  0 -1       0 -1  0   1  0  0   0  0  1 
              0  0  1   1  0  0   0  1  0       0  0 -1  -1  0  0   0 -1  0 
              0  0 -1   1  0  0   0 -1  0       0  0  1  -1  0  0   0  1  0 
              0  0 -1  -1  0  0   0  1  0       0  0  1   1  0  0   0 -1  0 
              0  0  1  -1  0  0   0 -1  0       0  0 -1   1  0  0   0  1  0 
              1  0  0   0  0  1   0  1  0      -1  0  0   0  0 -1   0 -1  0 
             -1  0  0   0  0  1   0 -1  0       1  0  0   0  0 -1   0  1  0 
             -1  0  0   0  0 -1   0  1  0       1  0  0   0  0  1   0 -1  0 
              1  0  0   0  0 -1   0 -1  0      -1  0  0   0  0  1   0  1  0 
              0  1  0   0  0  1   1  0  0       0 -1  0   0  0 -1  -1  0  0 
              0 -1  0   0  0  1  -1  0  0       0  1  0   0  0 -1   1  0  0 
              0 -1  0   0  0 -1   1  0  0       0  1  0   0  0  1  -1  0  0 
              0  1  0   0  0 -1  -1  0  0       0 -1  0   0  0  1   1  0  0 
              0  0  1   0  1  0   1  0  0       0  0 -1   0 -1  0  -1  0  0 
              0  0 -1   0  1  0  -1  0  0       0  0  1   0 -1  0   1  0  0 
              0  0 -1   0 -1  0   1  0  0       0  0  1   0  1  0  -1  0  0 
              0  0  1   0 -1  0  -1  0  0       0  0 -1   0  1  0   1  0  0 
     tnons1   0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
     tnons2   0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
              0.0000000  0.0000000  0.0000000     0.0000000  0.0000000  
0.0000000
    toldfe1   0.00000000E+00 Hartree
    toldfe2   1.00000000E-06 Hartree
    toldff1   5.00000000E-05
    toldff2   0.00000000E+00
    tolmxf1   5.00000000E-04
    tolmxf2   5.00000000E-05
     typat1   1  1
     typat2   1
       vel1   0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              4.9757537842E+00  3.9308853128-236  6.0717764790-181
    xangst1  -3.7042404581E-01  0.0000000000E+00  0.0000000000E+00
              0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
    xangst2   0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
     xcart1  -7.0000000000E-01  0.0000000000E+00  0.0000000000E+00
              0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
     xcart2   0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
      xred1  -7.0000000000E-02  0.0000000000E+00  0.0000000000E+00
              4.9757537842E+00  3.9308871875-236  6.0717810755-181
      xred2   0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
     znucl      1.00000

================================================================================
-P-0000  leave_test : synchronization done...

 chkinp: machine precision is   2.2204460492503130E-16

 chkinp: Checking input parameters for consistency, jdtset= 1.

 chkint: ERROR -
  The value of the input variable iatsph is*****, while it must be
  smaller or equal to   2.
  Action : you should change the input variable iatsph.

 chkinp: Checking input parameters for consistency, jdtset= 2.
-P-0000
-P-0000  leave_new : decision taken to exit ...

On PC Linux cluster I have no this error. Does it mean that it is machine 
error?

Thanks,
Sergey