The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello,

Your input is strange to begin with, but I think it's a (small) genuine 
bug: the number of atoms is different for the two datasets. Are you sure 
these two should be run together? It looks as though the iatsph array is 
allocated with natom1 (=2) and for dataset 2 this contains a garbage 
number in position 2, since natom2 = 1. For Linux I presume the garbage 
value is acceptable for the test (ex 0) but it doesn't have more 
meaning... If it isn't actually used for the run, it won't affect the 
result, but it's strange anyway: normally the datasets are well 
separated...

In normal functioning, by default, iatsph(:) = (1,...natom) so
iatsph1 = (1,2)  natsph1 = 2
iatsph2 = (1)    natsph2 = 1

Boh?
Send me your input+log and I'll try it.

Matthieu

On Wed, 14 Jan 2004, Sergei Lisenkov wrote:

> 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
> 

-- 
===================================================================
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Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52