The ABINIT Users Mailing List ( CLOSED )

[Michel Côté <michel.cote@umontreal.ca>]

Dear Hanan,

The message:

forrtl: severe (168):...

In your log file indicates that the processor does know understand the
instruction. You mush have used a precompile version of the code that can be
found on the web page. These are optimized for certain processor, and my
guess is that the latest Linux abinis is compile for Pentium 4 and not for
Pentium 3.

You can compile abinit for this processor if you want.

Michel



Le 19/03/06 04:11, « ha sa » <ha_sadi@yahoo.com> a écrit :

> Dear abinit users,
>   
>       I tried to run a simple slab calculation on two different pcs, the
> calculations went well on a Pentium 4 ,768 DDRAM pc ,but when I tried 
> exactly
> the same run on Pentium 3 ,256 DDRAM pc,I got the error in the attached log
> file,attached also is my input file.
>   
>       I also tried to run a very simple tutorial input file on the Pentium 3
> pc, and I
>   
> got the same error in the log file.
>   
>       I use the same abinit sequential version on both pcs ,ver.(4.6.2).
>   
>       Is the problem related to the used pc or to the abinit version, or
> something else?
>   
>  
>   
> Thank you so much for any help.
>   
> Hanan
> 
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>   ABINIT 
>   
>   Give name for formatted input file:
> t46.in
>   Give name for formatted output file:
> t46.out
>   Give root name for generic input files:
> t4xi
>   Give root name for generic output files:
> t4xo
>   Give root name for generic temporary files:
> t4x
> 
>  isfile : WARNING -
>   Finds that output file t46.out
>  already exists.
>  new name assigned:t46.outA
> 
> 
>  isfile : WARNING -
>   Finds that output file t46.outA
>  already exists.
>  new name assigned:t46.outB
> 
> 
>  Version 4.6.2  of ABINIT
>  (sequential version, prepared for a P6/Linux computer)
> 
>  Copyright (C) 1998-2005 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.html for suggested
>  acknowledgments of the ABINIT effort.
>  For more information, see http://www.abinit.org .
> 
>  Starting date : Sat 18 Mar 2006.
>   
> - input  file    -> t46.in
> - output file    -> t46.outB
> - root for input  files -> t4xi
> - root for output files -> t4xo
> 
>  instrng :    53 lines of input have been read
> 
>  iofn2 : Please give name of formatted atomic psp file
>  iofn2 : for atom type   1 , psp file is /root/.gnome-desktop/relaxation
> calculations/77ir.hgh.txt
>   read the values zionpsp=  9.0 , pspcod=   3 , lmax=   2
> 
>  iofn2 : deduce mpsang  =   3, n1xccc  =   0.
> 
>  invars1m : enter jdtset=     0
>  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
>  symspgr : spgroup= 123  P4/m m m   (=D4h^1)
>  getkgrid : length of smallest supercell vector (bohr)=    8.748000E+01
>        Simple Lattice Grid
>  symkpt : found identity, with number  1
>  invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
>  invars1: With nkpt_me=   42 and mkmem  =    42, ground state wf handled in
> core.
>  invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
>  invars1: With nkpt_me=   42 and mkqmem =    42, ground state wf handled in
> core.
>  invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
>  invars1: With nkpt_me=   42 and mk1mem =    42, ground state wf handled in
> core.
> 
>  Symmetries : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
>  invars2: take the default value of fband=  5.00000000E-01
>  getkgrid : length of smallest supercell vector (bohr)=    8.748000E+01
>        Simple Lattice Grid
>  symkpt : found identity, with number  1
> 
>  inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 
> 1
> 1 1
>  chkneu : initialized the occupation numbers for occopt=    4
>     spin-unpolarized case :
>   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
>   2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  1.00  0.00
>   0.00  0.00
>  For input ecut=  3.000000E+01 best grid ngfft=      27      27     216
>        max ecut=  3.008567E+01
>  getng: value of mgfft=     216 and nfft=      157464
>  getng: values of ngfft(4),ngfft(5),ngfft(6)      27      27     216
>  invars2m apres getng
>  getmpw: optimal value of mpw=    9160
>  For input ecut=  9.668510E+00 best grid ngfft=      16      16     125
>        max ecut=  9.915065E+00
>  getng: value of mgfft=     125 and nfft=       32000
>  getng: values of ngfft(4),ngfft(5),ngfft(6)      17      17     125
>  getmpw: optimal value of mpw=     189
> forrtl: severe (168): Program Exception - illegal instruction
> Image              PC        Routine            Line        Source
> abinis             08C0DE6C  Unknown               Unknown  Unknown
> abinis             0875C222  Unknown               Unknown  Unknown
> abinis             08052F28  Unknown               Unknown  Unknown
> abinis             08048268  Unknown               Unknown  Unknown
> abinis             08E89F1C  Unknown               Unknown  Unknown
> abinis             08048121  Unknown               Unknown  Unknown
> 
> 
> # Crystalline iridium : computation of the total energy
> #
> # Determination of the surface energy of iridium  :
> # Relaxation
> 
> #Definition of the unit cell
> acell  3*7.29  # Lattice parameters of bulk iridium
> 
> rprim  0.5 -0.5  0.0    #unit cell consists of 5 Ir layers and 7 vacuum 
> layers
>        0.5  0.5  0.0    #each contributes with 0.5acell
>        0.0  0.0  6.0
> iprcel 45
> 
> #Definition of occupation numbers
> occopt 4
> tsmear 0.02
> 
> #Definition of the k-point grid
> kptopt 1          # Option for the automatic generation of k points, taking
>                   # into account the symmetry
> ngkpt  12 12 1  
> nshiftk 2
> shiftk  0.5 0.0 0.0
>         0.0 0.5 0.0
> 
> #Definition of the atom types
> ntypat 1          # There is only one type of atom
> znucl 77          # The keyword "znucl" refers to the atomic number of the
>                   # possible type(s) of atom. The pseudopotential(s)
>                   # mentioned in the "files" file must correspond
>                   # to the type(s) of atom. Here, the only type is Aluminum
>                  
> 
> #Definition of the atoms
> natom 5           # 5 atoms per cell: 5 aluminum layers and seven vacuum
> typat 5*1         # These atoms are of type 1, that is, iridium
> xcart            
>      2*0 0
>      0 2*3.845 
>      2*0 7.29
>      0 3.645 10.935
>      2*0 14.58
>  
> #Exchange-correlation functional
> ixc 1           # LDA hgh
> 
> #Definition of the planewave basis set
> ecut  30.0         # Maximal kinetic energy cut-off, in Hartree
> 
> #Definition of the SCF procedure
> iscf 3
> nstep 100          # Maximal number of SCF cycles
> toldff 5.0d-6    
> 


-- 
***************************************************************
  Michel Cote                          tel: +1 (514) 343-5628
  Professeur agrégé                   fax: +1 (514) 343-2071
  Département de physique
  Université de Montréal
  C.P. 6128, succ. Centre-ville
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca
  Canada                   www.phys.umontreal.ca/~michel_cote
***************************************************************