The ABINIT Users Mailing List ( CLOSED )

[james raynolds <jamesraynolds@yahoo.com>]

Matthieu,

Are there sequential Mac binaries available?

Sincerely,
Jim Raynolds

--- Matthieu Verstraete <mjv500@york.ac.uk> wrote:

> 
> Hello all,
> 
> with the latest 5.1.3 abinip version on our cluster
> of mac G5 machines 
> running mac OSX, I get an error during the first
> cycle. I suspect it's 
> when the mother node passes the wavefunctions to the
> others. The error can 
> show up as
> 
> 1) an error message claiming the code wasn't able to
> allocate (roughly) 
> 600 Mb (it should be able to)
> 
> 2) an MPI error claiming it tried to pass a 600 Mb
> message, larger than 
> the maximum mpi message size.
> 
> 3) an MPI p4 error:
> p1_21744:  p4_error: net_recv read:  probable EOF on
> socket: 1
> 
> I think the crash is in vtorho, and that is also
> where the calls to 
> mpi_recv are for the wfk etc...
> 
> With version 4.5.2, no error occurs. Someone has
> been playing around with 
> the mpi calls! Naughty. And can anyone fix them?
> 
> My input is concatenated below (for Masayoshi :) but
> it's a huge job.
> You need the GGA TM pseudopotentials for Ag and Pd.
> 
> Has anyone else had this? It could be platform
> specific, or a memory/size 
> thing.
> 
> Matthieu
> 
> PS: thanks to the Paris guys who coded iscf 7. It's
> a revolution (we need 
> a few more revolutions like that).
> 
> -- 
>
================================================================
> Dr. Matthieu Verstraete                
> mailto:mjv500@york.ac.uk
> Dept. of Physics, University of York,     tel: +44
> 1904 43 22 08
> Heslington, YO10 5DD York, United Kingdom fax: +44
> 1904 43 22 14
> 
> 
> 
> STARTINPUT  STARTINPUT  STARTINPUT  STARTINPUT 
> STARTINPUT  STARTINPUT
> 
> ndtset 2
> 
> mkmem 0
> 
>   getwfk2 1
>   prtstm2 1
> stmbias2 -0.5  eV # Might have been given in Ha, but
> the eV units are more 
> common
>    nstep2 1
>   tolwfr2 1.0d-6
>   occopt2 7
>   tsmear2  0.01
> 
> 
> #Definition of the unit cell 1 couche = 4.32 bohr
> 
>       acell    21.528500 5.382125  51.84
>       xcart
>                2.6910637E+00  1.5536857E+00 
> -4.3467002820    # Ag
>                0.0000000000   0.0000000000  
> 1.2709597486E-01    # Pd
>                0.0000000000   3.1073715E+00 
> 4.5392706055E+00    # Pd
>                2.6910637E+00  1.5536857E+00 
> 8.9514452361E+00    # Pd
>                0.0000000000   0.0000000000  
> 1.3425241493E+01    # Ag
> 
>                8.0731887      1.5536857E+00 
> -4.3467002820    # Ag
>                5.3821250000   0.0000000000  
> 1.2709597486E-01    # Pd
>                5.3821250000   3.1073715E+00 
> 4.5392706055E+00    # Pd
>                8.0731887      1.5536857E+00 
> 8.9514452361E+00    # Pd
>                5.3821250000   0.0000000000  
> 1.3425241493E+01    # Ag
> 
>               13.4553137      1.5536857E+00 
> -4.3467002820    # Pd
>               10.7642500000   0.0000000000  
> 1.2709597486E-01    # Pd
>               10.7642500000   3.1073715E+00 
> 4.5392706055E+00    # Pd
>               13.4553137      1.5536857E+00 
> 8.9514452361E+00    # Pd
>               10.7642500000   0.0000000000  
> 1.3425241493E+01    # Pd
> 
>               18.8374387      1.5536857E+00 
> -4.3467002820    # Pd
>               16.1463750000   0.0000000000  
> 1.2709597486E-01    # Pd
>               16.1463750000   3.1073715E+00 
> 4.5392706055E+00    # Pd
>               18.8374387      1.5536857E+00 
> 8.9514452361E+00    # Pd
>               16.1463750000   0.0000000000  
> 1.3425241493E+01    # Pd
> 
> #Optimization of the lattice parameters
> #Definition of the planewave basis set
> ecut  50.0
> kptopt 1
> 
> nband 180
> 
> nshiftk 1
> shiftk 0.0 0.0 0.5
> kptrlatt 4 0 0   0 8 0   0 0 1
> 
> #Definition of the SCF procedure
> nstep 200         # Maximal number of SCF cycles
> iscf 7
> iprcel 45
> 
> cpuh 90
> 
> tolvrs 1.0d-5
> 
> #Definition of occupation numbers
> occopt 4
> tsmear  0.03
> 
> ixc 11
> 
> angdeg 90 90 120
> 
> diemix 0.3
> 
> #Definition of the atom types
> ntypat 2
> znucl 46 47
> 
> 
> #Definition of the atoms
> natom 20
> typat
>       2 1 1 1 2
>       2 1 1 1 2
>       1 1 1 1 1
>       1 1 1 1 1
> 
> 
> 


__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com