[CPMD-list] cpmd2cube crosscompilation
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Sun Sep 12 18:50:41 CEST 2004
On Sun, 12 Sep 2004, Ari P Seitsonen wrote:
dear ari,
[...]
AS> Please keep us updated whether you manage to visualise the CPMD cube files
AS> this or another way (now there's an option in CPMD to give cube files
AS> instead of the unformatted files I thought), and please don't hesitate to
AS> call for help if you don't manage.
yes, you can create (some) cubefiles by doing a properties
calculation. at the moment this is limited to the (total)
density and (canonical) orbitals. also some of the functionality
of cpmd2cube (unitcell replication, coordinate wrapping)
is not available.
an example for an application is at:
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-vmd/part5.html
btw.: running a properties jobs with LOCALIZE is also a nice way
to create localized orbitals without having to run an MD. ;-)
in the long run i think it is desirable to fold the cpmd2cube
functionality back into cpmd. along with that a general cleanup of the
output file handling would be a nice thing. e.g. by adding an &OUTPUT
section to the input file where you can specify what and where
you want to have your output files and which format. this way one
should not need a seperate run to create the files, but e.g. hook
the cubefile generation directly into DENSTO and so on.
regards,
axel.
[...]
AS>
AS> ----------------------------------
AS>
AS> Greetings,
AS>
AS> apsi
AS>
AS> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
AS> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
AS> Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
AS> Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
AS> Indirizzo: Winterthurerstrasse 190, CH-8057 Zürich
AS> Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
AS>
AS> On Fri, 10 Sep 2004, Eric VERFAILLIE wrote:
AS>
AS> > Hello,
AS> > I have done some calculation on Wannier functions on SiO2 on a NEC-SX6 with cross
AS> > compilation (modification of earth simulator makefile). I hadn't got any problem but the
AS> > binary format of WANNIER_1* files can't be read on linux PC whith cpm2cube even with the
AS> > F_UFMTENDIAN variable.
AS> >
AS> > My system is too big to be run on a single processor.
AS> >
AS> > I tried to cross compil cpmd2cube but with any results.
AS> >
AS> > Is there any solutions.
AS> >
AS> > i know that i can compil cpmd with -conversion big_endian but it doesn't work on cross
AS> > compilation.
AS> > i have done a F90 program in order to know if
AS> > F_UFMTENDIAN work and it does
AS> >
AS> >
AS> > program essai
AS> > real cc4
AS> > real cc8
AS> > real c4
AS> > real c8
AS> > c4 = 456.456
AS> > c8 = 789.789
AS> >
AS> > ! prepare little endian representation of data
AS> >
AS> > open(11,file='lit.tmp',form='unformatted')
AS> > write(11) c8
AS> > write(11) c4
AS> > close(11)
AS> >
AS> > ! prepare big endian representation of data
AS> >
AS> > open(10,file='big.tmp',form='unformatted')
AS> > write(10) c8
AS> > write(10) c4
AS> > close(10)
AS> >
AS> > ! read big endian data and operate with them on
AS> > ! little endian machine
AS> >
AS> > open(100,file='big.tmp',form='unformatted')
AS> > read(100) cc8
AS> > read(100) cc4
AS> >
AS> > write (1,*) cc8,cc4
AS> > ! Any operation with data, which have been read
AS> >
AS> > ! . . .
AS> > close(100)
AS> > stop
AS> > end program essai
AS> >
AS> >
AS> > with F_UFMTENDIAN=10,100
AS> > i've got
AS> > od -t x4 lit.tmp
AS> > 0000000 04000000 7f724544 04000000 04000000
AS> > 0000020 5e3ae443 04000000
AS> > 0000030
AS> > od -t x4 big.tmp
AS> > 0000000 00000004 4445727f 00000004 00000004
AS> > 0000020 43e43a5e 00000004
AS> > 0000030
AS> >
AS> > and even with that i can't read the WANNIER_1* files with cpmd2cube whith or not
AS> > convertion in big_endian during compilation.
AS> >
AS> >
AS> > Regards
AS> > VERFAILLIE ERIC
AS> >
AS> >
AS> >
AS> >
AS> > =====
AS> > Si ce n'est pas strictement nécessaire.
AS> > S'il vous plaît, évitez de m'envoyer des pièces jointes au format Word ou PowerPoint.
AS> > Voir http://www.fsf.org/philosophy/no-word-attachments.fr.html
AS> > Please avoid sending me Word or PowerPoint attachments.
AS> > See http://www.fsf.org/philosophy/no-word-attachments.html
AS> >
AS> >
AS> >
AS> > 01001101001011100010000001010110011001010111001001100110
AS> > 01100001011010010110110001101100011010010110010100100000
AS> > 010001010111001001101001011000110000110100001010
AS> >
AS> > 0111100101101111011101010010011101110010011001010010000001110111
AS> > 0110010101101100011000110110111101101101011001010000110100001010
AS> >
AS> >
AS> >
AS> >
AS> >
AS> >
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AS> > _______________________________________________
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AS> >
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AS>
--
=======================================================================
Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045
D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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