[Pw_forum] Running espresso-3.2.3 examples

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Sun Mar 16 22:33:33 CET 2008

On Sun, 16 Mar 2008, Amos Leffler wrote:

AL> Dear Forum,

dear amos,

AL>         I have run into a problem running the examples in espresso 
AL> version 3.2.3.  I am using suse linux 10.2, 64 bit.  The fortan 
AL> compiler is g95 version Linux x86_64/EMT 64 (64 bit D. I.).

hmmm... why the 64 bit integer version? unless you have _very_ 
large problems, this will only waste memory and slow down 
performance. also this will break most legacy codes (as many 
fortran codes assume that integer is integer*4, i.e. 32bit).

AL> The "configure" and "make all" commands ran without errors.
AL> However, all of the examples I have tried stop partway in the ---.out files with messages of the form:
AL> example18 sio2.cp.start.out
AL> line 323: from create_directory error #4294967295
AL>       324: unable to create_directory /home/amos/tmp2//cp_91.save

it is quite possible that this is related to the configure 
script not recognizing the 64-bitness of your compiler.
please change all g95 instances in your make.sys to
g95 -i4
and then do a make clean  and a make all again.


AL> example01 al.band.cg.out
AL> line 13: from setup eror #     1
AL> line 14  problem reading from file /home/amos/tmp2/al.save
AL> I checked example04 and got a result similar to example18.
AL>         I have looked at the pw_forum and found nothing of this sort 
AL>         reported. Any thoughts on this problem would be appreciated.
AL>                                                                     Amos 
AL>                                                                     Leffler

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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