[Pw_forum] Running espresso-3.2.3 examples
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,
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
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.
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
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