[Pw_forum] AIX + XML files

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Sat Dec 9 04:01:56 CET 2006

On Wed, 6 Dec 2006, Gianni Profeta wrote:

dear gianni,

GP> I tried to change the make.sys according to your suggestions (and with 
GP> different combinations of flags/options) but with no improvements and 
GP> finally I installed the new 3.2  version of the code.

GP> Here is what I find (some new features):
GP> 1) with the default make.sys (the one generated by configure) and running 
GP> with one k-point all is ok (as before).
GP> BUT: I find fort.17, fort.9000, fort.4 files created in the running 
GP> directory (they appear to have xml tags)
GP> AND: the /tmp/Al.save/K00001/ directory's empty.

this is _very_ strange. it almost looks as if your compiler
miscompiles some files. can you check whether the compilers
on that machine are up-to-date (within reason).

you may try copying install/Make.power5-aix-parallel over 
your make.sys and adapting this one.
please make sure that after every change to make.sys
you run 'make clean' so that all objects are compiled with
the same settings (which may take some patience ... :-( )


GP> 2) just increasing the number of k-points to 2, the code does not finish 
GP> the first iteration (but does not crash).

GP> Thanks in advance.
GP> Gianni
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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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