[CPMD-list] MD job

[Axel Kohlmeyer]

On Wed, 12 Mar 2008, mano mano wrote:

MM>  Dear CPMD users,

dear djamila,

MM>   While runing an MD job with CPMD, on the H2 system (I took it from 
MM> the CPMD tutorial), it stopped after few iterations, and give this 
MM> notification:

MM>   PGFIO-F-201/OPEN/unit=4/illegal value for specifier
MM>   File name=. / TRAJECTORY
MM>   In source file . /fileopen.f, at line number 20.
MM>    

MM>   I guess, that it is the same problem as with "Charles" ,but I want 
MM> to be sure.

your guess is correct. please also use extreme care with the PGI
compiler altogether. particularly the pgf90 compiler is known to
occasionally miscompile code and some parts of CPMD are prone to
this "feature". it is thus recommended to compare your results
with either disabled optimization, different compilers (gfortran, 
intel) or even on different platforms. 

cheers,
   axel.

MM>   Thank you much, and good luck
MM>   Djamila
MM> 
MM>        
MM> ---------------------------------
MM>  Envoyé avec Yahoo! Mail.
MM> Une boite mail plus intelligente. 

-- 
=======================================================================
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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If you make something idiot-proof, the universe creates a better idiot.