[CPMD-list] Help a New User of CPMD on OPTIMIZE keyword

[Axel Kohlmeyer]

On Mon, 10 Mar 2008, Charles Chen wrote:

CC> Dear CPMD users,

dear charles,

[...]

CC> >  PROGRAM STOPS IN SUBROUTINE FILEOPEN| UNKNOWN FILE STATUS [PROC=   0]
CC> As to check whether it is a file permission problem, I accidentally took 
CC> out XYZ  option in the input file

this is usually an indication of an error in the compilation.
the flags to indicate that a file should be appended are different
between (fortran 77) compilers. this flag was only standardized
with fortran 90. please check your makefile and compare it to
what compiler you are using.

CC> OPTIMIZE GEOMETRY XYZ
CC> 
CC> And the simulation finished smoothly.

yep. since there is no file where data needs to be
appended to. you should see similar problems with MD,
and thuse will have to fix your compiler settings
and then recompile.

cheers,
   axel.

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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