[CPMD-list] bug in fileopen-patch???

[Axel Kohlmeyer]

On Wed, 1 Jun 2005, Elske Leenders wrote:

EL> Dear CPMD-people,

dear elske,

your observation is correct. but the solution is slightly different.
it seems that i have mixed up case 2 and 3 in fileopen.F,
so please undo your change in printp.F and change fileopen.F instead.
that should make the fix fully generic. i have updated the 
attachements from the last post accordingly.

i am really sorry about this mess. it is a valuable lesson
for me on the necessity of proper testing, however certain you are 
of your coding and however simple the kind of change may be....

alessandro, could we have a quick cpmd v3.9.2-1 release 
that has just this fix applied to patch up the mess i have created?

best regards,
	axel.

EL> As I experienced problems opening TRAJECTORY and ENERGIES files (pc-
EL> cluster, PC-PGI-MPI, AMD Athlon(TM) XP 2400+), I upgraded from CPMD
EL> 3.9.1 to 3.9.2 and included the recent patch (from Axel, May 28th, 2005)
EL> immediately.
EL> 
EL> This helped in opening the files, but caused a new problem: the
EL> TRAJECTORY files were overwritten in stead of appended, which is pretty
EL> useless if you need trajectories :-). I noticed that in fileopen.F, only
EL> the files opened with FLAG=3 had POSITION='APPEND'. But in printp.F, all
EL> trajectory (and similar) files were opened using FLAG=2: CALL FILEOPEN
EL> (4,FNTRJ,2). 


EL> 
EL> I noticed that in the unpatched 3.9.2-code, no flags are used in the
EL> subroutine FILEOPEN. When I changed the flags involving trajectory and
EL> movie files in printp.F (patched) from 2 to 3 (see attachment),
EL> everything seemed to work fine.
EL> 
EL> Did I do the correct thing or am I missing something here? 
EL> 
EL> Elske Leenders
EL> 
EL> 
EL> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
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