AMBER Archive (2002)

Subject: Re: Overwrite files

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Thu Dec 05 2002 - 15:39:23 CST

Hello,

I recall this phenomenon. But I do not recall the platform on which
it occurred. On Linux 2.4.18-5smp with gnu 3.1.1 -O works as expected.
Fortran 90 introduced the open status REPLACE to do file overwriting.
In Fortran 77 various workarounds can be used, such as close then open.
Since src/sander/amopen.f does not appear to contain overwriting code,
-O is probably platform dependent.

Scott Brozell, Ph.D. | e-mail: sbrozell_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-8754
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/~sbrozell

On Thu, 5 Dec 2002, Joffre Heredia wrote:

>
> Dear Amber users,
>
> We've noticed that the use of -O option in sander doesn't overwrite mdout
> file properly. The old mdout file is not deleted at the beggining of the
> new calculation. The information is written on the file while being
> produced but leaving the old information untouched.
> For instance, if the old mdout file contains 400 steps of minimization,
> the first 100 steps of the new calculation will overwrite the file up to
> 100 steps but leaving the rest of the file (200 to 400) of the old mdout
> file and so on...
>
> Has anybody noticed this before?
>
> -------------------------------------------------------------
> Joffre Heredia Rodrigo Tel: (34)-93-5813812
> Laboratory of Computational Medicine Fax: (34)-93-5812344
> Biostatistic Dept.
> UAB School of Medicine. Bellaterra Joffre.Heredia_at_uab.es
> 08193-Barcelona (SPAIN)
> -------------------------------------------------------------
>
>