AMBER Archive (2005)

Subject: Re: AMBER: Trajectory Problem

From: Thomas E. Cheatham, III (cheatham_at_chpc.utah.edu)
Date: Tue Sep 27 2005 - 11:59:50 CDT


> Date: Tue, 27 Sep 2005 09:40:45 -0700
> From: Wei Zhang <zweig_at_scripps.edu>
...
> ptraj uses normal file operating interface which doesn't support file
> more than 2 GB on a 32-bit system.

One can overcome this file size limitation of LINUX 32-bit systems by
adding in the following compile/link options:

   -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE

(either to the ptraj standalone makefile or to the MACHINE file
(MACHINEFLAGS or to the config.h CFLAGS depending on how ptraj is made)

With this change, I have successfully created/read trajectory files larger
than 2GB. Let me know of troubles.

--tom

\-/ Thomas E. Cheatham, III (Assistant Professor) College of Pharmacy
-/- Departments of Med. Chem. and of Pharmaceutics and Pharm. Chem.
/-\ Adjunct Asst Prof of Bioeng.; Center for High Performance Computing
\-/ University of Utah, 30 S 2000 E, SH 201, Salt Lake City, UT 84112
-/-
/-\ tec3_at_utah.edu (801) 587-9652; FAX: (801) 585-9119
\-/ BPRP295A http://www.chpc.utah.edu/~cheatham

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu