[gmx-users] Running_crashed_run

Peter C. Lai pcl at uab.edu
Fri Jan 6 13:58:06 CET 2012

On 2012-01-06 07:12:35AM -0500, Justin A. Lemkul wrote:
> shahid nayeem wrote:
> > Dear all
> > I am using Gromacs-4.5.4 . when I restart a crashed run after generating 
> > a new .tpr with tpbconv ,it does not run without giving the option of 
> > -noappend. How to run this with -append option. as far as I know in all 
> > version of 4.x onward -append is default option but it does not works in 
> > my case. Thanks for any help.
> If it's not working, surely there is an error printed somewhere.  Without that, 
> it's impossible to help.

If you are using lustre filesytem on a cluster, openmpi will be unable to 
lock the existing files for writing so you will never be able to append. Just 
use cat and trjcat during post processing. 

Peter C. Lai			| University of Alabama-Birmingham
Programmer/Analyst		| KAUL 752A
Genetics, Div. of Research	| 705 South 20th Street
pcl at uab.edu			| Birmingham AL 35294-4461
(205) 690-0808			|

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