Re: Same NAMD files give error in Linux but not in Windows ....

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Oct 01 2013 - 03:54:56 CDT

On Tue, Oct 1, 2013 at 10:49 AM, Villalain Boullon, Jose
<jvillalain_at_umh.es> wrote:
> Dear all,
>
>
>
> Some problems I have using NAMD which I have been unable to find a solution
> in the mailing list.
>
>
>
> To check everything is correct I usually test my files for NAMD using
> Windows (NAMD 2.9 for Win32-multicore); when there is no problem in the log
> file, no errors, no crashes, etc., I use NAMD Linux version (NAMD
> CVS-2013-04-30 for Linux-x86_64-multicore, server using 28 nodes) using the
> same original files I tested previously in Windows. Files are checked
> carefully with VMD/Notepad.
>
>
>
> This time I have checked my files in Windows with no errors, running without
> any visible error; however, when I change to Linux, the system crashes and
> the last lines of the log file are the following:
>
>
>
>
>
> Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556
>
> Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556
>
> Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946
>
> Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946
>
>
>
>
>
> The Windows log file complains about some identical periodicities and
> duplicate dihedral entries, but it seems to go ahead without any error. The
> Linux log file complains about the same identical periodicities and
> duplicate dihedral entries but crashes as commented above. I have been
> checking everything I know, but without success. Any hint?.

perhaps you should investigate where those warnings are coming from.
the fact that an MD code continues doesn't mean that it is running
correctly. warnings can only be safely ignored when you know exactly
what they mean and why you can consider them harmless for your
specific case. people place warning messages into a code for a
reason... ;-)

axel.

>
>
>
> Thanks a lot for yours suggestions!.
>
> Josť.
>
>
>
>

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

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