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

From: Villalain Boullon, Jose (jvillalain_at_umh.es)
Date: Tue Oct 01 2013 - 03:49:55 CDT

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?.

 

Thanks a lot for yours suggestions!.

Josť.

 

 

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