[gmx-users] mdrun refusing to crash (while still writing step*.pdb files)

[Anton Feenstra]

Hi,


Awaiting response, I'd like to put my question back into your attention... ;-)

Anton Feenstra wrote:
> The problem I have is my run apparently crashing (mdrun reports LINCS 
> warnings, and writes step*.pdb files), but mdrun actually does not 
> terminate and happily goes on to the next step, writes some more step*.pdb 
> files and for all I know this goes on infinitely (or, in my case till out 
> of quotum). This happens repeatedly in serial as well as parallel runs.
> 
> The reasons for the crash are my own problem - hehehe ;-) , but the 
> behaviour of mdrun is troublesome - e.g., it causes my other runs to crash 
> due to out of quotum... :-( .
> 
> I know this problem has been around for some time (it has been reported 
> several times on the list), but I have not been able to find any 
> acknowledgement of it from any of the developers, nor any hint that it may 
> be already solved in upcoming versions.

-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
|_____________|_______________________________________________________|