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

[Anton Feenstra]

Hi,


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)    |
|_____________|_______________________________________________________|