[gmx-users] mdrun refusing to crash (while still writing step*.pdb files)
feenstra at few.vu.nl
Wed Dec 8 11:41:10 CET 2004
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.
| | |
| _ _ ___,| 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) |
More information about the gromacs.org_gmx-users