[gmx-users] Lincs warning and writing files

[Anton Feenstra]

Amadeu Sum wrote:

> I have come across a problem with the Lincs warning messages. My
> simulation runs for quite some time and at some point I start to get
> the following warning messages:
> 
> Step 716120, time 1432.24 (ps)  LINCS WARNING
[...]

I'd like to second this, and add that this happens in serial (single CPU)
as well as parallel (2 or more CPU's). Sometimes 'just' the logfiles grow
with 'lincs warnings' to fill the disk, and sometimes the 'step*.pdb'
files are written as well.  I remember there used to be a version that
would actually quit after writing the 'crash' and 'pre-crash' step*.pdb
files. Has anybody looked at this recently?


-- 
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)    |
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