[gmx-users] more than 2 step*.pdb files?

[Anton Feenstra]

Hi All,


My run of protein, ligand and water crashed, leaving three step*.pdb
files, in stead of the two (crash and pre-crash) that I expect. What
is more, there are three backup files (#step*.pdb.[12]#), one for one
of the step*.pdb and two for another. I'm running on 6 CPU's, so it
seems it is connected to the paralellism, maybe all CPU's think it
is their job to write the files? If so, they should be marked by CPU
#, so they don't overwrite each other.

Anyone had this before?

A coleague of mine had encountered this error before, but now I see it
myself also (for the first time). His system is a bilayer, receptor and
water and he gets many step*.pdb files (tens, or more). I'm not sure
how many CPU's he uses. In his case, this has resulted in a full disk
at least once, so there is a problem.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Room P275  Tel: +31 20 44 47608  Fax: +31 20 44 47610 |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "Engage" (J.L. Picard)                                |
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