[gmx-users] error in a parallel job

[Anton Feenstra]

David wrote:

> On Sat, 2003-11-15 at 04:14, Lanyuan Lu wrote:
[...]
>>[ constraints ]
>>4    5    1    0.196
[...]
> I don't see anything wrong with the topology off hand. You can make
> testing a bit easier by first trying a small box with only CO2 (an odd
> number of molecules!). If that crashes as well on two processors, you
> may send me your input files and I'll have a look.

IIRC, shake blocks (i.e. 'molecules') are generated based on 'connects'.
I don't have the source at hand here, but we should check whether a
'constraint ft=1' also has a 'connect'. If it doesn't, a molecule like
this can be split across processors...


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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