From: Nikolaos Glykos (glykos_at_mbg.duth.gr)
Date: Sun Apr 08 2012 - 13:08:59 CDT
> the symptoms you describe are that of a signed 32bit integer
> overflow. it is a little bit premature, since the maximum
> signed 32-bit integer would be 2,147,483,647. did you ask for
> 500,000,000 steps or more of additional MD?
Ah, well spotted. Thanks. The overflow came from the addition. Changing
'run 500000000' to 'run 400000000' did bypassed the issue. I can't
say that I understand why the timestep should not be (at least
internally) an unsigned long int but there I go ...
[do I remember correctly that the DCD header contains total number
of frames and not number of steps ?]
-- Nicholas M. Glykos, Department of Molecular Biology and Genetics, Democritus University of Thrace, University Campus, Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) +302551030620, Ext.77620, Tel (lab) +302551030615, http://utopia.duth.gr/~glykos/
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