[gmx-users] Magic Number Error in XTC file (read 0, should be 1995)
jalemkul at vt.edu
Sun Aug 13 18:30:05 CEST 2017
On 8/13/17 12:25 PM, ZHANG Cheng wrote:
> Hi Justin,
> Thank you. But how can I know where it goes wrong, and how can I avoid that?
gmx check showed you. Looks like frame 13 is garbage, therefore anything after
that becomes inaccessible.
Corruptions usually occur because of filesystem glitches. The only way to avoid
them is to use a more reliable system.
> If the trajectory is corrupt, why this 40 ns MD can still be continued to longer MD?
> Why it is okay in the beginning, but becomes corrupt later?
Because mdrun doesn't do trajectory file-checking on the fly, only if it
completely fails to write something.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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