AW: DCD writing error on cluster

From: Norman Geist (
Date: Mon Jun 10 2013 - 00:48:28 CDT

Hi Rehan,


just from the messages it appears you do not have write permissions to the
DCD file that's already there. When namd starts, and there are already
*.dcd, *.coor and *.vel files with the same name, namd will try to rename
them to *.dcd.bak and *.coor.old/*.vel.old. Check if for some reason namd is
not allowed to do so (filesystem permissions). Also, just try to remove the
old files from the directory, or save them elsewhere if these aren't
garbage. In that case, consider changing the output name to keep this files
anyway and to create the new outputs with a own name.


Norman Geist.


Von: [] Im Auftrag
von Rehan Zafar
Gesendet: Sonntag, 9. Juni 2013 21:02
Betreff: namd-l: DCD writing error on cluster


Dear NAMD personnels


I am in problem to use the NAMD software on cluster in equilibration step
for writing DCD file. The same error is already presented in two messages to
NAMD but I cannot found the solution, please reply.


Mailing lists of same concern:


Error looks like:

------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Couldn't open DCD file wtprk.dcd: File exists
Charm++ fatal error:
FATAL ERROR: Couldn't open DCD file wtprk.dcd: File exists



Rehan Zafar Paracha
PhD Research Scholar
M.Phil (Pharmaceutical Chemistry)

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