AMBER Archive (2009)

Subject: [AMBER] Large File Support

From: Beale, John (John.Beale_at_stlcop.edu)
Date: Thu Oct 15 2009 - 07:40:27 CDT

Is large file support enabled by default in Amber 10? I am running a
2,000,000-step MD simulation of a protein in TIP3P water. I mistakenly
set my ntwx too low, and the .mdcrd file has grown to 2.9 gigabytes. I
am unable to run ptraj with such a large .mdcrd file. Ptraj won't accept
it as the trajin file.

 

I read in the archive that to enable large file support it is necessary
to add the following: " -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE" to
CFLAGS. Should this be necessary for Amber 10?

 

John

 

 

 

 

 

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