Hi,
On Mon, Aug 27, 2012 at 1:06 AM, Catein Catherine
<askamber23.hotmail.com> wrote:
> I am using the supercomputer to do the analysis, the administrator said it is because of the large memory required by the cpptraj.
The current version of cpptraj can get very memory-hungry with very
large trajectories (in the hundreds of thousands of frames). The next
version of cpptraj (under development) will have a much smaller memory
footprint.
In the meantime, you could try breaking up your analysis into separate
runs - i.e. perform ;atomicfluct' one run, 'hbond' in a separate run,
etc.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Mon Aug 27 2012 - 18:30:03 PDT
