Hi all,
Marry Christmas and
happy New Year!
I have the same
problem - some atoms missing and no any information about the box. I never obtained
full restart file during the simulations. I use pmemd.CUDA and CUDA.MPI compiled with
gcc4.3, 4.5 and 4.6 on different systems under Suse11.3, 11.4 and 12.1. The
only proper restart files are those obtained after the end of the simulation.
What might be
the problem and how to solve it?
All the best,
Filip
________________________________
From: Bill Ross <ross.cgl.ucsf.EDU>
To: amber.ambermd.org
Sent: Saturday, December 24, 2011 11:26 PM
Subject: Re: [AMBER] Restart file for pmemd not showing all information
> If memory serves, really the only way we could flush the buffers during
> a run was an actual close and reopen cycle
How about flush()?
http://gcc.gnu.org/onlinedocs/gcc-4.1.2/gfortran/FLUSH.html
Though I think close/open would be easier to trust.
Bill
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Received on Sun Dec 25 2011 - 04:00:03 PST
