Hi,
I am a newbie using AMBER on the GPUs.
When I run my simulations, I see two output files, mdout and mdinfo. In the
mdinfo file, I see the timing details as to how many ns/day I get. The issue
is some steps are always uncompleted according to this file while mdout
lists that all the steps have been completed. Why is this discrepancy?
For example, if I run a simulation for 10000 steps, mdinfo shows 9000 steps
remaining while mdout list energy values for all 10000 steps.
I am using the input files as downloaded from the AMBER website and to run
the simulation:
~/amber11/bin/pmemd.cuda -O -i mdin -o mdout -p prmtop -c inpcrd -r restrt
-x mdcrd -gpu 0
Please explain this behaviour.
Thanks,
~mayank
--
Mayank Daga | SyNeRGy Laboratory | Dept. of Computer Science
Virginia Tech | http://synergy.cs.vt.edu | http://www.cs.vt.edu
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Received on Tue Aug 17 2010 - 08:30:03 PDT
