Paymon Pirzadeh wrote:
Hello,
I have question regarding the execution time of a trajectory. I used to
run my trajectory at 265K or 275K and at the end of the log file the
speed was reported as e.g. 1.18 ns/day. Recently, I changed the
temperature to 288K and now my simulation is not finished in the
assigned wall time (240 hours). The potential and total energy and other
parameters in the log file looks fine. Is there really sth going on with
temperature or the cluster I am running the jobs on?!
I can't think of a reason why simply changing the temperature would drastically
alter the speed of the simulation. Look to the hardware. When I've had random
decreases in performance, it's because a node is having issues or the
interconnect is bugging out.
-Justin
Regards,
Paymon
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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