[gmx-users] em mdrun

[Justin A. Lemkul]

Nick wrote:
> Hello all,
> 
> When I issue mdrun  program for EM altough this is not a parallel 
> simulation, 6 nodes are getting involved.
> 
> I am using 4.5.3 and get the error:
> 
> Reading file em-l0.5.tpr, VERSION 4.5.3 (single precision)
> Starting 16 threads
> 
> Does anyone have idea why is this happening?
> 

mdrun now uses thread-based parallelization by default, using all available 
nodes.  To suppress this effect, use mdrun -nt 1.  Otherwise, yes, it is a 
parallel calculation :)

-Justin

> Thanks
> 

-- 
========================================

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

========================================