[gmx-users] REG grompp error

[Justin A. Lemkul]

vidhya sankar wrote:
> thanks Justin for your previous mail,
>                                                     now this time when i 
> run energy minimization with   the following command
> ./grompp_d -f em.mdp -c 1HHO_sol.gro -p 1HHO.top -o 1HHO_em.tpr
> i got output like this
> NOTE 2
>   The optimal PME mesh load for parallel simulations is below 0.5
>   and for highly parallel simulations between 0.25 and 0.33,
>   for higher performance, increase the cut-off and the PME grid spacing
> This run will generate roughly 0 Mb of data
> can i continue next step ?
> 

For energy minimization, the PME load is largely irrelevant.  If you're looking 
to do an actual simulation in parallel, then heed the warning and assess your 
settings.

-Justin

-- 
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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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