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
--
========================================
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
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
