张春雷 wrote:
Dear all,
I am now try to do a long-time all atom simulation. The trajectory file
is expected to be larger than 20G bytes. However, my simulation is run
on a cluster which only allows me to store 5G bytes file. Therefore, I
attempt to divided the trajectory file into several parts but not
interrupt the simulation. Does anyone know how to do?
If you move files around or delete them, mdrun should fail with a fatal error.
Run your simulation in manageable pieces. The checkpointing capability of
Gromacs 4 makes extending a simulation trivial.
Otherwise, reduce your output:
http://www.gromacs.org/Documentation/How-tos/Reducing_Trajectory_Storage_Volume
-Justin
Many thanks!
Justin Zhang
--
========================================
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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