[gmx-users] un-coupled simulations and traj recovery
David van der Spoel
spoel at xray.bmc.uu.se
Wed May 14 12:09:01 CEST 2003
On Wed, 2003-05-14 at 11:08, Anton Feenstra wrote:
> Giorgos Karvounis wrote:
> > If we wanted to save every possible step, we would need a really huge
> > disk.
> Yes - if you really need every step, we're taling Tera-Bytes.
> > ...Until we decide to try hacking the code (...again...).
> Which parameters exactly would you need in addition to the ones already
> in the output files (i.e. .trr and .edr)?
I think the point is that restarting is not 100 % compatible due to T
coupling. We would therefore have to hack the code such that restarting
will be 100 % identical even with T and P coupling. We will have to
store additional information about velocities at previous time steps.
Since we are planning to make some kind of "checkpoint" file, we should
take care that it is correct then. I can't promise anything right now
> _____________ _______________________________________________________
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> | _ _ ___,| K. Anton Feenstra |
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Dr. David van der Spoel, Dept. of Cell & Mol. Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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