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Hi,<br><br>Which version are you using?<br>In 4.0.3 I made things slightly better by allowing checkpoints<br>to have different step numbers, as long as they fall within<br>the same exchange attempt steps.<br>This could still cause problems when the steps in the checkpoints<br>differ very much. But if you use -maxh all simulations should finish<br>closely within each other.<br>(you can always go back to using tpbconv)<br><br>Synchronizing the checkpoint writing is a bit complicated<br>and will probably only be done in 4.1.<br><br>Berk<br><br>> From: massimiliano.bonomi@gmail.com<br>> To: gmx-users@gromacs.org<br>> Date: Thu, 19 Feb 2009 20:14:15 +0100<br>> Subject: [gmx-users] replica restart from checkpoints<br>> <br>> Dear Gromacs Users,<br>> <br>> I'm experiencing some problems when restarting a replica exchange run <br>> from previous checkpoint files.<br>> It often happens to me that the number of MD steps done in the <br>> previous run is not the<br>> same for all the replica. If this is the case, the program stops.<br>> This may happen since checkpoints are written with a stride expressed<br>> in REAL time (every 15 minutes) and replica on different processors <br>> may have run<br>> for different number of steps in the same amount of time.<br>> <br>> Is it possible to specify the checkpoint writing stride in number of <br>> steps instead of real time?<br>> <br>> Regards,<br>> Massimiliano Bonomi<br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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