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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>With RC4 this works fine for me (both command lines).<br>Nothing seems to have changed to the filename part of the code since RC2.<br></div><br>Are you sure the mdrun_mpi in your path is the Gromacs 4 rc 2 binary?<br>(try mdrun_mpi -h)<br><br>Berk<br><br><br><hr id="stopSpelling">> From: carlo.camilloni@mi.infn.it<br>> To: gmx-users@gromacs.org<br>> Date: Wed, 8 Oct 2008 17:52:22 +0200<br>> Subject: [gmx-users] gromacs 4-rc2 and parallel tempering<br>> <br>> Dear Gromacs Users and Developers,<br>> <br>> I tried to perform a parallel tempering simulation with gromacs 4 rc2,<br>> using two replica. I think that the way of doing so is the same<br>> of gromacs 3, but it doesn't work<br>> <br>> I have two topol.tpr file: topol0.tpr and topol1.tpr and I run gromacs <br>> as:<br>> <br>> mpirun -np 2 mdrun_mpi -s topol.tpr -multi 2 -replex 100<br>> <br>> but it give the error:<br>> <br>> cannot open file:<br>> topol.tpr<br>> <br>> if i change the command line to<br>> mpirun -np 2 mdrun_mpi -s topol0.tpr -multi 2 -replex 100<br>> or<br>> mpirun -np 2 mdrun_mpi -s topol0.tpr topol1.tpr -multi 2 -replex 100<br>> <br>> the error became<br>> Fatal error:<br>> nothing to exchange win only one replica, ...<br>> <br>> could you help me?<br>> <br>> Thank you,<br>> <br>> Carlo Camilloni<br>> <br>> <br>> Carlo Camilloni<br>> Department of Physics, University of Milano<br>> via Celoria, 16 - 20133 Milano, Italy<br>> phone: +39-02-50317654<br>> carlo.camilloni@mi.infn.it<br>> http://merlino.mi.infn.it/~carlo<br>> <br>> <br>> <br>> <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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