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Hi,<br><br>Your results indicate that you are running two independent mdrun processes simultaneously.<br>Did you configure gromacs with --enable-mpi?<br><br>Berk<br><br>> Date: Thu, 11 Dec 2008 01:32:14 -0800<br>> From: mbx0009@yahoo.com<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] with mdrun-4.0.2 and mpi output is multiplicated<br>> <br>> <br>> Hi,<br>> <br>> when i start a job with gmx version 4.0.2 as in:<br>> <br>> mpirun -np 2 --hostfile my-hostfile mdrun_d -s topol.tpr -np 2 >& err &<br>> <br>> then mdrun writes a traj.trr, traj.xtc and ener.edr output files, but does so twice<br>> so that one ends up being renamed to #ener.edr.1# etc...<br>> it seems as if each processor tried to write its own output file.<br>> (with -np 4 four files are written)<br>> <br>> My OS/hardware are Linux 2.6.9, 32-bit, on a rocks cluster of dual<br>> procesor/dual core PCs. I use double precision gmx. What i describe <br>> above happens if i run 2 or 4 jobs on the same machine, I didn't test <br>> what happens if I use more than one node.<br>> <br>> I assume this is harmless and the content of the two output files should<br>> be identical, is that correct??<br>> <br>> cheers<br>> Michael<br>> <br>> ps: I DID make sure that no old output files are lying around<br>> in the directory where i start the run.<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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