Indeed, gromacs (non-mpi) will use all the resources available. If you do not want that you can control de number of threads created with the -nt option of mdrun.<br><br>regards<br><br>Felipe<br>
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<blockquote>
----Mensaje original----<br>De: wgallin@ualberta.ca<br>Fecha: 18-ago-2011 19:26<br>Para: "Discussion list for GROMACS users"<gmx-users@gromacs.org><br>Asunto: Re: [gmx-users] more than 100% CPU<br><br>I believe that the current version of GROMACS supports threading, which does not require mpi.<br><br>So mdrun is running threads at 100% of the activity of each of your 16 nodes, hence 1600%.<br><br>Warren Gallin<br><br>On 2011-08-18, at 5:19 PM, Park, Jae Hyun nmn wrote:<br><br>> Hi GMX users,<br>> <br>> I installed GMX 4.5.3 recently.<br>> But, when I just execute mdrun (without mpi, I did not installed mpi-version of mdrun), the use of CPU appears more than 100% (?top? command in LINUX). How is it possible?<br>> For example, I am using 16-node machine. And if I simply run ?mdrun?, then use of CPU is 1600%!!.<br>> The simulation runs well and the results looks reasonable.<br>> Is there anybody who can teach me what is happening? I would deeply appreciate.<br>> <br>> Best,<br>> Jae H. Park<br>> <br>> =======================<br>> Jae Hyun Park, Ph. D.<br>> Physics Division<br>> Oak Ridge National Laboratory<br>> PO. Box 2008, MS-6372<br>> Oak Ridge, TN 37831<br>> Phone (865) 241-1482<br>> E-mail parkj@ornl.gov<br>> <br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists<br><br>--<br>gmx-users mailing list gmx-users@gromacs.org<br>http://lists.gromacs.org/mailman/listinfo/gmx-users<br>Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists<br><br></blockquote><br>