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Hi,<br><br>Why do you want to run on exactly 57 nodes?<br>That is a nasty prime number.<br>I guess 56 or 60 nodes would work fine.<br><br>Berk<br><br><hr id="stopSpelling">Date: Fri, 25 Sep 2009 14:39:27 +0530<br>From: viveksharma.iitb@gmail.com<br>To: gmx-users@gromacs.org<br>Subject: [gmx-users] Error while scaling mdrun for more number of nodes.<br><br>Hi There,<br>I was trying to rum mdrun on large number of nodes. When I tried the run on 57 nodes, I got an error which is pasted below.<br>-------------------------------------------------------<br>Program mpi_mdrun_d, VERSION 4.0.3<br>
Source code file: domdec_setup.c, line: 147<br><br>Fatal error:<br>Could not find an appropriate number of separate PME nodes. i.e. >= 0.409991*#nodes (44) and <= #nodes/2 (57) and reasonable performance wise (grid_x=63, grid_y=63). <br>
Use the -npme option of mdrun or change the number of processors or the PME grid dimensions, see the manual for details.<br>-------------------------------------------------------<br>then I tried with -npme option as "-npme 20", this time it failed with the following error.<br>
-------------------------------------------------------<br>Program mpi_mdrun_d, VERSION 4.0.3<br>Source code file: domdec.c, line: 5858<br><br>Fatal error:<br>There is no domain decomposition for 94 nodes that is compatible with the given box and a minimum cell size of 1.025 nm<br>
Change the number of nodes or mdrun option -rcon or -dds or your LINCS settings<br>Look in the log file for details on the domain decomposition<br>-------------------------------------------------------<br>Same system was running fine when I tried it on 4 nodes.<br>
I havn't used gromacs4.0 very well, so i don't understand these errors.<br>Please suggest me a way to get out of these errors, It will be really helpful if anybody can explain me these errors.<br><br>With thanks in advance.<br>
<br>Thanks & Regards,<br>Vivek<br> <br /><hr />What can you do with the new Windows Live? <a href='http://www.microsoft.com/windows/windowslive/default.aspx' target='_new'>Find out</a></body>
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