[gmx-users] Running gromacs in parallel on multicore machine

xhomes at sohu.com xhomes at sohu.com
Wed Jun 2 08:23:41 CEST 2010

I’ve thought about
this problem! You can run mpi version of mdrun in a virtual cluster (e.g. a vm
cluster of 4 nodes with 2 CPU each). Or maybe you forget boot up the mpi environment?
(e.g. using “mpiboot –n x” in MPICH)<o:p></o:p> &gt; ----- Original Message -----&gt; From: Sikandar Mashayak &lt;symashayak at gmail.com&gt;&gt; Date: Wednesday, June 2, 2010 7:17&gt;  Subject: [gmx-users] Running gromacs in parallel on multicore machine&gt; To: Discussion list for GROMACS users &lt;gmx-users at gromacs.org&gt;&gt; &gt; &gt; Hi&gt; &gt; &gt; &gt; I am wondering whether its possible to run gromacs in parallel on single processor machine with multiple cores?&gt; &gt; &gt; &gt; I have 8 core processor, when I run mdrun in serial I see only one of those is used at 100%. I am thinking, if possible, to use all cores approximately equally by running mdrun in parallel and hoping to get results faster.&gt; &gt; &gt; &gt; Any suggestions?
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