Hi,<div><br></div><div>My 2 cents on your problem:</div><div><br></div><div>I've been running gromacs on nearly everything, from one to six cores. It works.</div><div><br></div><div>Besides mpi being in your /usr/local/bin, is it on the path of your system?</div>
<div><br></div><div>You can do, in the terminal</div><div>export PATH=$PATH:/usr/local/bin</div><div>Or, for a more permanent solution,</div><div>go to your ~/.bashrc file, find a line which already has some PATH folders in it, and add the :/usr/local/bin and then just retry the configure command on a new terminal.</div>
<div><span class="Apple-style-span" style="font-family: monospace; font-size: medium; "><pre><span class="Apple-style-span" style="font-family: arial; white-space: normal; font-size: small; ">Sometimes I need to use different mpi implementations - apparently at random. Building OpenMPI from source has been the most sucessfully approach.</span></pre>
</span></div><div><br></div><div>Don't know what system you're running, but there any many linux distros which already include gromacs in the repos.</div><div><br></div><div>Hope it helps,</div><div>Gonçalo</div>
<div>
<br><br><div class="gmail_quote">On 27 September 2010 19:42, simon sham <span dir="ltr"><<a href="mailto:ssham44@yahoo.com">ssham44@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font:inherit">Hi,<br>I wanted to test the GROMACS MPI version in my dual-processors laptop. I have installed openmpi 1.4.2 version. However, when I tried to configure GROMACS 4.5.1 with --enable-mpi option, I got the following configuration problem:<br>
<br>"checking whether the MPI cc command works... configure: error: Cannot compile and link MPI code with mpicc"<br><br><br>mpicc is in my /usr/local/bin directory.<br><br>Questions:<br>1. Can I run GROMACS 4.5.1 in a dual-processor laptop?<br>
2. If yes, how should I configure the software?<br><br>Thanks in advance for your insight.<br><br>Best,<br><br>Simon Sham<br></td></tr></tbody></table><br>
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