<br><br><div class="gmail_quote">On Mon, Nov 22, 2010 at 2:55 PM, Sanku M <span dir="ltr"><<a href="mailto:msanku65@yahoo.com">msanku65@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div>Hi,</div><div><br></div><div>When using gromacs 4.5.3, I experienced two problems ( neither of which exist in gromacs 4.0.7 or older version like 3.3.3)</div>
<div> 1. when issuing grompp command to start one of my simulations, gromacs 4.5.3 gives me fatal error:</div><div> 'can not find atom type SNa .'</div><div> However, with gromacs 4.0.7 and gromacs 3.3.3, for the same simulation , grompp runs smoothly ( as atom type SNa indeed exist in my directory).</div>
<div>I am not sure what is wrong with grompp in gromacs 4.5.3</div></div></div></blockquote><div><br></div><div>The folder layout for the input files has changed. Make sure you have the files in the correct location for 4.5.3.</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div><br></div>
<div>2. when using g_density command , after processing data , gromacs 4.5.3 gives an error :</div><div><div>*** glibc detected *** double free or corruption (out): 0x00000000006d8ce0
***</div><div>Aborted</div></div><div><br></div><div>But, the same g_density with gromacs 4.0.7 and gromacs 3.3.3 works smoothly.</div></div></div></blockquote><div><br></div><div>That seems to be a problem in g_density. Please open a bug on <a href="http://bugzilla.gromacs.org">bugzilla.gromacs.org</a> with enough detail to reproduce the error.</div>
<div><br></div><div>Roland</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt">
<div><br></div><div>Any idea will be appreciated .</div><div>Sanku</div><div></div>
</div><br>
</div><br>--<br>
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