<div dir="ltr"><br><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, Jun 8, 2013 at 12:59 PM, francesco oteri <span dir="ltr"><<a href="mailto:francesco.oteri@gmail.com" target="_blank">francesco.oteri@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">H Mark,<div>I had a similar problem recently and, eventually, I figured out the cause was the compiler version.</div>
<div>I was using gcc4.1 and my problem got solved using a more recent version. Actually, this issue </div>
<div>in the website is clearly stated. So, which compiler are you using?</div><div>Could you report an example of inconsistency?</div></div></blockquote><div><br></div><div style>That warning has been there many years, but AFAIK nobody ever identified the real problem (if it exists). Nevertheless, there is no excuse for using both GROMACS and such an old compiler! :-)</div>
<div style><br></div><div style>Mark</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><br></div><div>Francesco </div></div><div class="gmail_extra">
<div><div class="h5">
<br><br><div class="gmail_quote">2013/6/8 Mark Abraham <span dir="ltr"><<a href="mailto:mark.j.abraham@gmail.com" target="_blank">mark.j.abraham@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><br><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, Jun 8, 2013 at 1:44 AM, Mark Tianwu Zang <span dir="ltr"><<a href="mailto:zangtw@gmail.com" target="_blank">zangtw@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<div>I have inserted only a few lines after update() in md.c to monitor how forces change after every step. My codes are very simple, just like:</div>
<div> </div><div>for i=0 to md->nalloc</div>
<div><div> fprintf f[i][0], f[i][1], f[i][2]</div></div></div></blockquote><div><br></div><div>That seems like the hard way to do it, with nstfout available in the .mdp file. </div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><div><div>However, I found the results of my output become quite different after exporting GMX_NB_GENERIC=1, which means the forces calculated by generic kernel and interaction-specific kernel are not the same. I am a little confused now.. It this phenomena quite normal or I ignored something important?</div>
</div></div></blockquote><div><br></div><div>AFAIK the generic kernel should serve as a reference for the interaction-specific kernels. If not, there might a problem to fix. Hard to say without context.</div><div><br>
</div><div>Mark</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>
<div>Thanks a lot!</div><span><font color="#888888"><div>-Mark</div><div><br></div></font></span></div><div><br></div></div><span><font color="#888888">
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Cordiali saluti, Dr.Oteri Francesco
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