<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 style>That seems like the hard way to do it, with nstfout available in the .mdp file. </div><div style><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 style>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 style>Mark</div><div style><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 class="HOEnZb"><font color="#888888"><div>-Mark</div><div><br></div></font></span></div><div><br></div></div>
<br>--<br>
gmx-developers mailing list<br>
<a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-developers" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-developers</a><br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-developers-request@gromacs.org">gmx-developers-request@gromacs.org</a>.<br></blockquote></div><br></div></div>