<div>Thank you. The environment variable did the trick.</div>
<div> </div>
<div>Delon</div>
<div><br><br> </div>
<div><span class="gmail_quote">On 4/19/07, <b class="gmail_sendername">Berk Hess</b> <<a href="mailto:hessb@mpip-mainz.mpg.de">hessb@mpip-mainz.mpg.de</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Delon Levi wrote:<br><br>> I have a run of GROMACS that uses the following cores:<br>> nb_kernel112
<br>> nb_kernel100<br>> nb_kernel110<br>> nb_kernel111<br>> nb_kernel101<br>><br>> All of these cores are basically running the same Coulombic/Van der<br>> Waals kernel. Sometimes there are 3 interactions in the inner loop
<br>> calculated, sometimes 9 (noted that with nb_kernel100 and nb_kernel101<br>> van der Waals is not calculated). What I want to do is just call<br>> nb_kernel110 (which does 1 interaction in the inner loop) and have the
<br>> data structures formatted so that only nb_kernel110 is called. Is<br>> there a relatively easy way to get the code to do this, or something<br>> equivalent where 1 simple core is called?<br><br>Not for your system.
<br>A non-zero last digit means solvent optimization, so you apparently<br>have water in your system. You can get rid of the solvent optimization<br>by setting the environment variable GMX_NO_SOLV_OPT<br>The second 0 means no LJ. This is because water H's (and maybe other
<br>atoms in your system) have no LJ. You can not avoid these loops,<br>unless you edit src/mdlib/ns.c to not check for the LJ parameters.<br><br>Berk.<br><br><br><br>><br>> Delon<br>><br>>------------------------------------------------------------------------
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