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On 11/04/2012 7:28 AM, Dmitry Nerukh wrote:
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<p class="MsoNormal">Hi,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">When using MPI, how do I calculate the
local atom number from the global one? The code given here<o:p></o:p></p>
<p class="MsoNormal"><a moz-do-not-send="true"
href="http://www.gromacs.org/Developer_Zone/Programming_Guide/Programmer%27s_Guide#local_index">http://www.gromacs.org/Developer_Zone/Programming_Guide/Programmer%27s_Guide#local_index</a><o:p></o:p></p>
<p class="MsoNormal">does not work for the latest gromacs 4.5.5
which I need. Also, if I understand correctly, the given code
only works for domain decomposition. I need a universal
method… Thanks!<o:p></o:p></p>
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<br>
Then you'll have to see how particle decomposition (and current DD)
does it by looking at the code. It won't be any harder than the
snippet there suggests. Of course, a static guide will go out of
date as the code changes.<br>
<br>
<blockquote cite="mid:000001cd1760$d8811590$898340b0$@aston.ac.uk"
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">My ultimate goal is to hack mdrun such that
I can output only a few atoms’ positions and velocities, say
atoms 0,1, and 3, but fairly frequently (say, every 10 steps).</p>
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<br>
nstxtcout, xtc_precision and xtc_grps can solve this problem
already.<br>
<br>
Mark<br>
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