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<div class="moz-cite-prefix">Hi,<br>
<br>
If rlist=1, you should have access to all pairs up to 1 nm.<br>
<br>
One more question:<br>
You do check/print the pairs on all ranks, not only on the master
rank?<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 08/28/2015 08:15 PM, Xingcheng Lin wrote:<br>
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<div>Hi Berk,<br>
<br>
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Yes, I think I was calling that after the coordinate
communication. The place where I code it in is after
the command:<br>
<br>
if (bDoForces)<br>
{<br>
post_process_forces(fplog, cr, step, nrnb,
wcycle,<br>
top, box, x, f, vir_force, mdatoms, graph,
fr, vsite,<br>
flags);<br>
}<br>
<br>
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After that I use a <br>
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if(bNS){<br>
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if (DOMAINDECOMP(cr)){<br>
<br>
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to make sure it is done every neighboring list step.<br>
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Is this correct? BTW, I was coding that in gromacs4.6.3
version (this is for historical reason because I have coded
other unrelated things in other files).<br>
<br>
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I have checked that the ga2la_get_home in the first loop find
all ai atoms, but the second loop ga2la_get missed some aj
atoms. One of the reasons I guess is because the missing atom
pairs are too far apart (but less than 6 angstroms) in Cartesian
space from each other, so that even by including all cells of
the home node it still could not find it. That could be a
problem, but I don't know exactly how -dd find this pair partner
in its neighboring cells.
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<div>Thank you,<br>
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<div>Xingcheng<br>
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<div class="gmail_extra"><br>
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