[gmx-developers] local atom number from global atom number

[Dmitry Nerukh]

Hi,

 

When using MPI, how do I calculate the local atom number from the global
one?  The code given here

http://www.gromacs.org/Developer_Zone/Programming_Guide/Programmer%27s_Guide
#local_index

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!

 

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).

 

Dmitry.

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20120410/f335f9f8/attachment.html>