[gmx-developers] Restarting with different parallel configuration

Josh McCoy mccoyjo at cs.earlham.edu
Mon Aug 23 19:06:32 CEST 2004


I am not sure if this is the correct list for this question, but it seems to be 
a good match for this list.  Is there a method to take the output or checkpoint 
files (I use .trr) from a parallel run of gromacs and use it as input for 
another parallel run that has a different number of nodes?  The goal is to 
create a method to make gromacs runs more robust when running on a cluster 
environment in which the number of nodes is dynamic over time.  Any help would 
be greatly appreciated.

Josh McCoy
Earlham College Cluster Computing Lab

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