[gmx-users] Re: mdrun -nosum still complains that 15 % of > the runtime was spent communicating energies

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jul 29 13:34:40 CEST 2009

chris.neale at utoronto.ca wrote:

>> Perhaps assigning the result of this to a variable and printing it
>> before executing it would help confirm that -nosum really was there.
> I am not sure what you mean... the while line as a variable? I'm pretty 
> sure that -nosum is there.

I meant to suggest including in the script

command="mpirun mdrun -youroptions"
print $command

or similar. Then the output can tell you what the state of the 
environment was when the command was issued, which can help you 
troubleshoot things.


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