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

[Mark Abraham]

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 $command
`$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.

Mark