[gmx-users] Re: mdrun -nosum still complains that 15 % of > the runtime was spent communicating energies
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"
or similar. Then the output can tell you what the state of the
environment was when the command was issued, which can help you
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