[gmx-users] genbox + python bug?

Marcelo Depólo marcelodepolo at gmail.com
Fri Mar 13 17:46:27 CET 2015


Hey,

I have a python script running gmx commands (version 4.6.7) until the
following:



*if systype == 'system_1' or systype == 'system_2':    genboxcommand =
"aprun -n 1 genbox_mpi -cs spc216.gro -cp " + prefix + ".min0.gro -p " +
prefix + ".top -o " + prefix + ".wat.gro -maxsol " + str(water+ion) + ""
os.system(genboxcommand)*

And I get the following:


*Invalid command line argument:--cp*

As you can see, the -cp flag is correct at the command, but inside the
script it is read as '--cp' for some reason. Also, other gmx commands run
just fine before the crash. This might be a synergetic bug from python and
genbox?

Does anyone has a suggestion?
-- 
Marcelo Depólo Polêto
B.Sc. Biochemistry - University of Viçosa (Brazil)


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