Vasilisa Chupina @ on
I can’t get LAMMPS output files
I’m trying to run a simulation of Nylon (PA6) using z-matrix. So it works when I try to get structure output only, but in case of LAMMPS output files it makes an error like that:
problem launching job:
program finished: exit code is 1
/apps/polymod/r356/rappture/../bin/polymod.rb:57:in ‘run_cmd’ : Traceback (most recent call last: (RuntimeE) File “/apps/polymod/r356/rappture/../bin/main.py”, line 1, in
File “/apps/polymod/r356/bin/data4Lammps.py”, line 5, in ..blahblahblah..
ZeroDivisionError: integer division or modulo by zero from user/lib/ruby/1.8/open3.rb:86:in ‘popen3’ from /apps/polymod/r356/rappture/../bin/polymod.rb:45:in ‘run_cmd’ from /apps/polymod/r356/rappture/../bin/polymod.rb:681