运行的时候，报错内容类似如下（文件夹位置可能不一样）：

Traceback (most recent call last):
  File "/usr/local/adf2017.109/scripting/ase/md.py", line 97, in <module>
    main()
  File "/usr/local/adf2017.109/scripting/ase/md.py", line 90, in main
    dyn.run(steps=args.nSteps)
  File "/usr/local/adf2017.109/bin/python3.5/lib/python3.5/site-packages/ase/md/md.py", line 33, in run
    f = self.atoms.get_forces(md=True)
  File "/usr/local/adf2017.109/bin/python3.5/lib/python3.5/site-packages/ase/atoms.py", line 732, in get_forces
    forces = self._calc.get_forces(self)
  File "/usr/local/adf2017.109/bin/python3.5/lib/python3.5/site-packages/ase/calculators/calculator.py", line 429, in get_forces
    return self.get_property('forces', atoms)
  File "/usr/local/adf2017.109/bin/python3.5/lib/python3.5/site-packages/ase/calculators/scm.py", line 87, in get_property
    self.read_energy_and_gradients()
  File "/usr/local/adf2017.109/bin/python3.5/lib/python3.5/site-packages/ase/calculators/scm.py", line 156, in read_energy_and_gradients
    self.results['energy'] = get_floats_from_string(output)[0] * self.energyConversionFactor
IndexError: list index out of range
no such variable
    (read trace on "::env(SCM_RESULTDIR)")
    invoked from within
"set resultdir $::env(SCM_RESULTDIR)"
    (procedure "FixASESDF" line 4)
    invoked from within
"FixASESDF $fn [lindex $argv $asesdfpos] "
    (procedure "GetResultsPerFile" line 31)
    invoked from within
"GetResultsPerFile $resultfile $help"
    (procedure "GetResults" line 14)
    invoked from within
"GetResults $resultfile $help"
    (procedure "MainDriver" line 15)
    invoked from within
"MainDriver"
    (file "/usr/local/adf2017.109/bin/adfreport.tcl/adfreport.tcl" line 110)

如果是通过图形界面提交任务，应该不会出现这个错误。如果是通过命令行提交，如此报错，那么解决办法：

在环境变量里面，增加一个：export SCM_RESULTDIR=${pwd}

修改环境变量，参考软件的安装过程：正式版的安装、维护与升级