fenggo/I-ReaxFF

UnboundLocalError: local variable 'DANG_' referenced before assignment

similt opened this issue · 0 comments

I am getting below error when I ran example given in the User Menu
2022-08-28 16:23:45.773614: W tensorflow/stream_executor/platform/default/dso_loader.cc:64] Could not load dynamic library 'libcudart.so.11.0'; dlerror: libcudart.so.11.0: cannot open shared object file: No such file or directory
2022-08-28 16:23:45.773687: I tensorflow/stream_executor/cuda/cudart_stub.cc:29] Ignore above cudart dlerror if you do not have a GPU set up on your machine.

  • initial variable read from: ffield.
  • check parameters if reasonable ...
  • generating links ...
  • building graph ...
    Traceback (most recent call last):
    File "/home/user/md/I-ReaxFF/example/simil.py", line 5, in
    rn. run(learning_rate=1.0e-4,step=1000000,print_step=10,writelib=1000)
    File "/data1/user/anaconda3/lib/python3.9/site-packages/irff-1.4.1-py3.9-linux-x86_64.egg/irff/reax.py", line 1787, in run
    self.initialize()
    File "/data1/user/anaconda3/lib/python3.9/site-packages/irff-1.4.1-py3.9-linux-x86_64.egg/irff/reax.py", line 322, in initialize
    self.build_graph()
    File "/data1/user/anaconda3/lib/python3.9/site-packages/irff-1.4.1-py3.9-linux-x86_64.egg/irff/reax.py", line 478, in build_graph
    self.get_atom_energy()
    File "/data1/user/anaconda3/lib/python3.9/site-packages/irff-1.4.1-py3.9-linux-x86_64.egg/irff/reax.py", line 644, in get_atom_energy
    self.Dang= tf.gather_nd(DANG_,self.dalink)
    UnboundLocalError: local variable 'DANG_' referenced before assignment