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.gathernd(DANG,self.dalink)
UnboundLocalError: local variable 'DANG_' referenced before assignment
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.