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amirhajibabaei / AutoForce

Sparse Gaussian Process Potentials
MIT License
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SocketCalculator error #35

Open lpham01 opened 3 weeks ago

lpham01 commented 3 weeks ago

File "/home/manager/anaconda3/envs/autoforce/lib/python3.8/site-packages/ase/calculators/calculator.py", line 709, in get_potential_energy energy = self.get_property('energy', atoms) File "/home/manager/anaconda3/envs/autoforce/lib/python3.8/site-packages/ase/calculators/calculator.py", line 737, in get_property self.calculate(atoms, [name], system_changes) File "/home/manager/anaconda3/envs/autoforce/lib/python3.8/site-packages/theforce/calculator/socketcalc.py", line 72, in calculate raise RuntimeError('SocketCalculator failed! ' RuntimeError: SocketCalculator failed! Check if the ab initio calculator works properly.

When I tried to run AutoForce example using SocketCalculator I get this error message. Could you please suggest the solution to solve this problem?

amirhajibabaei commented 3 weeks ago

Hi @lpham01, can you please let us know which example? In most these cases, the problem lies with the underling DFT calculator. I also suggest you to try out the example on examples/server folder for simple testing of the socket calculator. Feel free to replace the calc in calc.py with your favorite in case you don't have VASP installed.