Hi everyone,
I have successfully compiled and installed a static local version of LAMMPS with python pkg on the cluster following the instructions on this webpage.
However I cannot run the ASE example using ase.calculators.lammpslib.LAMMPSlib
The error codes are following:
Traceback (most recent call last):
File “ase_test.py”, line 15, in
print("Energy ", NiH.get_potential_energy())
File “~/.local/lib/python3.8/site-packages/ase/atoms.py”, line 731, in get_potential_energy
energy = self._calc.get_potential_energy(self)
File “~/.local/lib/python3.8/site-packages/ase/calculators/calculator.py”, line 709, in get_potential_energy
energy = self.get_property(‘energy’, atoms)
File “~/.local/lib/python3.8/site-packages/ase/calculators/calculator.py”, line 737, in get_property
self.calculate(atoms, [name], system_changes)
File “~/.local/lib/python3.8/site-packages/ase/calculators/lammpslib.py”, line 356, in calculate
self.propagate(atoms, properties, system_changes, 0)
File “~/.local/lib/python3.8/site-packages/ase/calculators/lammpslib.py”, line 377, in propagate
self.start_lammps()
File “~/.local/lib/python3.8/site-packages/ase/calculators/lammpslib.py”, line 630, in start_lammps
self.lmp = lammps(self.parameters.lammps_name, self.cmd_args,
File “~/.local/lib/python3.8/site-packages/lammps/core.py”, line 150, in init
self.lib = CDLL(libpath,RTLD_GLOBAL)
File “/projects/community/python/3.8.5/gc563/lib/python3.8/ctypes/init.py”, line 373, in init
self._handle = _dlopen(self._name, mode)
OSError: liblammps.so: cannot open shared object file: No such file or directory
Modules I am loading:
module use /projects/community/modulefiles
module load intel/17.0.4 python/3.8.5-gc563
Any suggestions to solve this issue?