Hi,
I'm running a simulation with raspa2
my simulation input is
SimulationType MonteCarlo
NumberOfCycles 10000
NumberOfInitializationCycles 5000
PrintEvery 1000
RestartFile no
Forcefield UFF
CutOff 12.00
Framework 0
FrameworkName ZIF-8
UnitCells 2 2 2
ExternalTemperature 298.0
ExternalPressure 10000000.0
Movies yes
WriteMoviesEvery 1000
Component 0 MoleculeName RFP
MoleculeDefinition Drugs
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
SwapProbability 1.0
CreateNumberOfMolecules 0
and UFF force field il correctly in raspa-dir
I obtain this error
Process Process-1:
Traceback (most recent call last):
File "/usr/lib/python3.5/multiprocessing/process.py", line 249, in _bootstrap
self.run()
File "/usr/lib/python3.5/multiprocessing/process.py", line 93, in run
self._target(*self._args, **self._kwargs)
File "/usr/local/lib/python3.5/dist-packages/RASPA2-2.0.3-py3.5-linux-x86_64.egg/RASPA2/raspa2.py", line 119, in _script_subprocess
libraspa = cdll.LoadLibrary(os.path.join(libraspa_dir, libraspa_file))
File "/usr/lib/python3.5/ctypes/__init__.py", line 425, in LoadLibrary
return self._dlltype(name)
File "/usr/lib/python3.5/ctypes/__init__.py", line 347, in __init__
self._handle = _dlopen(self._name, mode)
OSError: /usr/local/lib/python3.5/dist-packages/RASPA2-2.0.3-py3.5-linux-x86_64.egg/RASPA2/simulations/lib/libraspa2.py: invalid ELF header
How could I fix it?
regards
Alberto
Since I see some python stuff, so it is probably that you are using the numat-code (https://github.com/numat/RASPA2).
You could ask them about their additional python routines.
Our version is strictly C, and is at: https://github.com/iraspa/raspa2
Hi David!
I see that the https://github.com/iraspa/raspa2 repo (now) contains the Python interface originally developed by numat. Does it mean that the C and Python functionalities have been integrated?
I keep getting inconsistent outputs from the C and Python interfaces, but maybe I am doing something wrong.
It is the same version, but I have no idea about the python part or how it works. So for any questions, you will need to ask Numat.