Author Topic: error run simulate  (Read 61 times)

moondog

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error run simulate
« on: February 28, 2020, 04:45:44 PM »
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

David Dubbeldam

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Re: error run simulate
« Reply #1 on: March 01, 2020, 09:40:13 AM »
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