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RASPA => General => Topic started by: moondog on February 28, 2020, 04:45:44 PM

Title: error run simulate
Post by: moondog on February 28, 2020, 04:45:44 PM
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/", line 249, in _bootstrap
  File "/usr/lib/python3.5/multiprocessing/", 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/", line 119, in _script_subprocess
    libraspa = cdll.LoadLibrary(os.path.join(libraspa_dir, libraspa_file))
  File "/usr/lib/python3.5/ctypes/", line 425, in LoadLibrary
    return self._dlltype(name)
  File "/usr/lib/python3.5/ctypes/", 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/ invalid ELF header

How could I fix it?

Title: Re: error run simulate
Post by: David Dubbeldam 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 (
You could ask them about their additional python routines.
Our version is strictly C, and is at:
Title: Re: error run simulate
Post by: neumannrf on September 10, 2020, 02:20:26 PM
Hi David!
I see that the 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.
Title: Re: error run simulate
Post by: David Dubbeldam on September 25, 2020, 10:46:35 AM
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.