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General Questions and Answers / VNL for LAMMPS

« on: April 5, 2016, 19:29 »

Hello,

I am trying to figure out how to use VNL to visualize calculations from Lammps. Here is the error message I received:

Traceback (most recent call last):
  File "./zipdir/NL/GUI/MainWindow/LabFloor/LabFloorModel.py", line 240, in load
  File "/Applications/Virtual NanoLab 2014.3.app/Contents/Resources/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/AddOns/LAMMPSPlugins/Filters/LAMMPSLabFloorPlugin.py", line 58, in load
    data = reader.getTrajectory(filename)
  File "/Applications/Virtual NanoLab 2014.3.app/Contents/Resources/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/AddOns/LAMMPSPlugins/Filters/LAMMPSReader.py", line 457, in getTrajectory
    analysis_object._append(ase_atoms_interface, time=float(time.inUnitsOf(Units.fs)), step=frame_index)
  File "./zipdir/NL/Dynamics/MolecularDynamics/MDTrajectory.py", line 108, in _append
  File "./zipdir/NL/Dynamics/ASEAtomsInterface.py", line 264, in get_forces
  File "./zipdir/NL/Dynamics/ASEAtomsInterface.py", line 142, in _update
  File "/Applications/Virtual NanoLab 2014.3.app/Contents/Resources/Frameworks/Python.framework/Versions/2.7/lib/python2.7/site-packages/AddOns/LAMMPSPlugins/Filters/LAMMPSReader.py", line 477, in _getPotentialEnergy
    raise NLValueError('The LAMMPS log file contains fewer potential energy values than snapshots in the trajectory.')
NLValueError: The LAMMPS log file contains fewer potential energy values than snapshots in the trajectory.

The example I ran is from the EAM example with the distribution.

I was using the lammps version, 10 August 2015.  The VNL is version 2014.3, Mac OS:

System information
Build: 2014.3.ac46a6e
Platform: Darwin
Python 2.7.2
Qt 4.8.5
PyQt 4.10.3
3D graphics - OpenGL
Vendor: Intel
GPU: Intel(R) Iris(TM) Graphics 6100
Version: OpenGL 2.1 INTEL-10.6.33
Shading language version: 1.20
License
Source: Local

Greatly appreciate your time!

Best regards,

Paul