[CP2K-user] [CP2K:13397] Re: Getting cp2k to work with ASE

[Hasan Al-Mahayni]

The error is this:

Traceback (most recent call last):
  File "run.py", line 6, in <module>
    calc = CP2K()
  File
"/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py",
line 180, in __init__
    self._shell = Cp2kShell(self.command, self._debug)
  File
"/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py",
line 454, in __init__
    assert 'cp2k_shell' in command
AssertionError
/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py:486:
RuntimeWarning: CP2K-shell not ready, sending SIGTERM.
  warn("CP2K-shell not ready, sending SIGTERM.", RuntimeWarning)
Exception ignored in: <function Cp2kShell.__del__ at 0x7f885d5145f0>
Traceback (most recent call last):
  File
"/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py",
line 487, in __del__
    self._child.terminate()
AttributeError: 'NoneType' object has no attribute 'terminate'

On Tue, May 26, 2020 at 2:06 PM Hasan Al-Mahayni <hasanal... at gmail.com>
wrote:

> Hi again,
>
> So the path seems to be this
>
> /cvmfs/
> soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua
> :
>
> So i did this command, then i ran the python commands
>
> export ASE_CP2K_COMMAND="mpirun -np 2 /cvmfs/
> soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua
> "
>
> And it gave me the same error, so i did this:
>
> export ASE_CP2K_COMMAND="mpirun -np 2 -mca btl ^openib /cvmfs/
> soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua
> "
>
> And then the python commands, gives me the same error "Assertion error"...
>
>
>
>
> On Tue, May 26, 2020 at 5:16 AM Maxime Van den Bossche <
> maxime.cp.... at gmail.com> wrote:
>
>> @Hasan: you need to replace "/path/to/cp2k_shell.popt" with the actual
>> path
>> to the cp2k_shell.popt executable on your (remote) machine. That path
>> depends
>> on how CP2K was installed. If you compiled CP2K yourself, just look in
>> the "exe"
>> directory of your main CP2K folder, as described here:
>> https://www.cp2k.org/howto:compile
>> If you didn't compile CP2K yourself, ask your system administrator.
>>
>> @Yuvam: ASE just provides a Python framework/interface; if you want GPU
>> acceleration in CP2K you first need to compile with CUDA support:
>> https://www.cp2k.org/howto:compile_with_cuda
>> For GPU/CUDA-specific questions, however, better start a separate thread.
>>
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>>
>
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