[CP2K-user] [CP2K:13809] unexpected printing breaks the ase-cp2k calculator

[Ole Schütt]

Hi Geng,

Thanks for your report. Unfortunately, there is no easy way to disabling 
the HINT messages. However, the following patch should ensure that they 
don't interfere with ASE anymore:

    
https://github.com/cp2k/cp2k/commit/0cf0ea739483600f75de7fdfd10fb26c8065453e

-Ole


On 2020-08-21 16:38, Sun Geng wrote:
> Dear CP2K users,
> 
> I encountered a problem with the ase-cp2k calculator when using the
> cp2k-v7.1.
> 
> Below is the error message, in which the cp2k_shell.psmp unexpectedly
> prints the message " HINT in environment.F:814 The compiler target
> flags (x86_avx2) used to build", and breaks the code in the python
> part.
> 
> Is there a way to disable the HINT message?
> Thanks.
> Geng
> 
> Sending:       &CELL
> Sending:          PERIODIC XYZ
> Sending:          A 1.300000000000000000e+01 0.000000000000000000e+00
> 0.000000000000000000e+00
> Sending:          B 0.000000000000000000e+00 1.300000000000000000e+01
> 0.000000000000000000e+00
> Sending:          C 0.000000000000000000e+00 0.000000000000000000e+00
> 1.424595599999999962e+01
> Sending:       &END CELL
> Sending:    &END SUBSYS
> Sending: &END FORCE_EVAL
> Sending: &GLOBAL
> Sending:    PREFERRED_DIAG_LIBRARY SL
> Sending:    PROJECT calculator/cp2k
> Sending:    PRINT_LEVEL LOW
> Sending: &END GLOBAL
> Sending: *END
> Received: * READY
> Sending: LOAD calculator/cp2k.inp calculator/cp2k.out
> Received: HINT in environment.F:814 The compiler target flags
> (x86_avx2) used to build
> Traceback (most recent call last):
>   File "opt_O2.py", line 37, in <module>
>     dyn.run(fmax=0.01)
>   File
> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/optimize/optimize.py",
> line 272, in run
>     return Dynamics.run(self)
>   File
> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/optimize/optimize.py",
> line 162, in run
>     for converged in Dynamics.irun(self):
>   File
> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/optimize/optimize.py",
> line 128, in irun
>     self.atoms.get_forces()
>   File
> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/atoms.py",
> line 754, in get_forces
>     forces = self._calc.get_forces(self)
>   File
> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/calculators/calculator.py",
> line 659, in get_forces
>     return self.get_property('forces', atoms)
>   File
> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/calculators/calculator.py",
> line 695, in get_property
>     self.calculate(atoms, [name], system_changes)
>   File
> "/u/home/g/gengsun/program/pycharms/gengs/cp2kcustomized/cp2k2.py",
> line 271, in calculate
>     self._create_force_env()
>   File
> "/u/home/g/gengsun/program/pycharms/gengs/cp2kcustomized/cp2k2.py",
> line 342, in _create_force_env
>     self._force_env_id = int(self._shell.recv())
> ValueError: invalid literal for int() with base 10: 'HINT in
> environment.F:814 The compiler target flags (x86_avx2) used to build'
> 
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