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

[Sun Geng]

Dear Ole,
Thank you very much,
This is very helpful.

Best,

Geng

在2020年8月23日星期日 UTC-7 上午4:33:36<Ole Schütt> 写道：

> 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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> > 
> https://groups.google.com/d/msgid/cp2k/93a8e584-7732-40e3-926a-be8c2f87ae92n%40googlegroups.com
> > [1].
> > 
> > 
> > Links:
> > ------
> > [1]
> > 
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