unexpected printing breaks the ase-cp2k calculator

[Sun Geng]

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'

[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

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[Sun Geng]

Dear Ole,

Thank you very much,

This is very helpful.

Best,

Geng