[CP2K-user] unexpected printing breaks the ase-cp2k calculator
Sun Geng
gengs... at gmail.com
Fri Aug 21 14:38:39 UTC 2020
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'
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200821/87d090b0/attachment.htm>
More information about the CP2K-user
mailing list