Dear Ole,<div>Thank you very much,</div><div>This is very helpful.</div><div><br></div><div>Best,</div><div><br>Geng<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年8月23日星期日 UTC-7 上午4:33:36<Ole Schütt> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Geng,
<br>
<br>Thanks for your report. Unfortunately, there is no easy way to disabling
<br>the HINT messages. However, the following patch should ensure that they
<br>don't interfere with ASE anymore:
<br>
<br>
<br><a href="https://github.com/cp2k/cp2k/commit/0cf0ea739483600f75de7fdfd10fb26c8065453e" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/cp2k/cp2k/commit/0cf0ea739483600f75de7fdfd10fb26c8065453e&source=gmail&ust=1598291757446000&usg=AFQjCNFUaQLB3d9__Dw2w4U4dUtBmwkvXQ">https://github.com/cp2k/cp2k/commit/0cf0ea739483600f75de7fdfd10fb26c8065453e</a>
<br>
<br>-Ole
<br>
<br>
<br>On 2020-08-21 16:38, Sun Geng wrote:
<br>> Dear CP2K users,
<br>>
<br>> I encountered a problem with the ase-cp2k calculator when using the
<br>> cp2k-v7.1.
<br>>
<br>> Below is the error message, in which the cp2k_shell.psmp unexpectedly
<br>> prints the message " HINT in environment.F:814 The compiler target
<br>> flags (x86_avx2) used to build", and breaks the code in the python
<br>> part.
<br>>
<br>> Is there a way to disable the HINT message?
<br>> Thanks.
<br>> Geng
<br>>
<br>> Sending: &CELL
<br>> Sending: PERIODIC XYZ
<br>> Sending: A 1.300000000000000000e+01 0.000000000000000000e+00
<br>> 0.000000000000000000e+00
<br>> Sending: B 0.000000000000000000e+00 1.300000000000000000e+01
<br>> 0.000000000000000000e+00
<br>> Sending: C 0.000000000000000000e+00 0.000000000000000000e+00
<br>> 1.424595599999999962e+01
<br>> Sending: &END CELL
<br>> Sending: &END SUBSYS
<br>> Sending: &END FORCE_EVAL
<br>> Sending: &GLOBAL
<br>> Sending: PREFERRED_DIAG_LIBRARY SL
<br>> Sending: PROJECT calculator/cp2k
<br>> Sending: PRINT_LEVEL LOW
<br>> Sending: &END GLOBAL
<br>> Sending: *END
<br>> Received: * READY
<br>> Sending: LOAD calculator/cp2k.inp calculator/cp2k.out
<br>> Received: HINT in environment.F:814 The compiler target flags
<br>> (x86_avx2) used to build
<br>> Traceback (most recent call last):
<br>> File "opt_O2.py", line 37, in <module>
<br>> dyn.run(fmax=0.01)
<br>> File
<br>> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/optimize/optimize.py",
<br>> line 272, in run
<br>> return Dynamics.run(self)
<br>> File
<br>> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/optimize/optimize.py",
<br>> line 162, in run
<br>> for converged in Dynamics.irun(self):
<br>> File
<br>> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/optimize/optimize.py",
<br>> line 128, in irun
<br>> self.atoms.get_forces()
<br>> File
<br>> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/atoms.py",
<br>> line 754, in get_forces
<br>> forces = self._calc.get_forces(self)
<br>> File
<br>> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/calculators/calculator.py",
<br>> line 659, in get_forces
<br>> return self.get_property('forces', atoms)
<br>> File
<br>> "/u/home/g/gengsun/anaconda3/lib/python3.7/site-packages/ase/calculators/calculator.py",
<br>> line 695, in get_property
<br>> self.calculate(atoms, [name], system_changes)
<br>> File
<br>> "/u/home/g/gengsun/program/pycharms/gengs/cp2kcustomized/cp2k2.py",
<br>> line 271, in calculate
<br>> self._create_force_env()
<br>> File
<br>> "/u/home/g/gengsun/program/pycharms/gengs/cp2kcustomized/cp2k2.py",
<br>> line 342, in _create_force_env
<br>> self._force_env_id = int(self._shell.recv())
<br>> ValueError: invalid literal for int() with base 10: 'HINT in
<br>> environment.F:814 The compiler target flags (x86_avx2) used to build'
<br>>
<br>> --
<br>> You received this message because you are subscribed to the Google
<br>> Groups "cp2k" group.
<br>> To unsubscribe from this group and stop receiving emails from it, send
<br>> an email to <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>.
<br>> To view this discussion on the web visit
<br>> <a href="https://groups.google.com/d/msgid/cp2k/93a8e584-7732-40e3-926a-be8c2f87ae92n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/93a8e584-7732-40e3-926a-be8c2f87ae92n%2540googlegroups.com&source=gmail&ust=1598291757447000&usg=AFQjCNGlOjo9vsWZWoL_3YmHhXrEUltyfg">https://groups.google.com/d/msgid/cp2k/93a8e584-7732-40e3-926a-be8c2f87ae92n%40googlegroups.com</a>
<br>> [1].
<br>>
<br>>
<br>> Links:
<br>> ------
<br>> [1]
<br>> <a href="https://groups.google.com/d/msgid/cp2k/93a8e584-7732-40e3-926a-be8c2f87ae92n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/93a8e584-7732-40e3-926a-be8c2f87ae92n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1598291757447000&usg=AFQjCNFyGpAL-mFy2A3VypPAeu-TfA3tkw">https://groups.google.com/d/msgid/cp2k/93a8e584-7732-40e3-926a-be8c2f87ae92n%40googlegroups.com?utm_medium=email&utm_source=footer</a>
<br></blockquote></div>