Adaptive training with SPaiNN error

[zlx275]

when i followed the section 3.10 of SHARC_4.0 tutorial. here is the ouput of driver.log

SAVEDIR set to /home/dell/zhulx/adaptive/traj/Singlet_2/TRAJ_00001/restart
HINT: total charge per multiplicity automatically assigned, please check ([1]).
You can set the charge in the QMin or input files manually for each multiplicity ("charge 0 +1 0 ...")
HINT: total charge per multiplicity automatically assigned, please check ([1]).
You can set the charge in the QMin or input files manually for each multiplicity ("charge 0 +1 0 ...")
HINT: total charge per multiplicity automatically assigned, please check ([1]).
You can set the charge in the QMin or input files manually for each multiplicity ("charge 0 +1 0 ...")
HINT: total charge per multiplicity automatically assigned, please check ([1]).
You can set the charge in the QMin or input files manually for each multiplicity ("charge 0 +1 0 ...")
HINT: total charge per multiplicity automatically assigned, please check ([1]).
You can set the charge in the QMin or input files manually for each multiplicity ("charge 0 +1 0 ...")
Traceback (most recent call last):
File "/home/dell/soft/sharc4-4.0/bin/SHARC_FALLBACK.py", line 306, in setup_interface
self._fallback_interface.setup_interface()
File "/home/dell/soft/sharc4-4.0/bin/SHARC_ASE_DB.py", line 140, in setup_interface
with InDir("QM"):
^^^^^^^^^^^
File "/home/dell/soft/sharc4-4.0/lib/utils.py", line 51, in enter
os.chdir(self.dir)
FileNotFoundError: [Errno 2] No such file or directory: 'QM'
Traceback (most recent call last):
File "/home/dell/soft/sharc4-4.0/bin/driver.py", line 288, in main
derived_int.setup_interface()
File "/home/dell/soft/sharc4-4.0/bin/SHARC_FALLBACK.py", line 306, in setup_interface
self._fallback_interface.setup_interface()
File "/home/dell/soft/sharc4-4.0/bin/SHARC_ASE_DB.py", line 140, in setup_interface
with InDir("QM"):
^^^^^^^^^^^
File "/home/dell/soft/sharc4-4.0/lib/utils.py", line 51, in enter
os.chdir(self.dir)
FileNotFoundError: [Errno 2] No such file or directory: 'QM'

SHARC_ASE_DB setup_interface called
Current working directory (before InDir): /home/dell/zhulx/adaptive/traj/Singlet_2/TRAJ_00001/QM/fallback_interface
Target InDir: QM, exists?: False
Traceback (most recent call last):
File "/home/dell/soft/sharc4-4.0/bin/driver.py", line 338, in
main()
File "/home/dell/soft/sharc4-4.0/bin/driver.py", line 288, in main
derived_int.setup_interface()
File "/home/dell/soft/sharc4-4.0/bin/SHARC_FALLBACK.py", line 306, in setup_interface
self._fallback_interface.setup_interface()
File "/home/dell/soft/sharc4-4.0/bin/SHARC_ASE_DB.py", line 140, in setup_interface
with InDir("QM"):
^^^^^^^^^^^
File "/home/dell/soft/sharc4-4.0/lib/utils.py", line 51, in enter
os.chdir(self.dir)
FileNotFoundError: [Errno 2] No such file or directory: 'QM'

Please help me resolve this mistake.

Thanks,
Jrue

[zlx275]

the following three lines of output are what i got by adding debug code in the SHARC_ASE_DB.py

SHARC_ASE_DB setup_interface called
Current working directory (before InDir): /home/dell/zhulx/adaptive/traj/Singlet_2/TRAJ_00001/QM/fallback_interface
Target InDir: QM, exists?: False

[smausenberger]

This is a bug in the setup process of ASE_DB. We made some changes to this interface before the release, and it looks like I didn't test the setup routines thoroughly.

I'll fix this soon. In the meantime, you can work around the issue by manually creating the QM directory and copying the template and resources files from the child there (most likely ORCA in your case).

[zlx275]

(sharc4.0) [dell@node01 TRAJ_00001]$ ls
QM geom input restart run.sh veloc

The QM folder was generated through SHARC/setup_traj.py, however, i think this error was caused by "InDir(QM)" in another interface.

[smausenberger]

Yes setup_traj.py creates a QM directory, but ASE_DB needs a QM directory inside QM. QM/QM/ORCA.template
And in the QM directory that setup_traj creates must be the ASE_DB.template QM/ASE_DB.template

[zlx275]

ok, understood, thanks a lot

[zlx275]

i just created a QM directory inside QM, QM/QM/ORCA.template

but it didn't work, thanks

[smausenberger]

Could you upload your logfile?

[zlx275]

ok

TRAJ_00002.zip

[smausenberger]

FileNotFoundError: '../spainn/runs/init2/best_model' does not exist!
Check your SPAINN.resources, maybe define an absolute path to the model to prevent this kind of errors.

[zlx275]

ok, i try

[zlx275]

TRAJ_00001.zip please help me check this logfile

[smausenberger]

This looks like the ORCA job did not finish. Can you check the ORCA log in your scratchdir?

[zlx275]

ok, ORCA job did not finish, i can fix it first

[zlx275]

i just fixed the ORCA calculation problems, but there is a new problem

please help me check this logfile

TRAJ_00003.zip

[smausenberger]

ERROR: Determined last step (0) from savedir and specified step (2) do not fit!
Delete all STEP files in the SAVE directories