[ase-users] Fwd: EIQMMM with turbomole stops

[Daria Tombolelli]

Hi,

Thank you for your reply.

For some reason turbomole was not able to read the charges file (pc.txt)
because in the file it was written:

$point_charges nocheck list

I changed it in the ase/calculators/turbomole.py in the function
set_point_charged
> pcfile.write('$pointcharges\n')

Might be that the version of Turbomole is the problem?

Best,
Daria


On Mon, 4 Nov 2019 at 10:18, Asmus Ougaard Dohn <asod at hi.is> wrote:

> Hello Daria,
>
> It looks like the point charge file generated by ASE is not read in
> properly by turbomole. Have you had a look at it?
>
> Best,
>
> Asmus
> ------------------------------
> *From:* ase-users-bounces at listserv.fysik.dtu.dk <
> ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Daria Tombolelli
> via ase-users <ase-users at listserv.fysik.dtu.dk>
> *Sent:* Monday, November 4, 2019 8:11 AM
> *To:* ase-users at listserv.fysik.dtu.dk <ase-users at listserv.fysik.dtu.dk>
> *Subject:* [ase-users] Fwd: EIQMMM with turbomole stops
>
>
> Hi all,
>
> I am running some test for turbomole with ASE, to run QM/MM calculations
> of a water dimer, that I took from here:
> https://gitlab.com/ase/ase/blob/master/ase/test/turbomole/turbomole_qmmm.py
>
> When using calculators from line 26 to 30
>
>         EIQMMM([0, 1, 2], Turbomole(**qm_par), TIP3P(), interaction),        EIQMMM([3, 4, 5], Turbomole(**qm_par), TIP3P(), interaction,               vacuum=3.0),        EIQMMM([0, 1, 2], Turbomole(**qm_par), TIP3P(), interaction,               vacuum=3.0)]
>
>
> I get this error:
>
> TM command: "define" successfully executed
> TM command: "kdg" successfully executed
> TM command: "kdg" successfully executed
> TM command: "sdg" successfully executed
> TM command: "sdg" successfully executed
> TM command: "sdg" successfully executed
> TM command: "kdg" successfully executed
> Traceback (most recent call last):
>   File "turbomole_qmmm.py", line 44, in <module>
>     E.append(dimer.get_potential_energy())
>   File
> "/net/work/tombolelli/QMML/ase_env/lib64/python3.6/site-packages/ase/atoms.py",
> line 671, in get_potential_energy
>     energy = self._calc.get_potential_energy(self)
>   File
> "/net/work/tombolelli/QMML/ase_env/lib64/python3.6/site-packages/ase/calculators/calculator.py",
> line 618, in get_potential_energy
>     energy = self.get_property('energy', atoms)
>   File
> "/net/work/tombolelli/QMML/ase_env/lib64/python3.6/site-packages/ase/calculators/calculator.py",
> line 668, in get_property
>     self.calculate(atoms, [name], system_changes)
>   File
> "/net/work/tombolelli/QMML/ase_env/lib64/python3.6/site-packages/ase/calculators/qmmm.py",
> line 191, in calculate
>     qmenergy = self.qmatoms.get_potential_energy()
>   File
> "/net/work/tombolelli/QMML/ase_env/lib64/python3.6/site-packages/ase/atoms.py",
> line 671, in get_potential_energy
>     energy = self._calc.get_potential_energy(self)
>   File
> "/net/work/tombolelli/QMML/ase_env/lib64/python3.6/site-packages/ase/calculators/turbomole.py",
> line 1949, in get_potential_energy
>     execute(self.calculate_energy)
>   File
> "/net/work/tombolelli/QMML/ase_env/lib64/python3.6/site-packages/ase/calculators/turbomole.py",
> line 71, in execute
>     raise err
>   File
> "/net/work/tombolelli/QMML/ase_env/lib64/python3.6/site-packages/ase/calculators/turbomole.py",
> line 69, in execute
>     raise RuntimeError(message)
> RuntimeError: TM command "dscf" execution failed with error:
>  dscf ended abnormally
> program stopped.
>
> See file ASE.TM.dscf.out for details.
>
> The last lines of the TM command: ASE.TM.dscf.out are:
>
>  1e-integrals will be neglected if expon. factor < 0.175893E-09
>
>  i/o-error : input variable is not real
>
>
>  WARNING : <rdebbs> could not read properly from string
> nocheck list
>
>
>  i/o-error : input variable is not real
>
>
>  WARNING : <rdebbs> could not read properly from string
> nocheck list
>
>
>  i/o-error : input variable is not real
>
>
>  WARNING : <rdebbs> could not read properly from string
> nocheck list
>
>
>  i/o-error : input variable is not real
>
>
>  WARNING : <rdebbs> could not read properly from string
> nocheck list
>
>
>  <ptchrd> : input error while reading point charges
>
>
>  MODTRACE: no modules on stack
>
>  fatal erro in ptchrd.
>  dscf ended abnormally
>
> What could the problem be?
>
> Best regards,
> Daria
>
> --
> Dr. Daria Tombolelli
> Technische Universität Berlin
> Fakultät II
> Institut für Chemie
> Sekretariat PC 14
> Straße des 17. Juni 135
> 10623 Berlin
>
> E-Mail: daria.tombolelli(at)tu-berlin.de
>
> <http://it.linkedin.com/in/dariatombolelli1987>
> Researchgate <https://www.researchgate.net/profile/Daria_Tombolelli>
>
> Raum: SE-RH 108
>
> wiss. Mitarbeiterin in der Arbeitsgruppe Prof. Dr. M. Mroginski
> http://www.modeling.tu-berlin.de
> <http://www.modeling.tu-berlin.de/menue/modellierung_biomolekularer_systeme/>
>
>
>
>
>

-- 
Dr. Daria Tombolelli
Technische Universität Berlin
Fakultät II
Institut für Chemie
Sekretariat PC 14
Straße des 17. Juni 135
10623 Berlin

E-Mail: daria.tombolelli(at)tu-berlin.de

<http://it.linkedin.com/in/dariatombolelli1987>
Researchgate <https://www.researchgate.net/profile/Daria_Tombolelli>

Raum: SE-RH 108

wiss. Mitarbeiterin in der Arbeitsgruppe Prof. Dr. M. Mroginski
http://www.modeling.tu-berlin.de
<http://www.modeling.tu-berlin.de/menue/modellierung_biomolekularer_systeme/>
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