[ase-users] Fwd: EIQMMM with turbomole stops

Asmus Ougaard Dohn asod at hi.is
Mon Nov 4 12:35:32 CET 2019 

Hi Daria,

Yeah it might, I've never used Turbomole.

Best,

Asmus
________________________________
From: Daria Tombolelli <tombolelli.daria at gmail.com>
Sent: Monday, November 4, 2019 11:10 AM
To: Asmus Ougaard Dohn <asod at hi.is>
Cc: ase-users at listserv.fysik.dtu.dk <ase-users at listserv.fysik.dtu.dk>
Subject: Re: [ase-users] Fwd: EIQMMM with turbomole stops

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<mailto: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<mailto:ase-users-bounces at listserv.fysik.dtu.dk> <ase-users-bounces at listserv.fysik.dtu.dk<mailto:ase-users-bounces at listserv.fysik.dtu.dk>> on behalf of Daria Tombolelli via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>>
Sent: Monday, November 4, 2019 8:11 AM
To: ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk> <ase-users at listserv.fysik.dtu.dk<mailto: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://tu-berlin.de/>

[https://static.licdn.com/scds/common/u/img/webpromo/btn_profile_bluetxt_80x15.png]<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://tu-berlin.de/>

[https://static.licdn.com/scds/common/u/img/webpromo/btn_profile_bluetxt_80x15.png]<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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