[ase-users] OpenMp-capable DFTB+ runs only in a single thread

[Jens Jørgen Mortensen]

Den 23-03-2018 kl. 14:57 skrev Igor Popov via ase-users:
> Has anybody a hint/answer to this question? I believe it is something 
> simple (environment variable or so),
> but I can't find answer in the ASE manual pages.

Do we have any DFTB+ experts out there?  Daniele, Gianluca?

Jens Jørgen

>
>
>
>
> On Thursday, 22 March 2018, 17:58, Igor Popov via ase-users 
> <ase-users at listserv.fysik.dtu.dk> wrote:
>
>
> Hi all,
>
> I am running a geometry optimization with DFTB+ as a calculator 
> (openMP version of DFTB+ code).
> It uses only one CPU core, whereas the same DFTB+ executable uses all 
> CPU cores when
> running independently of ASE (i.e. as a stand-alone). It also holds 
> when I use dftb_in.hsd
> generated by ASE.
>
> My question is how to make DFTB+ to use all cores with openMP.
>
> My Python code is:
>
> from ase import Atoms
> from ase.io import read
> from ase.calculators.dftb import Dftb
>
> bulk = read('start.gen')
>
> calc = Dftb(label='mxene',
>            atoms=bulk,
>                                                 kpts=(8,1,1),
> Hamiltonian_MaxAngularMomentum_='',
> Hamiltonian_MaxAngularMomentum_Mo='d',
> Hamiltonian_MaxAngularMomentum_C='p',
>                                                 Hamiltonian_SCC='yes',
> Hamiltonian_SCCTolerance=1E-7,
> Hamiltonian_MaxSCCIterations=300,
>                                                 Hamiltonian_Filling = 
> 'Fermi {Temperature [Kelvin] = 30.0}',
>                                                 Driver_='',
> Driver_ConjugateGradient_='',
> Driver_ConjugateGradient_MaxForceComponent = '1E-4',
> Driver_ConjugateGradient_MaxSteps = '0',
> Driver_ConjugateGradient_ConvergentForcesOnly = 'No'
>            )
> from ase.calculators.loggingcalc import LoggingCalculator
> log_calc = LoggingCalculator(calc)
> bulk.set_calculator(calc)
>
> from ase.optimize.precon import Exp, PreconLBFGS
> opt = PreconLBFGS(bulk,precon=Exp(A=3), 
> use_armijo=True,trajectory='opt.traj', logfile='log')
> opt.run(fmax=0.04)
>
> Thanks in advance,
> Igor
>
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