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

[Igor Popov]

 Hi Daniele,
Yes I did exported the OMP_NUM_THREADS variable.
Igor

    On Thursday, 12 April 2018, 22:12:53 GMT+2, daniele selli <daniele.selli at unimib.it> wrote:  
 
 It might seems trivial, but have you exported the OMP_NUM_THREADS variable to be equal to the number of cores avaible in your machine when submitting the calculation?
Daniele
On Thu, Apr 12, 2018, 21:35 Jens Jørgen Mortensen <jjmo at dtu.dk> wrote:

  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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