[CP2K-user] Calculations stopping after initial scf guess

Hayden Brandt bran... at clarkson.edu
Tue Feb 9 12:38:20 UTC 2021

We are running CP2K 7.1 in parallel with an Intel installation. This is a 
new installation, and every calculation that we try stops before the doing 
any scf iterations. The last lines printed to the output file are:

 ----------------------------------- OT 
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.05000000                  energy_gap     :    
  eps_taylor     :   0.10000E-15                  max_taylor     :          
  ----------------------------------- OT 

  Step     Update method      Time    Convergence         Total energy    

And then no SCF iterations are done, or at least they are not printed to 
the output file. SLURM does not report any errors and the job does not end 
even after it has stopped updating the output file. There isn't much more 
information available when I try running in debug mode. Is it possible that 
this is related to a bug in version 7.1?
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