[CP2K-user] geometry optimization takes very long time to calculate the Hessian

Xiaoming Wang wxia... at gmail.com
Tue Sep 3 19:17:16 UTC 2019


Hello,

I am trying to do geo_opt with hybrid functionals and MOLOPT basis. I 
didn't use ADMM. 
I know the calculation without ADMM would be very expensive. But it turned 
out that only
the first OT step took a longer time, the following steps are relatively 
cheap. However, 
between every two ionic steps, it seems to take very long time to calculate 
the Hessian. 
Is this expected for the current condition? And is there any way to reduce 
the time?


Here is part of the output:

 OPTIMIZATION STEP:      3
 --------------------------

 Spin 1

 Number of electrons:                                                      
  865
 Number of occupied orbitals:                                              
  865
 Number of molecular orbitals:                                              
 865

 Spin 2

 Number of electrons:                                                      
  863
 Number of occupied orbitals:                                              
  863
 Number of molecular orbitals:                                              
 863

 Number of orbital functions:                                              
 2916
 Number of independent orbital functions:                                  
 2916

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 1

  B(1) =   2.500000
  B(2) =  -2.000000
  B(3) =   0.500000

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 1

  B(1) =   2.500000
  B(2) =  -2.000000
  B(3) =   0.500000

 Extrapolation method: ASPC

 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT 
---------------------------------------
  Allowing for rotations
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.15000000                  energy_gap     :    
0.00100000
  eps_taylor     :   0.10000E-15                  max_taylor     :          
   4
  ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy    
Change
  
------------------------------------------------------------------------------

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                  
 18930
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:      
 38624794188272
  HFX_MEM_INFO| Number of sph. ERI's calculated:                  
 5756863922070
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:              
 5727923021897
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                        
   0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                
    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                
5164770
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                    
 1233
  HFX_MEM_INFO| Total compression factor ERI's RAM:                        
 8.46
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                  
   0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        
0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                          
 128
  HFX_MEM_INFO| Size of buffers [MiB]:                                      
   2
  HFX_MEM_INFO| Number of periodic image cells considered:                  
  33
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                  
 18871

     1 OT CG       0.15E+00  337.0     0.00012275     -7323.9604751264 
-7.32E+03
     2 OT LS       0.77E-01   20.9                    -7323.9605963412
     3 OT CG       0.77E-01   21.3     0.00005254     -7323.9619119441 
-1.44E-03
     4 OT LS       0.69E-01   21.1                    -7323.9621490010
     5 OT CG       0.69E-01   21.3     0.00003333     -7323.9621521424 
-2.40E-04
     6 OT LS       0.65E-01   21.0                    -7323.9622430025
     7 OT CG       0.65E-01   21.3     0.00001976     -7323.9622432955 
-9.12E-05
     8 OT LS       0.58E-01   21.0                    -7323.9622712907
     9 OT CG       0.58E-01   21.2     0.00001132     -7323.9622717428 
-2.84E-05
    10 OT LS       0.68E-01   21.1                    -7323.9622824556
    11 OT CG       0.68E-01   21.2     0.00000720     -7323.9622826949 
-1.10E-05
    12 OT LS       0.73E-01   21.1                    -7323.9622874241
    13 OT CG       0.73E-01   21.2     0.00000482     -7323.9622874446 
-4.75E-06
    14 OT LS       0.82E-01   21.0                    -7323.9622898107
    15 OT CG       0.82E-01   21.2     0.00000382     -7323.9622898422 
-2.40E-06
    16 OT LS       0.73E-01   21.0                    -7323.9622911751
    17 OT CG       0.73E-01   21.3     0.00000296     -7323.9622911933 
-1.35E-06
    18 OT LS       0.81E-01   21.0                    -7323.9622920761
    19 OT CG       0.81E-01   21.2     0.00000231     -7323.9622920831 
-8.90E-07
    20 OT LS       0.93E-01   21.2                    -7323.9622926954

  Leaving inner SCF loop after reaching    20 steps.

  Electronic density on regular grids:      -1727.9999999402        
0.0000000598
  Core density on regular grids:             1727.9999999265      
 -0.0000000735
  Total charge density on r-space grids:       -0.0000000137
  Total charge density g-space grids:          -0.0000000137

  Overlap energy of the core charge distribution:              
 0.00000000000265
  Self energy of the core charge distribution:            
 -14074.58786311355834
  Core Hamiltonian energy:                                  
 4408.80717501710569
  Hartree energy:                                            
4095.52826292682403
  Exchange-correlation energy:                              
 -671.83062536674151
  Hartree-Fock Exchange energy:                            
 -1081.87924215901262

  Total energy:                                            
 -7323.96229269538162

  outer SCF iter =    1 RMS gradient =   0.23E-05 energy =      
-7323.9622926954

  ----------------------------------- OT 
---------------------------------------
  Allowing for rotations
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_KINETIC        : inversion of T + eS
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.15000000                  energy_gap     :    
0.00100000
  eps_taylor     :   0.10000E-15                  max_taylor     :          
   4
  ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy    
Change
  
------------------------------------------------------------------------------
     1 OT CG       0.15E+00   43.0     0.00000211     -7323.9622927063 
-6.23E-07
     2 OT LS       0.47E-01   20.9                    -7323.9622916813
     3 OT CG       0.47E-01   21.2     0.00000134     -7323.9622929669 
-2.61E-07
     4 OT LS       0.10E+00   21.0                    -7323.9622931292
     5 OT CG       0.10E+00   21.2     0.00000129     -7323.9622931964 
-2.29E-07
     6 OT LS       0.85E-01   21.0                    -7323.9622933660
     7 OT CG       0.85E-01   21.4     0.00000115     -7323.9622933731 
-1.77E-07
     8 OT LS       0.87E-01   21.0                    -7323.9622935183
     9 OT CG       0.87E-01   21.2     0.00000099     -7323.9622935185 
-1.45E-07

  *** SCF run converged in     9 steps ***

  Electronic density on regular grids:      -1727.9999999401        
0.0000000599
  Core density on regular grids:             1727.9999999265      
 -0.0000000735
  Total charge density on r-space grids:       -0.0000000136
  Total charge density g-space grids:          -0.0000000136

  Overlap energy of the core charge distribution:              
 0.00000000000265
  Self energy of the core charge distribution:            
 -14074.58786311355834
  Core Hamiltonian energy:                                  
 4408.80711518344106
  Hartree energy:                                            
4095.52826732740959
  Exchange-correlation energy:                              
 -671.83060828648809
  Hartree-Fock Exchange energy:                            
 -1081.87920462925604

  Total energy:                                            
 -7323.96229351845068

  outer SCF iter =    2 RMS gradient =   0.99E-06 energy =      
-7323.9622935185
  outer SCF loop converged in   2 iterations or   29 steps

  Integrated absolute spin density  :                              
 2.0000037692
  Ideal and single determinant S**2 :                    2.000000      
 2.000000

  HFX_MEM_INFO| Number of cart. primitive DERIV's calculated:    
171964164039744
  HFX_MEM_INFO| Number of sph. DERIV's calculated:                
39581123230020
  HFX_MEM_INFO| Number of sph. DERIV's stored in-core:                      
   0
  HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly:    
 39581123230020
  HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]:                
    0
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                    
   16
  HFX_MEM_INFO| Total compression factor DERIV's RAM:                      
 0.00

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            
-7323.962293636419417

 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -7323.9622936364
  Real energy change         =        -0.0007083471
  Predicted change in energy =        -0.0002188809
  Scaling factor             =         0.0000000000
  Step size                  =         0.0453787275
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =             2379.563

  Convergence check :
  Max. step size             =         0.0453787275
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0037943120
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0042154388
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002954283
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

 As you see the 'Used time' of each ionic step is much larger than the sum 
of the OT steps.


Here is my input:

&GLOBAL
  PROJECT_NAME NaCl
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    WFN_RESTART_FILE_NAME NaCl-RESTART.wfn
    ROKS
    MULTIP 3
    &QS
     EPS_PGF_ORB 1.0e-12
    &END
    &MGRID
      CUTOFF 1400
      REL_CUTOFF 40
    &END MGRID
    &XC
      &XC_FUNCTIONAL PBE0
      &END XC_FUNCTIONAL
      &HF
       &MEMORY
        MAX_MEMORY 32000
       &END
       &SCREENING
        EPS_SCHWARZ 1.0e-8
        SCREEN_ON_INITIAL_P TRUE
       &END
       &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS 6.0
          T_C_G_DATA t_c_g.dat
        &END
      &END
    &END XC
    &SCF
      MAX_SCF 20
      EPS_SCF 1.0e-6
      CHOLESKY INVERSE
      SCF_GUESS RESTART
      &OT
       ROTATION
       PRECONDITIONER FULL_KINETIC
       ENERGY_GAP 0.001
      &END OT
      &OUTER_SCF
       EPS_SCF 1.0e-6
       MAX_SCF 30
      &END OUTER_SCF
    &END SCF
  &END DFT
  &SUBSYS
   &CELL
      ABC [angstrom] 16.92 16.92 16.92
      ALPHA_BETA_GAMMA [deg] 90 90 90
      PERIODIC XYZ
      SYMMETRY CUBIC
    &END CELL
    &TOPOLOGY
     COORD_FILE_FORMAT XYZ
     COORD_FILE_NAME 11.xyz
    &END TOPOLOGY
    &KIND Na
      ELEMENT Na
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q9
    &END KIND
    &KIND Cl
      ELEMENT Cl
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
  &END SUBSYS
&END FORCE_EVAL




Best,
Xiaoming 

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