[CP2K-user] [CP2K:17378] Single Processor vs Multiple processor

[Mrinmoy Mandal]

Hello All

I used the single processor to compute the energy for QM/MM system based on 
HFX method but, it was very slow. So, I moved to the multiple processor and 
realized that total energies of  SCF cycle are fluctuating too much, while 
the energies from single processor are very good. 
I am using the same input file and same Machine to run the jobs. Please 

Here is the output: JOB1 with single processor

SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT 
---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of
                                         H + eS - 
2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :   
 0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :         
    4
  ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------
     1 OT CG       0.80E-01 3133.5     0.06471243      -234.9706082269 
-2.35E+02
     2 OT LS       0.96E-01 2773.5                     -241.7455044098
     3 OT CG       0.96E-01 2789.0     0.04823574      -241.9874137089 
-7.02E+00
     4 OT LS       0.12E+00 2788.6                     -246.7568694671
     5 OT CG       0.12E+00 2789.7     0.02980577      -246.9404834988 
-4.95E+00
     6 OT LS       0.12E+00 2784.0                     -248.8246985305
     7 OT CG       0.12E+00 2784.8     0.01937891      -248.8238045756 
-1.88E+00
     8 OT LS       0.13E+00 2791.1                     -249.6414335928
     9 OT CG       0.13E+00 2765.9     0.01363553      -249.6441118625 
-8.20E-01
    10 OT LS       0.14E+00 2777.5                     -250.0792396158
    11 OT CG       0.14E+00 2790.4     0.00986011      -250.0795562577 
-4.35E-01
    12 OT LS       0.16E+00 2788.7                     -250.3396234866
    13 OT CG       0.16E+00 2790.0     0.00734952      -250.3449973914 
-2.65E-01
    14 OT LS       0.17E+00 2788.3                     -250.5031053621
    15 OT CG       0.17E+00 2787.9     0.00576010      -250.5037777769 
-1.59E-01


Here is the output: JOB2 with multiple processor

SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT 
---------------------------------------
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_SINGLE_INVERSE : inversion of
                                         H + eS - 
2*(Sc)(c^T*H*c+const)(Sc)^T
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.08000000                  energy_gap     :   
 0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :         
    4
  ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------
     1 OT CG       0.80E-01  748.4     0.43271631      -228.8434128631 
-2.29E+02
     2 OT LS       0.31E-01   37.8                      -84.6123138724
     3 OT CG       0.31E-01   62.5     0.86684108      -182.8624460942 
 4.60E+01
     4 OT LS       0.69E-02   38.0                      842.3878854236
     5 OT CG       0.69E-02   62.2     0.53244409      -220.9178381529 
-3.81E+01
     6 OT LS       0.26E-02   38.2                     -199.0914558427
     7 OT CG       0.26E-02   62.0    26.64499531      -214.1372723295 
 6.78E+00
     8 OT LS       0.13E-02   39.4                     -200.1873516103
     9 OT CG       0.13E-02   62.3     1.00263765      -207.4165581972 
 6.72E+00
    10 OT LS       0.76E-03   38.8                     -213.4997792888
    11 OT CG       0.76E-03   62.9     1.52290333      -208.3219624594 
-9.05E-01
    12 OT LS       0.18E-03   39.0                     -138.2160403949
    13 OT CG       0.18E-03   62.1     2.13854837      -105.7725110342 
 1.03E+02
    14 OT LS       0.71E-03   37.9                     -187.1622530553
    15 OT CG       0.71E-03   61.8     6.37513340      -185.5173366860 
-7.97E+01
    16 OT LS       0.30E-03   38.0                      -58.1197026470
    17 OT CG       0.30E-03   62.1     0.83830451       -84.8632950409 
 1.01E+02
    18 OT LS       0.92E-04   38.0                      -79.0240514640
    19 OT CG       0.92E-04   61.5     1.55603310       -84.3401648611 
 5.23E-01

Regards,
Mrinmoy

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