linear scaling calculation doesn't work

tao liu liut... at gmail.com
Wed Jul 15 13:04:12 CEST 2015


Dear ALL,

I am running  NVT MD simulation on MgO (192 atom) with and without LS_SCF 
to compare how good linear scaling works. The input file for normal MD 
without linear scaling is pasted and the input file for MD with linear 
scaling just delete '#' 

&GLOBAL                                                                                                                                                                            

  PROJECT 
MgO-lda                                                                                                                                                                  

  RUN_TYPE 
md                                                                                                                                                                      

  PRINT_LEVEL low 
&END 
GLOBAL                                                                                             


&MOTION                                                                                                  

  
&PRINT                                                                                                 

    
&STRESS                                                                                              

    &END 
STRESS                                                                                          

    
&velocities                                                                                          

    &end 
velocities                                                                                      

  &END 
PRINT                                                                                             


  &MD
    ENSEMBLE NVT
    STEPS 10
    TIMESTEP 1  
    TEMPERATURE 4000.0
    &THERMOSTAT       
      REGION MASSIVE  
      &NOSE           
        LENGTH 3      
        YOSHIDA 3     
        TIMECON 100.0 
        MTS 2         
      &END NOSE       
    &END              
  &END MD             

&END MOTION             
                                                                                

&FORCE_EVAL                                                                                             

  METHOD 
Quickstep                                                                                      

  STRESS_TENSOR 
analytical                                                                              

  
&DFT                                                                                                  

    BASIS_SET_FILE_NAME 
BASIS_MOLOPT                                                                    

    POTENTIAL_FILE_NAME 
POTENTIAL                                                                       

    
&MGRID                                                                                              

      CUTOFF 
600                                                                                        

      REL_CUTOFF 
50                                                                                     

    &END 
MGRID                                                                                          

    
&PRINT                                                                                              

      
&DFT_CONTROL_PARAMETERS                                                                           

      &END 
DFT_CONTROL_PARAMETERS                                                                       

    &END 
PRINT                                                                                          

    
&QS                                                                                                 

#     
ls_scf                                                                                            

      EPS_DEFAULT 
1.0E-12                                                                               

      EXTRAPOLATION 
use_prev_p                                                                          

      
MAP_CONSISTENT                                                                                    

    &END 
QS                                                                                             


#   &LS_SCF
#     PURIFICATION_METHOD TRS4
#     EPS_FILTER 1E-6         
#     EPS_SCF    1E-7         
#     MU         0.15         
#     S_PRECONDITIONER ATOMIC 
#   &END                      

    &SCF
      &OT ON
        MINIMIZER DIIS
      &END OT         
      EPS_SCF 1.0E-5  
      MAX_SCF 200     
      SCF_GUESS atomic
    &END SCF          
    &XC               
      &XC_FUNCTIONAL PADE 
      &END XC_FUNCTIONAL  
    &END XC               
  &END DFT                
  &PRINT                  
    &STRESS_TENSOR        
      NDIGITS 4           
    &END STRESS_TENSOR    
  &END PRINT              
  &SUBSYS                 
     
&CELL                                                                                                                                                                    

      A     22.5525000000000020    0.0000000000000000    
0.0000000000000000                                                                                                   

      B     0.0000000000000000    7.5175000000000010    
0.0000000000000000                                                                                                    

      C     0.0000000000000000    0.0000000000000000    
7.5175000000000010                                                                                                    

       MULTIPLE_UNIT_CELL   1 1 
1                                                                                                                                                

     &END 
CELL                                                                                                                                                                   

     
&COORD                                                                                                                                                                      

Mg  0.9620910      0.4893984      
1.7822497E-02                                                                                                                                  

...
O   0.8016903      0.7571839      0.9879050
.... 
      SCALED  T
     &END COORD
    &TOPOLOGY
        MULTIPLE_UNIT_CELL 1 1 1
    &END TOPOLOGY

    &KIND Mg
      BASIS_SET dzvp-MOLOPT-SR-GTH
      POTENTIAL GTH-PADE-q10
    &END KIND
    &KIND O
      BASIS_SET dzvp-MOLOPT-SR-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND

    &PRINT
      &CELL
      &END CELL
      &KINDS
        BASIS_SET
        POTENTIAL
      &END KINDS
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL



.ener file without LS_SCF

#     Step Nr.          Time[fs]        Kin.[a.u.]          
Temp[K]            Pot.[a.u.]        Cons Qty[a.u.]        UsedTime[s]
         0            0.000000         3.648171275      4000.000000000     
-7604.859396548     -7597.563053997         0.000000000
         1            1.000000         3.708631740      4066.291256591     
-7604.920318852     -7597.566822768       177.252844874
         2            2.000000         3.746121390      4107.396398766     
-7604.957148169     -7597.567978214        25.156915334
         3            3.000000         3.756777849      4119.080564763     
-7604.966543483     -7597.567711544        25.088794670
         4            4.000000         3.737171630      4097.583526751     
-7604.947630829     -7597.568606173        25.106061633
         5            5.000000         3.693751327      4049.975780729     
-7604.902986530     -7597.566869886        28.864061364
         6            6.000000         3.638436524      3989.326431806     
-7604.848481979     -7597.566608053        27.020766341
         7            7.000000         3.583525422      3929.119716878     
-7604.794560310     -7597.566168483        25.174261937
         8            8.000000         3.535435235      3876.391724465     
-7604.747311816     -7597.565420147        25.127737925
         9            9.000000         3.499359386      3836.836728937     
-7604.713443248     -7597.566050244        25.110455098
        10           10.000000         3.482273919      3818.103543595     
-7604.695708177     -7597.563930913        25.140555648

.ener file with LS_SCF
#     Step Nr.          Time[fs]        Kin.[a.u.]          
Temp[K]            Pot.[a.u.]        Cons Qty[a.u.]        UsedTime[s]
         0            0.000000         3.648171275      4000.000000000     
-7604.862270073     -7597.565927522         0.000000000
         1            1.000000         3.708658290      4066.320367151     
-7604.920134788     -7597.566612368        63.610190476
         2            2.000000        3.746140913      4107.417805008     
-7604.956981601     -7597.567792224        24.249451663
         3            3.000000         3.756981193      4119.303518264     
-7604.966414544     -7597.567378141        28.411691593
         4            4.000000        3.737553143      4098.001832309     
-7604.947515548     -7597.568106164        24.226414908
         5            5.000000         3.694250528    4050.523124005     
-7604.902860274     -7597.566238945        24.253545685
         6            6.000000         3.639038651       3989.986626996     
-7604.848316075     -7597.565832377        25.500691716
         7            7.000000         3.584220783     3929.882138538     
-7604.794314877     -7597.565217955        24.398041999
         8            8.000000         3.536185060       3877.213861866     
-7604.746981137     -7597.564327896        28.426879607
         9            9.000000         3.500156744      3837.710983797     
-7604.712973730     -7597.564769492        24.255660485
        10         10.000000         3.483089401      3818.997670875     
-7604.695045556     -7597.562436627        24.261512817

The Usedtime is not very different. It seems that LS_SCF doesn't work 
except for the first step. Could anyone please suggest me is there anything 
wrong in the input file? Thanks.

Tao



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