Temperature increased during CONSTRAINT MD calculation

bharat bharats... at gmail.com
Mon Jun 2 23:28:27 UTC 2014


Dear C2PK experts,

I am trying to do constraint MD calculation for the purpose of PMF 
calculation. I used the ENSEMBLE as LANGEVIN and switched on the Lagrange 
Multiplier. Since my system has Zn atom, I used MOLOPT basis sets for all 
atoms (Zn, O, and H). First I performed few steps of geometry optimization 
to obviate bad contacts. But the problem is temperature of the system 
increased too much and calculation is very slow. I changed different 
PRECONDITIONERs too but does not help. I assume that something is going 
really bad in the input file.

Can anyone correct me where I am going wrong? 

Thank you in advance.

Sincerely, 
Bharat

INPUT:
@SET CURR_I  01

@SET REPLICA  001
!@SET SEED     2000

&GLOBAL
  PROGRAM_NAME                 CP2K
  PROJECT_NAME                 Zn-31H2O_${REPLICA}_${CURR_I}
   RUN_TYPE                     MD
!  SEED                         ${SEED}
  PREFERRED_FFT_LIBRARY        FFTW
  PRINT_LEVEL                  LOW
  SAVE_MEM
&END GLOBAL
&FORCE_EVAL
  METHOD QS

  &DFT
    BASIS_SET_FILE_NAME        ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME        ./POTENTIAL
     CHARGE                     2
#    MULTIPLICITY               1

    &SCF
      SCF_GUESS                ATOMIC
      EPS_SCF                  1.0E-6
      MAX_SCF                  50
      &OUTER_SCF
        MAX_SCF                10
      &END OUTER_SCF
      &OT
# My scheme
        PRECONDITIONER         FULL_SINGLE_INVERSE
        MINIMIZER              DIIS
        N_DIIS                 7
      &END OT
      &PRINT
        &RESTART
          &EACH
            MD                 1
          &END EACH
        &END RESTART
        &RESTART_HISTORY       OFF
        &END RESTART_HISTORY
      &END PRINT
    &END SCF

    &QS
      METHOD                   GAPW
# My scheme
      EPS_DEFAULT              1.0E-12
    &END QS
    &MGRID
      COMMENSURATE
      CUTOFF                   300
    &END MGRID
    &POISSON
      POISSON_SOLVER           MULTIPOLE
      PERIODIC                 NONE
      &MULTIPOLE
         RCUT                  40
      &END MULTIPOLE
    &END POISSON

    &XC
      &XC_FUNCTIONAL           BLYP
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_SMOOTH_RHO          NN10
        XC_DERIV               SPLINE2_SMOOTH
      &END XC_GRID
    &END XC

    &PRINT
      &E_DENSITY_CUBE
        &EACH
          MD                   20
        &END EACH
      &END E_DENSITY_CUBE
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC                      9.865 9.865 9.865
    &END CELL
# basis set and pseudopotential START
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH-q1
      POTENTIAL GTH-BLYP-q1
    &END KIND
     &KIND Zn
       BASIS_SET DZVP-MOLOPT-SR-GTH-q12
       POTENTIAL GTH-BLYP-q12
     &END KIND
# basis set and pseudopotential END
    &COORD
  Zn         5.7424793053        5.7794839244        4.5947129958
  O         8.1467217278        4.6850039781        3.1371317724
  H         8.6190715739        3.7975262203        3.0436809498
  H         8.8834641536        5.2988681112        3.4025380140
  O        10.3950115644        6.0303774461        4.0310716263
  H        10.7901584379        5.2672666136        4.5352088693
  H        10.3495569218        6.7612577065        4.6892301032
  O         7.6704674012        3.8407666568        7.7762877652
  H         8.5229361417        3.3708133953        7.5345459917
  H         7.6044435245        3.9237085873        8.7514863491
  O         6.3073913259        5.7915461691        6.5866515381
  H         5.5936672631        5.9792325455        7.2414994267
  H         6.8603152838        5.0571620794        6.9853734612
  O        -0.0319244016        2.5908838992        6.8946112084
  H         0.6036495000        2.9941643303        6.2452864909
  H         0.3692405728        1.7576666162        7.1969200999
  O         4.6930130988        5.1084064995        8.8465406634
  H         4.0618447281        5.6903810851        9.3092238490
  H         5.3235555146        4.7978119585        9.5286898344
  O         9.8241320271        7.3561454459        6.4654122261
  H         9.4551523831        8.2667345654        6.5499208550
  H         9.0609931436        6.7919468532        6.6946065211
  O         3.4389459231        3.1383762018        7.2306023067
  H         3.8322278004        3.8936103039        7.7340685331
  H         4.2360809719        2.6157312182        6.9492389101
  O         4.8465044101        3.9854075872        4.5392996083
  H         5.3167050351        3.1516989562        4.7627388838
  H         4.4394356786        3.8672542636        3.6167814896
  O         2.2137360835        6.1537354012        7.6435483583
  H         1.9132157849        5.5727770830        8.3648434598
  H         1.4014762451        6.6139569603        7.3249297506
  O         4.9923344152        9.2326241471        1.1310295566
  H         4.9854355107       10.1816572735        0.8509544771
  H         5.8226299353        9.1646514633        1.6540806276
  O         1.7888589587        3.8463829901        5.1779622339
  H         2.5236279358        3.6733461191        5.8471123730
  H         2.0328935059        3.3509245636        4.3728855968
  O         5.2491177949        2.0432352767       10.2132223879
  H         5.5933691612        2.2513673559       11.1354023660
  H         4.3989001902        2.5105798343       10.1143407515
  O         3.8542965301        6.6640849318        4.9223951284
  H         3.1122704243        6.0291676508        4.8822823335
  H         3.6116875155        7.4420472996        4.3821571950
  O         3.6234603335        3.8842833429        2.2086274308
  H         3.0329902975        3.0789231735        2.1413451069
  H         3.0673108331        4.6739570086        2.0114691713
  O         6.1759571955        2.1633065016        2.8905487887
  H         6.7691443935        2.9183810528        3.0642343036
  H         6.7290306617        1.3351328054        2.9879034353
  O         9.9843360019        8.9081599493        2.2941640612
  H        10.9111338034        9.0596075827        2.5911502523
  H        10.0380427767        8.9455563793        1.3232051481
  O         2.9407951261        9.1153733246        2.8117419346
  H         3.2922947796        9.3425985799        3.7238095082
  H         3.7468412154        9.1314864063        2.1935025475
  O         2.0194237391        1.7848766417        2.0880218254
  H         1.8629424145        1.8295569013        1.1093120382
  H         2.3458536172        0.8693952658        2.3049980117
  O         2.3414304177        6.4044072884        1.8254884894
  H         2.6261184123        7.3296810321        1.9951462463
  H         1.5734985823        6.3086148009        2.4416645204
  O         4.0380636525        9.5976928078        5.2054182216
  H         4.0758588766        9.1013798352        6.0722577969
  H         4.6951449245       10.3121916363        5.2578339004
  O         5.9068151590        2.1040678337        6.4267067871
  H         6.0950410161        1.3209852009        6.9840507111
  H         6.5007725646        2.7854400173        6.8411501215
  O         7.7825452374        9.2315282060        6.2923279682
  H         7.7799905238       10.0146288780        5.7073486957
  H         7.3013368849        9.5223896794        7.1085919635
  O         6.6513045466        0.4370729781        8.5660372075
  H         7.1766746167       -0.0328785361        9.2347224690
  H         6.1103376191        1.0910758216        9.0923920638
  O         7.4031209602        9.6289887597        2.8331458763
  H         8.3890965438        9.5618684815        2.7200055706
  H         7.1744168703        8.8656637144        3.4099474113
  O         4.2035921186        8.1478750411        7.5260128932
  H         3.4717566018        7.4874518908        7.6170113618
  H         4.3109788206        8.5752770575        8.3965546887
  O         1.7417197736        2.5959202025        9.3303494745
  H         0.9372666067        3.0188154608        8.9784353351
  H         2.3740569008        2.6289933655        8.5606682435
  O         7.1518683812        7.3643554477        4.4700633544
  H         7.2254058666        7.8959889353        5.3203099956
  H         8.0519945221        7.0192050374        4.3092210426
  O         9.2544136926        2.3505594908        2.5422868142
  H         9.0662504852        2.2911860884        1.5880890304
  H        10.2190720764        2.1183446316        2.6040201598
  O         5.4344301186        6.2919890147        2.4871048625
  H         6.0413342023        5.9312556336        1.7942947850
  H         4.5298233648        6.0932835753        2.1706884266
  O         7.2593392544        5.1069008467       10.4736873287
  H         7.6824697185        4.9255222432       11.3724141357
  H         7.7677403524        5.8463732646       10.0905029617
    &END COORD
!    ########################################  Basis sets and 
pseudopotentials
  &COLVAR
    &DISTANCE
       ATOMS 11 13
    &END DISTANCE
   &END COLVAR
  &END SUBSYS
&END FORCE_EVAL

&MOTION
  &MD
    ENSEMBLE LANGEVIN
    STEPS 2000
    TIMESTEP 0.5
    TEMPERATURE 300.0
    &THERMOSTAT
      TYPE NOSE
!      REGION GLOBAL
      &NOSE
        TIMECON [wavenumber_t] 2000
      &END NOSE
    &END THERMOSTAT
    &PRINT ON
      &ENERGY
        &EACH
          MD 1
        &END EACH
!        FILENAME =${BASE_NAME}-${ID}.ener
      &END ENERGY
    &END PRINT
  &END MD
  &PRINT
    &RESTART
      &EACH
        MD                     1
      &END EACH
    &END RESTART
    &RESTART_HISTORY           OFF
    &END RESTART_HISTORY

    &TRAJECTORY                SILENT
      FORMAT                   DCD
      &EACH
        MD                     1
      &END EACH
    &END TRAJECTORY
    &VELOCITIES                OFF
    &END VELOCITIES
    &FORCES                    OFF
    &END FORCES
  &END PRINT
  &CONSTRAINT
    SHAKE_TOLERANCE            1.0E-9
    &LAGRANGE_MULTIPLIERS ON
      COMMON_ITERATION_LEVELS 3
    &END LAGRANGE_MULTIPLIERS
    &COLLECTIVE
     COLVAR 1
     INTERMOLECULAR T
     TARGET [angstrom]  1.0
    &END COLLECTIVE
  &END CONSTRAINT
&END MOTION
!  &EXT_RESTART
!    RESTART_FILE_NAME ./water_001_01-1.restart
!  &END EXT_RESTART
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