[CP2K-user] [CP2K:21300] Cons Qty in Metadynamics

James Hanson jhanson0035 at gmail.com
Wed Mar 19 14:30:25 UTC 2025


Hello CP2K community!
I am relatively new to AIMD, with only around 6 months of practice. I am 
currently on a project investigating activated reactions of CO2 with 
various mineral phases and am trying to produce some simple metadynamic 
simulations before proceeding to more complicated reactions with multiple 
CVs. The investigation I am doing today is for the reaction: 
CO2(dry)+Ca(OH)2 <-> Ca(OH)(HCO3) (i.e. CO2 forming a bicarbonate on a 
surface of portlandite, see attached animation I got from my NEB 
calculation). I ran an NVT (see attached nvt.in) to stabilize the system 
before proceeding to a metadynamics run (see met.in). During my NVT run, 
the "Cons Qty" did not vary significantly (<0.001 eV) or drift at all, a 
good sign! Moreover, the temperature fluctuations occured with the 
deviation expected: T_mean/sqrt(nat) (see nvt_stable.png), all well and 
good! Then I ran my metadynamics and I found that although the desired 
reaction was indeed slowly occurring, there was an uptick in my 
temperature, my potential energy, and more importantly a rise in my Cons 
Qty (see metadyn.png for the first couple hundred fs or so of my metadynics 
run and you can see the Cons Qty in black rise away from the equilibrium 
Cons Qty I had during my NVT in red). I have two questions please:
1.) What actually is Cons Qty? Why specifically are the upticks happening? 
Are these upticks meant to coincide with the height of my gaussians?
2.) Do i want Cons Qty to remain  constant during my metadynamics run just 
as in my NVT run? If so, how can i achieve this?
Thank you very much for any help here! If anyone is up around Scotland, 
reach out and we can grab a pint!
Kindest regards,
James

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@SET DO_RESTART   YES
&GLOBAL
   RUN_TYPE MD
   PROJECT_NAME nvt
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &KIND Ca
     BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q10
     POTENTIAL GTH-PBE-q10
    &END KIND
    &KIND O
     BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q6
     POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
     BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q1
     POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
     BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q4
     POTENTIAL GTH-PBE-q4
    &END KIND
    &CELL
      A       10.850066031   0.000658669   0.083340847
      B       -5.424474593   9.398863300  -0.048913337
      C        0.296509001  -0.030263856  34.232310953
    &END CELL
    &COORD
      SCALED
C             0.4703736849        0.5701961674        0.2058670856
O             0.3590334705        0.5228442406        0.2321309288
O             0.5925388310        0.6261189054        0.2184335940
Ca            0.0069607142       -0.0008271591       -0.0123298568
O             0.1165833872        0.2214420079        0.0215699618
O             0.2278456959        0.1082909317        0.1003396289
H             0.1161718833        0.2181045113        0.0499088091
H             0.2300329424        0.1038630517        0.0720051229
Ca            0.0038185520       -0.0008487632        0.1344767929
O             0.1174783873        0.2238846802        0.1678661298
O             0.2314378281        0.1098634306        0.9550448739
H             0.1121442331        0.2087224430        0.1958091664
H             0.2337798219        0.1091239077        0.9267796069
Ca            0.0070241171        0.3324846777       -0.0116940345
O             0.1164034977        0.5551171708        0.0214725558
O             0.2266855252        0.4433646729        0.1011513954
H             0.1154867506        0.5586901366        0.0498210537
H             0.2219816831        0.4401234627        0.0728180334
Ca            0.0031984631        0.3323095608        0.1361013741
O             0.1183951499        0.5567888117        0.1681457575
O             0.2307072673        0.4434015500        0.9550088859
H             0.1071224551        0.5701210411        0.1957107716
H             0.2312620601        0.4433094420        0.9267375037
Ca            0.0069932901        0.6656149541       -0.0125623009
O             0.1153152593        0.8873621054        0.0216129233
O             0.2273682771        0.7800413205        0.1001848589
H             0.1082136054        0.8841986846        0.0499457558
H             0.2293023218        0.7857860279        0.0718637474
Ca            0.0039004928        0.6663206552        0.1343954693
O             0.1141069189        0.8887164288        0.1675648441
O             0.2317561750        0.7776566942        0.9549911218
H             0.1068955161        0.8863754798        0.1957991022
H             0.2348429945        0.7796206661        0.9267338266
Ca            0.3403492610       -0.0008546093       -0.0113184027
O             0.4500489954        0.2219709636        0.0217405498
O             0.5615562088        0.1107135457        0.1014587760
H             0.4518718226        0.2265623006        0.0500828182
H             0.5578571250        0.1091632258        0.0731249043
Ca            0.3385613482        0.0005261108        0.1356238599
O             0.4464750768        0.2253837580        0.1674644477
O             0.5633557934        0.1097937962        0.9550215870
H             0.4451231297        0.2282889260        0.1957378543
H             0.5628229700        0.1092348611        0.9267581848
Ca            0.3406069315        0.3326558531       -0.0120205721
O             0.4496131328        0.5547314457        0.0219331785
O             0.5605162422        0.4451871029        0.1018546973
H             0.4456671450        0.5529467269        0.0502929978
H             0.5666902977        0.4523251981        0.0735548267
Ca            0.3338913725        0.3265774936        0.1321560140
O             0.4352000295        0.5508777162        0.1690749226
O             0.5647734687        0.4444784464        0.9551340590
H             0.2727049612        0.4839855903        0.2165817966
H             0.5670814853        0.4467432333        0.9268742846
Ca            0.3405654812        0.6659061317       -0.0119305477
O             0.4501777042        0.8882349728        0.0216926317
O             0.5607626524        0.7744400538        0.1016311266
H             0.4522878862        0.8872895141        0.0500311844
H             0.5670561317        0.7722881289        0.0733196820
Ca            0.3339205155        0.6693496987        0.1318353390
O             0.4464785760        0.8850325526        0.1671483515
O             0.5646624846        0.7761736208        0.9551448098
H             0.4443909693        0.8812902890        0.1954060994
H             0.5665339354        0.7747051964        0.9268819096
Ca            0.6737544392       -0.0007791151       -0.0121661960
O             0.7831106458        0.2215421006        0.0216528354
O             0.8963068878        0.1119131667        0.1012055242
H             0.7777649044        0.2190372280        0.0500026676
H             0.8986271130        0.1175215168        0.0728834870
Ca            0.6718856008       -0.0004010854        0.1349269671
O             0.7797035120        0.2212045932        0.1680310541
O             0.8977587473        0.1106352360        0.9548054116
H             0.7762930284        0.2194711947        0.1962994059
H             0.8995237885        0.1119373229        0.9265371689
Ca            0.6737507164        0.3325255893       -0.0120702898
O             0.7838836825        0.5547704144        0.0217237297
O             0.8962198753        0.4436594781        0.1013244847
H             0.7875122930        0.5531482060        0.0500297113
H             0.8978683015        0.4389922245        0.0729917712
Ca            0.6720112890        0.3336309328        0.1351732313
O             0.7850779396        0.5546209795        0.1670858716
O             0.8974765810        0.4427310292        0.9547360483
H             0.7638391754        0.5630192935        0.1942942603
H             0.8986281179        0.4412809836        0.9264689308
Ca            0.6739036294        0.6659498409       -0.0111766179
O             0.7836120485        0.8890706140        0.0217681213
O             0.8939344382        0.7765971732        0.1007334935
H             0.7869326886        0.8952634531        0.0500874612
H             0.8904313706        0.7743860063        0.0723859005
Ca            0.6759269040        0.6684966020        0.1360668368
O             0.7840459997        0.8927982227        0.1670295331
O             0.8963657605        0.7763480413        0.9549002203
H             0.7662958867        0.8681626384        0.1944992053
H             0.8946338002        0.7752944123        0.9266468256
    &END COORD
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME ../../../../test/BASIS_SET
    POTENTIAL_FILE_NAME  ../../../../test/GTH_POTENTIALS
    &QS
      EPS_DEFAULT 1.0E-7
    &END QS
    &MGRID
      NGRIDS 4
      CUTOFF 250
      REL_CUTOFF 50
    &END MGRID
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 300
      &DIAGONALIZATION  ON
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING  T
        METHOD BROYDEN_MIXING
        ALPHA 0.2
        BETA 0.2
      &END MIXING
    &END SCF
  &END DFT
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
&END FORCE_EVAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS  3000
    TIMESTEP 0.75
    TEMPERATURE 373.0
    !TEMP_TOL   50
    &THERMOSTAT
      &NOSE
        LENGTH 10
        YOSHIDA 3
        TIMECON 250.0
        MTS 2
      &END NOSE
    &END
    &PRINT
      &ENERGY
        &EACH
           MD 1
        &END
      &END

      &PROGRAM_RUN_INFO
        &EACH
           MD 1
        &END
      &END
      FORCE_LAST
    &END PRINT
  &END MD
&END MOTION

@IF ( ${DO_RESTART} == YES )
&EXT_RESTART
  RESTART_FILE_NAME  nvt-1.restart
  RESTART_COUNTERS T
  RESTART_POS T
  RESTART_VEL  T
  RESTART_THERMOSTAT T
&END EXT_RESTART
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@SET DO_RESTART   YES
&GLOBAL
   RUN_TYPE MD
   PROJECT_NAME met
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &COLVAR
     &DISTANCE
      ATOMS 1 50 
     &END DISTANCE
    &END COLVAR
    &COLVAR
     &COORDINATION
      KINDS_FROM C 
      KINDS_TO O !I started from Ca(OH)(CO2), this is bond lengthening between the carbon and surface
      R_0 [angstrom] 1.8
      NN 8
      ND 14
     &END COORDINATION
    &END COLVAR
    &KIND Ca
     BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q10
     POTENTIAL GTH-PBE-q10
    &END KIND
    &KIND O
     BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q6
     POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND H
     BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q1
     POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
     BASIS_SET ORB DZVP-MOLOPT-PBE-GTH-q4
     POTENTIAL GTH-PBE-q4
    &END KIND
    &CELL
      A       10.850066031   0.000658669   0.083340847
      B       -5.424474593   9.398863300  -0.048913337
      C        0.296509001  -0.030263856  34.232310953
    &END CELL
    &COORD
      SCALED
C             0.4703736849        0.5701961674        0.2058670856 !I started from Ca(OH)(CO2)
O             0.3590334705        0.5228442406        0.2321309288
O             0.5925388310        0.6261189054        0.2184335940
Ca            0.0069607142       -0.0008271591       -0.0123298568
O             0.1165833872        0.2214420079        0.0215699618
O             0.2278456959        0.1082909317        0.1003396289
H             0.1161718833        0.2181045113        0.0499088091
H             0.2300329424        0.1038630517        0.0720051229
Ca            0.0038185520       -0.0008487632        0.1344767929
O             0.1174783873        0.2238846802        0.1678661298
O             0.2314378281        0.1098634306        0.9550448739
H             0.1121442331        0.2087224430        0.1958091664
H             0.2337798219        0.1091239077        0.9267796069
Ca            0.0070241171        0.3324846777       -0.0116940345
O             0.1164034977        0.5551171708        0.0214725558
O             0.2266855252        0.4433646729        0.1011513954
H             0.1154867506        0.5586901366        0.0498210537
H             0.2219816831        0.4401234627        0.0728180334
Ca            0.0031984631        0.3323095608        0.1361013741
O             0.1183951499        0.5567888117        0.1681457575
O             0.2307072673        0.4434015500        0.9550088859
H             0.1071224551        0.5701210411        0.1957107716
H             0.2312620601        0.4433094420        0.9267375037
Ca            0.0069932901        0.6656149541       -0.0125623009
O             0.1153152593        0.8873621054        0.0216129233
O             0.2273682771        0.7800413205        0.1001848589
H             0.1082136054        0.8841986846        0.0499457558
H             0.2293023218        0.7857860279        0.0718637474
Ca            0.0039004928        0.6663206552        0.1343954693
O             0.1141069189        0.8887164288        0.1675648441
O             0.2317561750        0.7776566942        0.9549911218
H             0.1068955161        0.8863754798        0.1957991022
H             0.2348429945        0.7796206661        0.9267338266
Ca            0.3403492610       -0.0008546093       -0.0113184027
O             0.4500489954        0.2219709636        0.0217405498
O             0.5615562088        0.1107135457        0.1014587760
H             0.4518718226        0.2265623006        0.0500828182
H             0.5578571250        0.1091632258        0.0731249043
Ca            0.3385613482        0.0005261108        0.1356238599
O             0.4464750768        0.2253837580        0.1674644477
O             0.5633557934        0.1097937962        0.9550215870
H             0.4451231297        0.2282889260        0.1957378543
H             0.5628229700        0.1092348611        0.9267581848
Ca            0.3406069315        0.3326558531       -0.0120205721
O             0.4496131328        0.5547314457        0.0219331785
O             0.5605162422        0.4451871029        0.1018546973
H             0.4456671450        0.5529467269        0.0502929978
H             0.5666902977        0.4523251981        0.0735548267
Ca            0.3338913725        0.3265774936        0.1321560140
O             0.4352000295        0.5508777162        0.1690749226
O             0.5647734687        0.4444784464        0.9551340590
H             0.2727049612        0.4839855903        0.2165817966
H             0.5670814853        0.4467432333        0.9268742846
Ca            0.3405654812        0.6659061317       -0.0119305477
O             0.4501777042        0.8882349728        0.0216926317
O             0.5607626524        0.7744400538        0.1016311266
H             0.4522878862        0.8872895141        0.0500311844
H             0.5670561317        0.7722881289        0.0733196820
Ca            0.3339205155        0.6693496987        0.1318353390
O             0.4464785760        0.8850325526        0.1671483515
O             0.5646624846        0.7761736208        0.9551448098
H             0.4443909693        0.8812902890        0.1954060994
H             0.5665339354        0.7747051964        0.9268819096
Ca            0.6737544392       -0.0007791151       -0.0121661960
O             0.7831106458        0.2215421006        0.0216528354
O             0.8963068878        0.1119131667        0.1012055242
H             0.7777649044        0.2190372280        0.0500026676
H             0.8986271130        0.1175215168        0.0728834870
Ca            0.6718856008       -0.0004010854        0.1349269671
O             0.7797035120        0.2212045932        0.1680310541
O             0.8977587473        0.1106352360        0.9548054116
H             0.7762930284        0.2194711947        0.1962994059
H             0.8995237885        0.1119373229        0.9265371689
Ca            0.6737507164        0.3325255893       -0.0120702898
O             0.7838836825        0.5547704144        0.0217237297
O             0.8962198753        0.4436594781        0.1013244847
H             0.7875122930        0.5531482060        0.0500297113
H             0.8978683015        0.4389922245        0.0729917712
Ca            0.6720112890        0.3336309328        0.1351732313
O             0.7850779396        0.5546209795        0.1670858716
O             0.8974765810        0.4427310292        0.9547360483
H             0.7638391754        0.5630192935        0.1942942603
H             0.8986281179        0.4412809836        0.9264689308
Ca            0.6739036294        0.6659498409       -0.0111766179
O             0.7836120485        0.8890706140        0.0217681213
O             0.8939344382        0.7765971732        0.1007334935
H             0.7869326886        0.8952634531        0.0500874612
H             0.8904313706        0.7743860063        0.0723859005
Ca            0.6759269040        0.6684966020        0.1360668368
O             0.7840459997        0.8927982227        0.1670295331
O             0.8963657605        0.7763480413        0.9549002203
H             0.7662958867        0.8681626384        0.1944992053
H             0.8946338002        0.7752944123        0.9266468256
    &END COORD
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME ../../../../test/BASIS_SET
    POTENTIAL_FILE_NAME  ../../../../test/GTH_POTENTIALS
    &QS
      EPS_DEFAULT 1.0E-7
    &END QS
    &MGRID
      NGRIDS 4
      CUTOFF 250
      REL_CUTOFF 50
    &END MGRID
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 300
      &DIAGONALIZATION  ON
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING  T
        METHOD BROYDEN_MIXING
        ALPHA 0.2
        BETA 0.2
      &END MIXING
    &END SCF
  &END DFT
  &PRINT
    &FORCES ON
    &END FORCES
  &END PRINT
&END FORCE_EVAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS  1500
    TIMESTEP 0.75
    TEMPERATURE 373.0
    !TEMP_TOL   50
    &THERMOSTAT
      &NOSE
        LENGTH 10
        YOSHIDA 3
        TIMECON 250.0
        MTS 2
      &END NOSE
    &END
    &PRINT
      &ENERGY
        &EACH
           MD 1
        &END
      &END

      &PROGRAM_RUN_INFO
        &EACH
           MD 1
        &END
      &END
      FORCE_LAST
    &END PRINT
  &END MD
 &FREE_ENERGY
  &METADYN
   DO_HILLS T
   LAGRANGE !lagrange scheme requires mass
   NT_HILLS 20
   SLOW_GROWTH
   TEMPERATURE 373
   WW 0.001
   HILL_TAIL_CUTOFF 2
   P_EXPONENT 4
   Q_EXPONENT 10
   &METAVAR
    MASS 50
    COLVAR 1
    SCALE 0.18
    LAMBDA 0.8
   &END METAVAR
   &METAVAR
    MASS 50
    COLVAR 2
    SCALE 0.18
    LAMBDA 0.8
   &END METAVAR
   &PRINT
    &COLVAR
     COMMON_ITERATION_LEVELS 3
     &EACH
      MD 1
     &END
    &END
   &END
  &END METADYN
 &END FREE_ENERGY
&END MOTION

@IF ( ${DO_RESTART} == YES )
&EXT_RESTART
  RESTART_FILE_NAME  met-1.restart
  RESTART_COUNTERS T
  RESTART_POS T
  RESTART_VEL  T
  RESTART_THERMOSTAT T
&END EXT_RESTART
@ENDIF
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