lagrangian multipliers

[xiaoliang]

Hi Teo,
Here is my input file,  It is just a small test.

&FORCE_EVAL
  &DFT
    &MGRID
      CUTOFF 200
      COMMENSURATE
    &END MGRID
    &QS
     EXTRAPOLATION PS
     EXTRAPOLATION_ORDER 3
     EPS_DEFAULT 1.0E-10
     MAP_CONSISTENT
    &END QS
    &SCF
       EPS_SCF 1.0E-3
       MIXING 0.4
       MAX_SCF 50
      &OT T
       PRECONDITIONER FULL_ALL
       MINIMIZER DIIS
       MAX_TAYLOR 6
       ENERGY_GAP 0.001
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
       &XC_GRID
       XC_DERIV SPLINE2_smooth
       &END XC_GRID
     &END XC
  &END DFT
  &SUBSYS
    &CELL
     ABC 15.8958 15.8958 19.000
     UNIT SCALED_ANGSTROM
    &END CELL
    &COORD
H    4.0184742102305968E-01    6.5638577118543209E-01
2.5449828296487889E-01
H    4.0087779180803569E-01    6.8865354104934458E-01
3.3203262279898720E-01
H    4.8707577537301567E-01    5.5461484426946361E-01
2.8635384434885029E-01
H    4.6064681428051948E-01    4.6118009374763949E-01
2.7978395917807886E-01
O    4.3783625449499484E-01    6.6655175000582512E-01
2.9586177542842043E-01
O    5.0496658882107948E-01    5.0023759592332766E-01
2.6668813509839309E-01
Na   -1.5140661375973647E-06    4.8050196800700355E-07
1.4586858857521645E-01
Na   -1.7916435594851865E-06    2.5000097748371641E-01
1.4586856019785744E-01
Na   -2.8022246228870742E-06    4.9999972654561144E-01
1.4589130607688179E-01
Na   -3.0096159158426850E-06    7.5000058358485759E-01
1.4586866684121382E-01
Na    2.4999929140768202E-01    9.5707704520992269E-07
1.4586732332094527E-01
Na    2.4999409782074347E-01    2.4999455772008732E-01
1.4586591336977206E-01
Na    2.4997026988085160E-01    4.9996662020048515E-01
1.4586763223990317E-01
Na    2.4995657023332112E-01    7.5003789380380868E-01
1.4584808759148070E-01
Na    5.0000189823942920E-01   -2.2199243274586249E-06
1.4589094811700218E-01
Na    5.0001284751667328E-01    2.5000647683394659E-01
1.4587477772034751E-01
Na    5.0006526111544716E-01    4.9998579932334533E-01
1.3759734836652329E-01
Na    5.0003545002364849E-01    7.5000582741396427E-01
1.4590242605133172E-01
Na    7.4999836242064797E-01    3.1123459304708345E-07
1.4586806075967209E-01
Na    7.5000121739200241E-01    2.4999805344765162E-01
1.4586479769571838E-01
Na    7.4997233335299649E-01    4.9999849116425503E-01
1.4588262449625054E-01
Na    7.4999671199511999E-01    7.5000143156017716E-01
1.4586551123549462E-01
Cl    1.2518867097401123E-01    1.2491516456871892E-01
1.5310004524480929E-01
Cl    1.2533441850283995E-01    3.7535635859599674E-01
1.5331902283454260E-01
Cl    1.2583461407934480E-01    6.2504017040519102E-01
1.5451409690402420E-01
Cl    1.2531943771542453E-01    8.7473550499641952E-01
1.5351834873178241E-01
Cl    3.7479262033667622E-01    1.2477875721428833E-01
1.5321449299099543E-01
Cl    3.7319282323716418E-01    3.7464597748598267E-01
1.5369775847908178E-01
Cl    3.6968390194489249E-01    6.2581761692988263E-01
1.4812124538999880E-01
Cl    3.7427064543750537E-01    8.7400730191696994E-01
1.5401358320436223E-01
Cl    6.2467179155134813E-01    1.2431897292525744E-01
1.5330012057259101E-01
Cl    6.2643474442694806E-01    3.7220517344053934E-01
1.4741142715241708E-01
Cl    6.2578391985996653E-01    6.2734430416436924E-01
1.4720847141833522E-01
Cl    6.2477561665620938E-01    8.7584753749968787E-01
1.5217060419821062E-01
Cl    8.7533340569222009E-01    1.2482969684112311E-01
1.5313628406905284E-01
Cl    8.7601232912963773E-01    3.7506705363185637E-01
1.5316065320646874E-01
Cl    8.7606135004670058E-01    6.2505149234086099E-01
1.5311773506721358E-01
Cl    8.7541955269295340E-01    8.7507038301919664E-01
1.5310710596215151E-01
    &END COORD
    &KIND Na
      BASIS_SET SZV-GTH-q9
      POTENTIAL GTH-PBE-q9
    &END KIND

    &KIND Cl
      BASIS_SET SZV-GTH-q7
      POTENTIAL GTH-PBE-q7
    &END KIND

    &KIND H
      BASIS_SET SZV-GTH-q1
      POTENTIAL GTH-PBE-q1
      MASS 2.0
    &END KIND

    &KIND O
      BASIS_SET SZV-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND

     &COLVAR
      &DISTANCE
       &POINT
         ATOMS 1 2 5
       &END POINT
       &POINT
         ATOMS 3 4 6
       &END POINT
       ATOMS 1 2
      &END DISTANCE
      &PRINT
       &PROGRAM_RUN_INFO ON
       &END PROGRAM_RUN_INFO
      &END PRINT
     &END COLVAR

  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS   10
    TIMESTEP 1
    TEMPERATURE 300.0
    TEMP_TOL  0
     &THERMOSTAT
      REGION GLOBAL
      &NOSE
       LENGTH 4
       YOSHIDA 5
       TIMECON 100.
       MTS 2
     &END NOSE
    &END THERMOSTAT
  &END MD

  &CONSTRAINT

    &COLLECTIVE
     COLVAR 1
     INTERMOLECULAR T
     TARGET  [angstrom] 3
    &END COLLECTIVE

    &LAGRANGE_MULTIPLIERS ON
    &END LAGRANGE_MULTIPLIERS

  &END CONSTRAINT

&END MOTION

Actually the distance between two centers of mass are fixed. In the
*.LagrangeMultLog file, Rattle and Shake lagrange multiplier are both
printed out.
like:

Shake  Lagrangian Multipliers:             2.798220972
Rattle Lagrangian Multipliers:            -2.890137362

Other question is that when I run constrained MD, it seems that the
REGION in THERMOSTAT section can not be set to MASSIVE.