[CP2K-user] Thermostat setup for ADIABATIC_DYNAMICS (CAFES)

[Dongyue Liang]

Dear experts,

I'm trying to apply adiabatic dynamics (CAFES) with DFT MD at an oxide 
material - water interface system. Before CAFES, I have performed short (~2 
ps) NVT simulation and it works fine. When I try to set up CAFES, I got the 
following error:

 *******************************************************************************
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   *
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    *
 * [ABORT]                                                                  
   *
 *  \___/                             CPASSERT failed                      
    *
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    *
 *  O/|                                                                    
    *
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    *
 * / \                                
motion/thermostat/thermostat_utils.F:507 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            2 qs_mol_dyn_low
            1 CP2K

I'm attaching my input file at the end of the message. One thing to mention 
is that, this error message shows up even when I set the 
ADIABATIC_DYNAMICS/THERMOSTAT_FAST/REGION to NONE. However, a regular NVT 
setup with everything else identical initializes just fine.
 
I'm new to CP2K and ab initio MD. Any suggestions will be appreciated.

Best regards,
Dongyue

Input file:

&FORCE_EVAL
  METHOD Quickstep
!  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      COMMENSURATE
      CUTOFF 500
      REL_CUTOFF 40
      NGRIDS 6
    &END MGRID
    &QS
      METHOD GPW
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      MAX_SCF 50
      SCF_GUESS RESTART
      EPS_SCF 1.0E-6
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 500
      &END
      &OT
        PRECONDITIONER  FULL_SINGLE_INVERSE
        MINIMIZER DIIS
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
         TYPE DFTD3
         PARAMETER_FILE_NAME dftd3.dat
         REFERENCE_FUNCTIONAL PBE
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 9.84650676 11.3670307 42.6
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME equil.pdb
      COORDINATE pdb
      CONN_FILE_FORMAT psf
      CONN_FILE_NAME solvation_mod_mass.psf
      PARA_RES .FALSE.
    &END TOPOLOGY
    &KIND LIXI
      ELEMENT Li
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q3
    &END KIND
    &KIND COXI
      ELEMENT Co
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q17
    &END KIND
    &KIND OXI1
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND OXI2
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND OXH1
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND OXH2
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND OXT1
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND OXT2
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND HTX
      ELEMENT H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
      MASS 2.016
    &END KIND
    &KIND OT
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND HT
      ELEMENT H
      MASS 2.016
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&MOTION
 &MD
   ENSEMBLE NVT_ADIABATIC !NVT
   TIMESTEP 0.5
   STEPS    10000
   &ADIABATIC_DYNAMICS
     TEMP_FAST 1200
     TEMP_SLOW 300
     &THERMOSTAT_FAST
       REGION NONE !DEFINED
       &DEFINE_REGION
         LIST 4
       &END DEFINE_REGION
       &NOSE
         LENGTH 3
         YOSHIDA 3
         TIMECON 100
         MTS 2
       &END NOSE
     &END THERMOSTAT_FAST
     &THERMOSTAT_SLOW
       REGION GLOBAL !DEFINED
       &NOSE
         LENGTH 3
         YOSHIDA 3
         TIMECON 100
         MTS 2
       &END NOSE
!       &DEFINE_REGION
!         LIST 1..3
!         LIST 5..531
!       &END DEFINE_REGION
     &END THERMOSTAT_SLOW
   &END ADIABATIC_DYNAMICS
!   TEMPERATURE 300
!   &THERMOSTAT
!     &NOSE
!       LENGTH 3
!       YOSHIDA 3
!       TIMECON 100
!       MTS 2
!     &END NOSE
!   &END THERMOSTAT
   &PRINT
     &ENERGY
      &EACH
        MD 1
      &END
     &END ENERGY
     &COEFFICIENTS
      &EACH
        MD 1
      &END
     &END COEFFICIENTS
     &TEMP_KIND
      &EACH
        MD 1
      &END
     &END TEMP_KIND
     &PROGRAM_RUN_INFO
      &EACH
        MD 10
      &END
     &END PROGRAM_RUN_INFO
   &END PRINT
 &END MD
 &PRINT
  &VELOCITIES OFF
  &END VELOCITIES
  &FORCES OFF
  &END FORCES
  &RESTART_HISTORY OFF
  &END RESTART_HISTORY
  &RESTART
      &EACH
        MD 2
      &END
  &END RESTART
  &TRAJECTORY
    &EACH
      MD 2
    &END EACH
    FORMAT DCD
  &END
 &END PRINT
&END MOTION

&GLOBAL
  PROJECT lco_md
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL

&EXT_RESTART
  RESTART_FILE_NAME lco_md-1.restart
  RESTART_DEFAULT F
  RESTART_POS T
  RESTART_VEL T
  RESTART_CELL T
  RESTART_CORE_POS T
  RESTART_CORE_VELOCITY T
&END EXT_RESTART

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