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

[Dongyue Liang]

Hi,

If anyone could point me to or share with me any example input files of 
CAFES with CP2K, that will also be very helpful.

Thanks again.

Best,
Dongyue

On Saturday, February 20, 2021 at 1:30:16 PM UTC-5 Dongyue Liang wrote:

> 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:
>
>
>  *******************************************************************************
>  *   ___                                                                  
>      *
>  *  /   \                                                                  
>     *
>  * [ABORT]                                                                
>      *
>  *  \___/                             CPASSERT failed                      
>     *
>  *    |                                                                    
>     *
>  *  O/|                                                                    
>     *
>  * /| |                                                                    
>     *
>  * / \                                
> 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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