[CP2K-user] [CP2K:18916] Re: Regarding using Plumed as an external engine for OPES Metadynamics in Cp2k

[Ivan Gladich]

Hi
This is more a question for the PLUMED forum...
however, 
1) add TEMP keyword as you did
2) just add at the beginning of your plumed.dat the following
FLUSH STRIDE=1
The default in plumed is 10000 steps (if I recall well)

Hope it helps

Ivan



On Sunday, June 11, 2023 at 8:41:49 PM UTC+3 Anmol wrote:

> Dear users of CP2K,
>
> I am attempting to run OPES Metadynamics in CP2K, using PLUMED as an 
> external driver. I am encountering two problems with my setup:
>
> Issue with temperature specification in PLUMED input file:
> ===================================
> plumed_inupt_file
> UNITS LENGTH=A ENERGY=kcal/mol TIME=fs
> cv1: DISTANCE ATOMS=4,13
> cv2: DISTANCE ATOMS=1,16
> opes: OPES_METAD_EXPLORE ARG=cv1,cv2 PACE=20 BARRIER=50 *TEMP=300*
> uwall: UPPER_WALLS ARG=cv1,cv2 AT=3.0,3.0 KAPPA=40,40
> PRINT STRIDE=20 FILE=COLVAR ARG=*
> =======================================
> When I omit the temperature specification in my PLUMED input file, I 
> receive the following error message:
>
> PLUMED: 
> ################################################################################
> PLUMED: 
> PLUMED: 
> PLUMED: +++ PLUMED error
> PLUMED: +++ at OPESmetad.cpp:379, function 
> PLMD::opes::OPESmetad<mode>::OPESmetad(const PLMD::ActionOptions&) [with 
> mode = PLMD::opes::exploration]
> PLUMED: +++ assertion failed: kbt_>0
> PLUMED: +++ message follows +++
> PLUMED: your MD engine does not pass the temperature to plumed, you must 
> specify it using TEMP
> PLUMED: 
> PLUMED: 
> ################################################################################
>
> Issue with COLVAR file generation:
> Interestingly, when I include the TEMP keyword in the PLUMED input file, 
> the program runs without any errors, but it still doesn't write anything to 
> the COLVAR file.
>
> below is my cp2k input file
> =================
> &GLOBAL
>   PROJECT aimtd
>   RUN_TYPE MD
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
>
> !&EXT_RESTART
>     !RESTART_FILE_NAME aimd-nvt-1.restart
> !&END
>
> &MOTION
> &GEO_OPT
>    OPTIMIZER LBFGS
>    MAX_ITER  100
>    MAX_FORCE 1.0E-03
>    RMS_DR    1.0E-03
>    RMS_FORCE 1.0E-03
>    MAX_DR    1.0E-03
>    &LBFGS
>    &END
>  &END
>
>   &MD
>     ENSEMBLE NVT
>     TEMPERATURE 300
>     TIMESTEP 0.5
>     STEPS 10000
> &THERMOSTAT
> TYPE CSVR
> &CSVR
> TIMECON 1
> &END CSVR
> &END THERMOSTAT
>   &END MD
>
>  &PRINT
>     &TRAJECTORY
>       ADD_LAST NUMERIC
>       FORMAT PDB
>       &EACH
>         MD 1
>       &END EACH
>     &END TRAJECTORY
>     
>     &RESTART
>       ADD_LAST NUMERIC
>       &EACH
>         MD 1
>       &END EACH
>     &END RESTART
>     &RESTART_HISTORY ON
>     &END
>
>    &FORCES
>      FILENAME forces_nvt
>      &EACH
>      MD 1
>      &END EACH
>    &END FORCES
>
>   &STRESS
>      FILENAME stress_nvt
>      &EACH
>      MD 1
>      &END EACH
>    &END STRESS
>    
>  &END PRINT
>
> &FREE_ENERGY
> &METADYN
>  USE_PLUMED .TRUE.
>  PLUMED_INPUT_FILE metad_plumed.dat
> &END METADYN
> &END FREE_ENERGY
>
> &END MOTION
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     BASIS_SET_FILE_NAME GTH_BASIS_SET
>     POTENTIAL_FILE_NAME POTENTIAL
>     &QS
>       EPS_DEFAULT 1.0E-07
>     &END QS
>     &MGRID
>       CUTOFF 400
>       NGRIDS 4
>       REL_CUTOFF 70
>     &END MGRID
>
>     &SCF
> SCF_GUESS ATOMIC
>   EPS_SCF 1.0E-07
>   MAX_SCF 20
>   &OT ON
>   MINIMIZER DIIS
>   PRECONDITIONER FULL_ALL
>   &END OT
>   &OUTER_SCF
>   MAX_SCF 100
>   &END OUTER_SCF
>     &END SCF
>
>     &XC
>       &XC_FUNCTIONAL
> &MGGA_XC_B97M_V
> &END MGGA_XC_B97M_V
>       &END XC_FUNCTIONAL
>       &VDW_POTENTIAL
>       &NON_LOCAL
>       TYPE RVV10
>       &END NON_LOCAL
>       &END VDW_POTENTIAL
>     &END XC
>
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       ABC 11.76   11.76   11.76
>     &END CELL
>     &TOPOLOGY
>       COORD_FILE_NAME new_sys.xyz
>       COORD_FILE_FORMAT XYZ
>     &END TOPOLOGY
>     &KIND C
>         ELEMENT C
>         BASIS_SET TZV2P-GTH-q4
>         POTENTIAL GTH-BLYP-q4
>         &END KIND
>     &KIND H
>         ELEMENT H
>         BASIS_SET TZV2P-GTH-q1
>         POTENTIAL GTH-BLYP-q1
>         &END KIND
>     &KIND O
>         ELEMENT O
>         BASIS_SET TZV2P-GTH-q6
>         POTENTIAL GTH-BLYP-q6
>         &END KIND
>
>   &END SUBSYS
> &END FORCE_EVAL
> ==========================
>
> How to solve these two errors?
>
> Regards
> Anmol  
>

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