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

[Anmol]

Hi Ivan
Thanks for your suggestion. It's working fine now.
Regards
Anmol


On Mon, Jun 12, 2023 at 12:12 PM Ivan Gladich <igladich.gmx at gmail.com>
wrote:

> 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
>>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/4e829a39-bf73-4d1f-8cef-7352138477d8n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/4e829a39-bf73-4d1f-8cef-7352138477d8n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CANvrcEgXSozm7ShT0mieTyjvU7a%3Dp8jkjoP0KQUb2kPcWTGA3g%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230612/5a152c53/attachment.htm>