[CP2K-user] [CP2K:21207] Re: Langevin simulation error in CP2K
张逸晨
zhangyichen2806 at gmail.com
Tue Feb 25 12:05:39 UTC 2025
Dear Marcella,
I have resolved the previous issue, and I sincerely appreciate your help.
However, I’m encountering a new problem regarding the temperature stability
in my simulation. Below are the parameters I’m using:
&MD TIMESTEP 1 TEMPERATURE 298.15 ENSEMBLE LANGEVIN STEPS 1000 &LANGEVIN
GAMMA 0.01 NOISY_GAMMA 0.0001 &END LANGEVIN &THERMAL_REGION
DO_LANGEVIN_DEFAULT F &DEFINE_REGION TEMPERATURE 298.15 DO_LANGEVIN T LIST
1..282 377..517 NOISY_GAMMA_REGION 2.2E-4 &END DEFINE_REGION &DEFINE_REGION
TEMPERATURE 298.15 DO_LANGEVIN T LIST 283..376 518 NOISY_GAMMA_REGION 5E-5
&END DEFINE_REGION &END THERMAL_REGION &END MD
The temperature in the ener file is continuously dropping, and I’m
wondering how I could adjust the settings to keep it stable around 300 K.
I would greatly appreciate any suggestions or guidance you may have.
Best regards,
Zhang Yichen
在2025年2月22日星期六 UTC+8 16:42:13<Marcella Iannuzzi> 写道：
> HI Zhang Yichen
>
> There should be no commas in the lists of atoms
> LIST 1..282, 377..517
> Regards
> Marcella
>
>
>
> On Saturday, February 22, 2025 at 7:15:11 AM UTC+1 zhangyi... at gmail.com
> wrote:
>
>> Dear CP2K Community,
>>
>> I am encountering an error while running a Langevin simulation in CP2K. I
>> would appreciate your assistance in resolving this issue.
>>
>> *Input File:*
>>
>> &GLOBAL
>> PROJECT cp2k
>> PRINT_LEVEL LOW
>> RUN_TYPE MD
>> &END GLOBAL
>>
>> &MOTION
>> &MD
>> ENSEMBLE LANGEVIN
>> STEPS 200
>> TIMESTEP 1
>> TEMPERATURE 298.15
>> &LANGEVIN
>> GAMMA 0.005
>> NOISY_GAMMA 0.0001
>> &END LANGEVIN
>> &THERMAL_REGION
>> DO_LANGEVIN_DEFAULT F
>> &DEFINE_REGION
>> TEMPERATURE 298.15
>> DO_LANGEVIN T
>> LIST 1..282, 377..517
>> NOISY_GAMMA_REGION 1E-4
>> &END DEFINE_REGION
>> &DEFINE_REGION
>> TEMPERATURE 298.15
>> DO_LANGEVIN F
>> LIST 283..376, 518
>> NOISY_GAMMA_REGION 1E-6
>> &END DEFINE_REGION
>> &END THERMAL_REGION
>> &END MD
>> &GEO_OPT
>> TYPE MINIMIZATION #Search for minimum
>> KEEP_SPACE_GROUP F #If T, then space group will be detected and
>> preserved
>> OPTIMIZER LBFGS #Can also be CG (more robust for difficult cases) or
>> BFGS
>> &LBFGS
>> TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
>> MAX_H_RANK 5 #Larger values (e.g. 30) will accelerate convergence
>> behaviour at the cost of a larger memory consumption
>> &END LBFGS
>> MAX_ITER 500 #Maximum number of geometry optimization
>> MAX_DR 3E-3 #Maximum geometry change
>> RMS_DR 1.5E-3 #RMS geometry change
>> MAX_FORCE 6E-4 #Maximum force
>> RMS_FORCE 3E-4 #RMS force
>> &END GEO_OPT
>> &PRINT
>> &TRAJECTORY
>> FORMAT xyz
>> &EACH
>> MD 1
>> &END EACH
>> &END TRAJECTORY
>> &VELOCITIES
>> &EACH
>> MD 1
>> &END EACH
>> &END VELOCITIES
>> &RESTART
>> BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means
>> never
>> &END RESTART
>> &RESTART_HISTORY
>> &EACH
>> MD 500
>> &END EACH
>> &END RESTART_HISTORY
>> &END PRINT
>> &END MOTION
>>
>> &FORCE_EVAL
>> METHOD Quickstep
>> &SUBSYS
>> &CELL
>> ABC 17.0434 14.7600 20.0000
>> ALPHA_BETA_GAMMA 90 90 90
>> PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
>> &END CELL
>> &COORD
>> @INCLUDE 'coord.inc'
>> &END COORD
>> &KIND Fe
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q16
>> &END KIND
>> &KIND O
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q6
>> &END KIND
>> &KIND C
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q4
>> &END KIND
>> &KIND H
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q1
>> MASS 2.0
>> &END KIND
>> &KIND N
>> BASIS_SET DZVP-MOLOPT-SR-GTH
>> POTENTIAL GTH-PBE-q5
>> &END KIND
>> &END SUBSYS
>>
>> &DFT
>> UKS T
>> @SET DATAPATH /public/home/chenyicong/cp2k_data
>> POTENTIAL_FILE_NAME ${DATAPATH}/GTH_POTENTIALS
>> BASIS_SET_FILE_NAME ${DATAPATH}/BASIS_MOLOPT
>> WFN_RESTART_FILE_NAME ./RESTART.wfn
>> CHARGE 0 #Net charge
>> MULTIPLICITY 1 #Spin multiplicity
>> &QS
>> EXTRAPOLATION_ORDER 0#need test 0 1 2 3
>> EPS_PGF_ORB 1.0E-6
>> EXTRAPOLATION ASPC
>> EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy
>> will be correct up to this value
>> &END QS
>> &XC
>> &XC_FUNCTIONAL PBE
>> &END XC_FUNCTIONAL
>> &XC_GRID
>> XC_SMOOTH_RHO NN10
>> XC_DERIV SPLINE2_SMOOTH
>> &END XC_GRID
>> &VDW_POTENTIAL
>> POTENTIAL_TYPE PAIR_POTENTIAL
>> &PAIR_POTENTIAL
>> PARAMETER_FILE_NAME ${DATAPATH}/dftd3.dat
>> TYPE DFTD3
>> REFERENCE_FUNCTIONAL PBE
>> R_CUTOFF 10.
>> &END PAIR_POTENTIAL
>> &END VDW_POTENTIAL
>> &END XC
>> &MGRID
>> CUTOFF 400
>> NGRIDS 20
>> REL_CUTOFF 40
>> &END MGRID
>> &SCF
>> SCF_GUESS RESTART
>> MAX_SCF 100 #Maximum number of steps of inner SCF
>> EPS_SCF 1.0E-05 #Convergence threshold of density matrix of inner
>> SCF
>> MAX_SCF_HISTORY 5
>> &OT
>> PRECONDITIONER FULL_SINGLE_INVERSE
>> #FULL_KINETIC&FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better
>> but quite expensive for large system
>> MINIMIZER BROYDEN #CG is worth to consider in difficult cases
>> BROYDEN_BETA 0.9
>> BROYDEN_SIGMA 0.1
>> LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is
>> default. 3PNT is more expensive but may be better. GOLD is best but very
>> expensive
>> &END OT
>> &OUTER_SCF
>> MAX_SCF 20 #Maximum number of steps of outer SCF
>> EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
>> &END OUTER_SCF
>> &MIXING ON
>> ALPHA 0.1
>> BETA 0.5
>> &END MIXING
>> &PRINT
>> &RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn
>> file
>> FILENAME =RESTART.wfn
>> BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0
>> means never
>> &END RESTART
>> &END PRINT
>> &END SCF
>> &END DFT
>>
>> &PRINT
>> &FORCES ON
>> &END FORCES
>> &END PRINT
>> &END FORCE_EVAL
>>
>> *Error Message:*
>>
>> [image: WeChat21f164d341cdf7c90fcd0053d7821503.jpg]
>>
>> Thank you in advance for your help.
>>
>> Best regards,
>>
>> Zhang Yichen
>>
>
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