[CP2K-user] [CP2K:21195] Langevin simulation error in CP2K
张逸晨
zhangyichen2806 at gmail.com
Sat Feb 22 01:11:48 UTC 2025
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
--
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 visit https://groups.google.com/d/msgid/cp2k/1ba461dc-3bc2-4497-bfe1-9a055cf1f196n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250221/6bcc4ab2/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: chemical/x-gamess-input
Size: 4646 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250221/6bcc4ab2/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.out
Type: application/octet-stream
Size: 1041 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250221/6bcc4ab2/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: WeChat21f164d341cdf7c90fcd0053d7821503.jpg
Type: image/jpeg
Size: 98550 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250221/6bcc4ab2/attachment-0001.jpg>
More information about the CP2K-user
mailing list