[CP2K-user] [CP2K:14830] Re: Thermostat setup for ADIABATIC_DYNAMICS (CAFES)
Dongyue Liang
dlia... at wisc.edu
Wed Feb 24 19:47:54 UTC 2021
Hi,
I'm trying to get some insights of metal ion dissolution at oxide material - water interface. As an initial attempt, I hope to selectively assign high temperature to one ion to get it "pushed" out from the surface and see how it evolves.
Best,
Dongyue
________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of chris... at pnnl.gov <cjm... at charter.net>
Sent: Wednesday, February 24, 2021 1:35 PM
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:14830] Re: Thermostat setup for ADIABATIC_DYNAMICS (CAFES)
The CAFES is used if you have a system that allows one to choose "fast" and "slow" degrees of freedom.. Is this what you want?
On Monday, February 22, 2021 at 10:14:40 AM UTC-8 dl... at wisc.edu wrote:
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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