mirror of
https://github.com/cp2k/cp2k.git
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127 lines
2.6 KiB
Text
127 lines
2.6 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT H2O_MC
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RUN_TYPE MC
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&END GLOBAL
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&MOTION
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&MC
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BOX2_FILE_NAME GEMC_NVT_box1.inp
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ENSEMBLE GEMC_NVT
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ETA 0.0
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IPRINT 1
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LBIAS yes
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LSTOP yes
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NMOVES 8
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NSTEP 5
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NSWAPMOVES 640
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PRESSURE 1.013
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RESTART no
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RESTART_FILE_NAME mc_restart_2
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TEMPERATURE 398.0
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VIRIAL_TEMPS 300.0
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&AVBMC
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AVBMC_ATOM 1
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AVBMC_RMAX 5.0
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AVBMC_RMIN 1.0
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PBIAS 0.5
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&END AVBMC
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&MAX_DISPLACEMENTS
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&BOX_DISPLACEMENTS
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RMVOLUME 100.5
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&END BOX_DISPLACEMENTS
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&MOL_DISPLACEMENTS
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RMANGLE 3.0
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RMBOND 0.074
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RMDIHEDRAL 3.0
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RMROT 26.0
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RMTRANS 0.38
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&END MOL_DISPLACEMENTS
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&END MAX_DISPLACEMENTS
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&MOVE_PROBABILITIES
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PMAVBMC 0.0
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PMHMC 0.0
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PMSWAP 0.20
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PMTRAION 0.30
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PMTRANS 0.60
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PMVOLUME 0.05
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&BOX_PROBABILITIES
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PMHMC_BOX 1.0
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PMVOL_BOX 1.0
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&END BOX_PROBABILITIES
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&MOL_PROBABILITIES
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PMAVBMC_MOL 1.0
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PMROT_MOL 1.0
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PMSWAP_MOL 1.0
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PMTRAION_MOL 1.0
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PMTRANS_MOL 1.0
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&END MOL_PROBABILITIES
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&END MOVE_PROBABILITIES
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&MOVE_UPDATES
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IUPTRANS 100
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IUPVOLUME 100
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&END MOVE_UPDATES
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&END MC
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&END MOTION
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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BASIS_SET_FILE_NAME GTH_BASIS_SETS
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POTENTIAL_FILE_NAME POTENTIAL
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&MGRID
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CUTOFF 280
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&END MGRID
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&QS
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&END QS
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&SCF
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SCF_GUESS ATOMIC
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&END SCF
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&XC
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&VDW_POTENTIAL
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POTENTIAL_TYPE PAIR_POTENTIAL
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&PAIR_POTENTIAL
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REFERENCE_FUNCTIONAL BLYP
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R_CUTOFF 40.0
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TYPE DFTD2
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&END PAIR_POTENTIAL
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&END VDW_POTENTIAL
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&XC_FUNCTIONAL BLYP
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&END XC_FUNCTIONAL
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&XC_GRID
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XC_DERIV SPLINE2
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XC_SMOOTH_RHO NONE
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&END XC_GRID
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&END XC
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&END DFT
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&SUBSYS
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&CELL
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ABC 13.7151207699 13.7151207699 13.7151207699
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&CELL_REF
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ABC 13.7151207699 13.7151207699 13.7151207699
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&END CELL_REF
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&END CELL
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&COORD
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O 13.1779883350 8.9214180705 5.1902213536
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H 13.3828683168 9.2342606524 4.3639256307
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H 13.7147571409 9.5608252452 5.7190700492
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&END COORD
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&KIND H
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BASIS_SET TZV2P-GTH
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POTENTIAL GTH-BLYP-q1
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&END KIND
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&KIND O
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BASIS_SET TZV2P-GTH
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POTENTIAL GTH-BLYP-q6
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&END KIND
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&TOPOLOGY
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CONNECTIVITY MOL_SET
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&MOL_SET
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&MOLECULE
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CONN_FILE_NAME topology_atoms_WAT.psf
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NMOL 1
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&END MOLECULE
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&END MOL_SET
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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