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UO2-2x2x2-cascade-1.inp
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UO2-2x2x2-cascade-1.inp
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&GLOBAL
FLUSH_SHOULD_FLUSH
PRINT_LEVEL medium
PROJECT UO2-2x2x2-cascade-1
RUN_TYPE md
&END GLOBAL
&MOTION
&MD
# COMVEL_TOL 1.0E-7
DISPLACEMENT_TOL [angstrom] 0.04
ENSEMBLE NVE
STEPS 20
TEMPERATURE [K] 0.0
TEMP_KIND
TEMP_TOL [K] 0.0
TIMESTEP [fs] 0.5
&CASCADE on
ENERGY [hartree] 100.0
&ATOM_LIST
1 1.0 1.0 1.0 2.0
# 2 1.0 2.0 3.0 2.0 # disabled by comment
5 0.0 0.0 1.0 7.5
6 2.0 1.0 0.0 0.0 # disabled by weight value
&END ATOM_LIST
&END CASCADE
&PRINT
FORCE_LAST
&CENTER_OF_MASS
&EACH
MD 1
&END EACH
&END CENTER_OF_MASS
&ENERGY
&EACH
MD 1
&END EACH
&END ENERGY
&PROGRAM_RUN_INFO
&EACH
MD 1
&END EACH
&END PROGRAM_RUN_INFO
&TEMP_KIND
&EACH
MD 1
&END EACH
&END TEMP_KIND
&END PRINT
# &THERMAL_REGION
# &DEFINE_REGION
# LIST 1
# TEMPERATURE [K] 300.0
# TEMP_TOL [K] 15.0
# &END DEFINE_REGION
# &END THERMAL_REGION
&END MD
&PRINT
&CELL off
&EACH
MD 1
&END EACH
&END CELL
&RESTART
ADD_LAST NUMERIC
BACKUP_COPIES 1
&EACH
MD 5
&END EACH
&END RESTART
&RESTART_HISTORY off
&END RESTART_HISTORY
&STRESS on
&EACH
MD 1
&END EACH
&END STRESS
&TRAJECTORY on
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES on
&EACH
MD 1
&END EACH
&END VELOCITIES
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Fist
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
ZBL_SCATTERING
&CHARGE
ATOM U
CHARGE +3.227252
&END CHARGE
&CHARGE
ATOM O
CHARGE -1.613626
&END CHARGE
&NONBONDED
&BUCK4RANGES
A [eV] 11272.6
ATOMS O O
B [angstrom^-1] 1/0.1363
C [eV*angstrom^6] 134.0
R1 [angstrom] 1.2
R2 [angstrom] 2.1
R3 [angstrom] 2.6
RCUT [angstrom] 5.2
&END BUCK4RANGES
&WILLIAMS
A [eV] 566.498
ATOMS O U
B [angstrom^-1] 1/0.42056
C [eV*angstrom^6] 0.0
RCUT [angstrom] 5.2
&END WILLIAMS
&WILLIAMS
A [eV] 0.0
ATOMS U U
B [angstrom^-1] 0.0
C [eV*angstrom^6] 0.0
RCUT [angstrom] 5.2
&END WILLIAMS
&END NONBONDED
&SPLINE
EMAX_ACCURACY [hartree] 0.02
EMAX_SPLINE [hartree] 1.0E4
EPS_SPLINE [hartree] 1.0E-7
R0_NB [angstrom] 0.1
&END SPLINE
&END FORCEFIELD
&POISSON
&EWALD
ALPHA [angstrom^-1] 0.35
EWALD_TYPE spme
GMAX 16 16 16
&RS_GRID
DISTRIBUTION_TYPE automatic
&END RS_GRID
&END EWALD
&END POISSON
&END MM
&PRINT
&PROGRAM_RUN_INFO
&EACH
MD 1
&END EACH
&END PROGRAM_RUN_INFO
&END PRINT
&SUBSYS
&CELL
ABC 10.8949 10.8949 10.8949
&END CELL
&COORD
U 0.000000 0.000000 0.000000 UO2 1
U 0.000000 2.723735 2.723735 UO2 1
U 2.723735 0.000000 2.723735 UO2 1
U 2.723735 2.723735 0.000000 UO2 1
O 1.361868 1.361868 1.361868 UO2 1
O 1.361868 1.361868 4.085602 UO2 1
O 1.361868 4.085602 1.361868 UO2 1
O 4.085602 1.361868 1.361868 UO2 1
O 1.361868 4.085602 4.085602 UO2 1
O 4.085602 1.361868 4.085602 UO2 1
O 4.085602 4.085602 1.361868 UO2 1
O 4.085602 4.085602 4.085602 UO2 1
U 0.000000 0.000000 5.447470 UO2 2
U 0.000000 2.723735 8.171205 UO2 2
U 2.723735 0.000000 8.171205 UO2 2
U 2.723735 2.723735 5.447470 UO2 2
O 1.361868 1.361868 6.809337 UO2 2
O 1.361868 1.361868 9.533072 UO2 2
O 1.361868 4.085602 6.809337 UO2 2
O 4.085602 1.361868 6.809337 UO2 2
O 1.361868 4.085602 9.533072 UO2 2
O 4.085602 1.361868 9.533072 UO2 2
O 4.085602 4.085602 6.809337 UO2 2
O 4.085602 4.085602 9.533072 UO2 2
U 0.000000 5.447470 0.000000 UO2 3
U 0.000000 8.171205 2.723735 UO2 3
U 2.723735 5.447470 2.723735 UO2 3
U 2.723735 8.171205 0.000000 UO2 3
O 1.361868 6.809337 1.361868 UO2 3
O 1.361868 6.809337 4.085602 UO2 3
O 1.361868 9.533072 1.361868 UO2 3
O 4.085602 6.809337 1.361868 UO2 3
O 1.361868 9.533072 4.085602 UO2 3
O 4.085602 6.809337 4.085602 UO2 3
O 4.085602 9.533072 1.361868 UO2 3
O 4.085602 9.533072 4.085602 UO2 3
U 0.000000 5.447470 5.447470 UO2 4
U 0.000000 8.171205 8.171205 UO2 4
U 2.723735 5.447470 8.171205 UO2 4
U 2.723735 8.171205 5.447470 UO2 4
O 1.361868 6.809337 6.809337 UO2 4
O 1.361868 6.809337 9.533072 UO2 4
O 1.361868 9.533072 6.809337 UO2 4
O 4.085602 6.809337 6.809337 UO2 4
O 1.361868 9.533072 9.533072 UO2 4
O 4.085602 6.809337 9.533072 UO2 4
O 4.085602 9.533072 6.809337 UO2 4
O 4.085602 9.533072 9.533072 UO2 4
U 5.447470 0.000000 0.000000 UO2 5
U 5.447470 2.723735 2.723735 UO2 5
U 8.171205 0.000000 2.723735 UO2 5
U 8.171205 2.723735 0.000000 UO2 5
O 6.809337 1.361868 1.361868 UO2 5
O 6.809337 1.361868 4.085602 UO2 5
O 6.809337 4.085602 1.361868 UO2 5
O 9.533072 1.361868 1.361868 UO2 5
O 6.809337 4.085602 4.085602 UO2 5
O 9.533072 1.361868 4.085602 UO2 5
O 9.533072 4.085602 1.361868 UO2 5
O 9.533072 4.085602 4.085602 UO2 5
U 5.447470 0.000000 5.447470 UO2 6
U 5.447470 2.723735 8.171205 UO2 6
U 8.171205 0.000000 8.171205 UO2 6
U 8.171205 2.723735 5.447470 UO2 6
O 6.809337 1.361868 6.809337 UO2 6
O 6.809337 1.361868 9.533072 UO2 6
O 6.809337 4.085602 6.809337 UO2 6
O 9.533072 1.361868 6.809337 UO2 6
O 6.809337 4.085602 9.533072 UO2 6
O 9.533072 1.361868 9.533072 UO2 6
O 9.533072 4.085602 6.809337 UO2 6
O 9.533072 4.085602 9.533072 UO2 6
U 5.447470 5.447470 0.000000 UO2 7
U 5.447470 8.171205 2.723735 UO2 7
U 8.171205 5.447470 2.723735 UO2 7
U 8.171205 8.171205 0.000000 UO2 7
O 6.809337 6.809337 1.361868 UO2 7
O 6.809337 6.809337 4.085602 UO2 7
O 6.809337 9.533072 1.361868 UO2 7
O 9.533072 6.809337 1.361868 UO2 7
O 6.809337 9.533072 4.085602 UO2 7
O 9.533072 6.809337 4.085602 UO2 7
O 9.533072 9.533072 1.361868 UO2 7
O 9.533072 9.533072 4.085602 UO2 7
U 5.447470 5.447470 5.447470 UO2 8
U 5.447470 8.171205 8.171205 UO2 8
U 8.171205 5.447470 8.171205 UO2 8
U 8.171205 8.171205 5.447470 UO2 8
O 6.809337 6.809337 6.809337 UO2 8
O 6.809337 6.809337 9.533072 UO2 8
O 6.809337 9.533072 6.809337 UO2 8
O 9.533072 6.809337 6.809337 UO2 8
O 6.809337 9.533072 9.533072 UO2 8
O 9.533072 6.809337 9.533072 UO2 8
O 9.533072 9.533072 6.809337 UO2 8
O 9.533072 9.533072 9.533072 UO2 8
&END COORD
&PRINT
&TOPOLOGY_INFO
XYZ_INFO
&END TOPOLOGY_INFO
&END PRINT
&TOPOLOGY
CONNECTIVITY user
DISABLE_EXCLUSION_LISTS
PARA_RES off
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL