comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions
cp2k/tests/Fist/regtest-7-2/UO2-switch2binary_restart-2.inp
Ole Schütt 2b6ea54d62 Format all input files
2023-12-18 22:41:19 +01:00

246 lines
7.9 KiB
Text
Raw Permalink Blame History

#CPQA DEPENDS UO2-switch2binary_restart-1.inp
&GLOBAL
FLUSH_SHOULD_FLUSH
PRINT_LEVEL medium
PROJECT UO2-switch2binary_restart
RUN_TYPE md
&END GLOBAL
&EXT_RESTART
RESTART_FILE_NAME UO2-switch2binary_restart-1.restart
&END EXT_RESTART
&MOTION
&MD
ENSEMBLE NVE
STEPS 20
TEMPERATURE [K] 300.0
TIMESTEP [fs] 0.5
&THERMOSTAT
REGION MASSIVE
&NOSE
&END NOSE
&END THERMOSTAT
&END MD
&PRINT
&CELL OFF
&EACH
MD 1
&END EACH
&END CELL
&RESTART
ADD_LAST NUMERIC
BACKUP_COPIES 1
SPLIT_RESTART_FILE
&EACH
MD 5
&END EACH
&END RESTART
&RESTART_HISTORY ON
&EACH
MD 5
&END EACH
&END RESTART_HISTORY
&STRESS
&EACH
MD 1
&END EACH
&END STRESS
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES
&EACH
MD 1
&END EACH
&END VELOCITIES
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Fist
STRESS_TENSOR ANALYTICAL
&MM
&FORCEFIELD
&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 replicated
&END RS_GRID
&END EWALD
&END POISSON
&END MM
&PRINT
&GRID_INFORMATION OFF
&END GRID_INFORMATION
&PROGRAM_RUN_INFO
&EACH
MD 1
&END EACH
&END PROGRAM_RUN_INFO
&STRESS_TENSOR
&EACH
MD 1
&END EACH
&END STRESS_TENSOR
&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
Reference in a new issue View git blame Copy permalink