mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 14:35:15 -04:00
84 lines
1.7 KiB
Text
84 lines
1.7 KiB
Text
&GLOBAL
|
|
PRINT_LEVEL LOW
|
|
PROJECT H2O_C-NNP_MD
|
|
RUN_TYPE MD
|
|
&END GLOBAL
|
|
|
|
&MOTION
|
|
&MD
|
|
ENSEMBLE NVE
|
|
STEPS 10
|
|
TEMPERATURE 300
|
|
TIMESTEP 0.5
|
|
&PRINT
|
|
FORCE_LAST
|
|
&ENERGY
|
|
&EACH
|
|
MD 1
|
|
&END EACH
|
|
&END ENERGY
|
|
&END PRINT
|
|
&END MD
|
|
&PRINT
|
|
&TRAJECTORY
|
|
&EACH
|
|
MD 1
|
|
&END EACH
|
|
&END TRAJECTORY
|
|
&END PRINT
|
|
&END MOTION
|
|
|
|
&FORCE_EVAL
|
|
METHOD NNP
|
|
&NNP
|
|
NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn
|
|
SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data
|
|
&MODEL
|
|
WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights
|
|
&END MODEL
|
|
&MODEL
|
|
WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights
|
|
&END MODEL
|
|
&MODEL
|
|
WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights
|
|
&END MODEL
|
|
&MODEL
|
|
WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights
|
|
&END MODEL
|
|
&MODEL
|
|
WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights
|
|
&END MODEL
|
|
&MODEL
|
|
WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights
|
|
&END MODEL
|
|
&MODEL
|
|
WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights
|
|
&END MODEL
|
|
&MODEL
|
|
WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights
|
|
&END MODEL
|
|
&PRINT
|
|
&ENERGIES
|
|
&EACH
|
|
MD 1
|
|
&END EACH
|
|
&END ENERGIES
|
|
&EXTRAPOLATION
|
|
&EACH
|
|
MD 1
|
|
&END EACH
|
|
&END EXTRAPOLATION
|
|
&END PRINT
|
|
&END NNP
|
|
&SUBSYS
|
|
&CELL
|
|
ABC [angstrom] 12.42 12.42 12.42
|
|
PERIODIC NONE
|
|
&END CELL
|
|
&COORD
|
|
O 1.78547e+01 1.48936e+01 4.30373e+00
|
|
H 1.88171e+01 1.48191e+01 4.30668e+00
|
|
H 1.76046e+01 1.40681e+01 4.71635e+00
|
|
&END COORD
|
|
&END SUBSYS
|
|
&END FORCE_EVAL
|