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42 lines
751 B
Text
42 lines
751 B
Text
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&GLOBAL
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PRINT_LEVEL LOW
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PROJECT mace_test
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RUN_TYPE ENERGY_FORCE
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&END GLOBAL
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&FORCE_EVAL
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METHOD FIST
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#STRESS_TENSOR ANALYTICAL
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&MM
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&FORCEFIELD
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&NONBONDED
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&MACE
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ATOMS Cu
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POT_FILE_NAME MACE/MACE_scratch_run-3.model-cp2k.pth
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&END MACE
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&END NONBONDED
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&END FORCEFIELD
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&POISSON
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&EWALD
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EWALD_TYPE none
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&END EWALD
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&END POISSON
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&END MM
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&PRINT
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&FORCES ON
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&END FORCES
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#&STRESS_TENSOR ON
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#&END STRESS_TENSOR
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&END PRINT
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&SUBSYS
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&CELL
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CELL_FILE_FORMAT XYZ
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CELL_FILE_NAME ./mace-test.xyz
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&END CELL
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&TOPOLOGY
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COORD_FILE_FORMAT XYZ
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COORD_FILE_NAME ./mace-test.xyz
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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