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xuan112358xuan112358
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modify STRU of H2O_multik in deepks test to reduce the number of neighbor atoms, thus reducing much time
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‎tests/deepks/603_NO_deepks_H2O_multik/STRU‎

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@@ -6,9 +6,9 @@ LATTICE_CONSTANT
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LATTICE_VECTORS
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5.8792613172 0.0 0.0
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0.0 5.8792613172 0.0
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0.0 0.0 5.8792613172
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7 0.0 0.0
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0.0 7 0.0
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0.0 0.0 7
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ATOMIC_POSITIONS
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Cartesian # Cartesian(Unit is LATTICE_CONSTANT)

‎tests/deepks/603_NO_deepks_H2O_multik/result.ref‎

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etotref -466.8880638243463
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etotperatomref -155.6293546081
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totalforceref 9.593596
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totaltimeref 38.05
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etotref -466.8999964506085
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etotperatomref -155.6333321502
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totalforceref 10.047085
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totaltimeref 21.21

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