update to upstream
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@ -37,10 +37,11 @@ atom_modify first charged
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kspace_style pppm/cg 0.00001
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kspace_modify order 3
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comm_modify mode multi
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neighbor 2.0 multi
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neigh_modify delay 4 every 2 check yes
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comm_modify mode multi
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timestep 10.0
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fix 1 all nvt temp 310.0 310.0 100.0
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