energy drift in NPT MD simulation

Matt W MattWa... at gmail.com
Thu Sep 19 10:49:49 CEST 2013


Hi,

well your system is clearly exploding. Your cell_ref parameters look 
inconsistent with your actual cell - maybe the stress tensor is very bad!

  &SUBSYS

>     &CELL
>       ABC 21.8620 16.2099 43.6020
>       ALPHA_BETA_GAMMA 90.0 92.7540 90.0
>      &CELL_REF
>       ABC 22.8620 17.2099 44.6020
>       ALPHA_BETA_GAMMA 90.0 126.0 90.0
>      &END CELL_REF
>     
>     &END CELL
>
>
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