Error: non-numeric pressure for a bulk water with npt ensemble

Dear All,

I used npt ensemble for a bulk water to relax the structure into desired density. In the next step, to find the total average energy, I used nvt ensemble. But unfortunately when the second step goes to start with nvt ensemble, I get this error: Non-numeric pressure - simulation unstable. Normally, it means two atoms overlap or bad geometry. Could you please write any suggestion on this way? I attached files for more details.
Thanks (1.6 KB) (96.2 KB)

You need to unfix the fix NPT, otherwise both NVT and NPT work alongside, thus making your simulation crash.

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