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

solvate.in (1.6 KB)
solvate.data (96.2 KB)

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

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