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)