Hello,
I want to investigate ionic liquids in an amorphous cell.
First I optimized the geometry and assined charges using the DMol Module (ESP charges, force fileld pcff)
Then I used the charged output files of anion, cation (20 each) and my gas (4atoms) and build an amorphous cell using again the pcff forcefield but current charges, Electrostatic: Ewald; van der Waal: atom based
then came a energy optimization using the forcite dialogue and here charges: use current and Electrostatic: group based, van der waal: group based
Then I intended to anneal my cell using the following: standard parameters, 1 cycle, Temp 300-500K, 100 steps and then I always get the same error
| 2014/02/06@08:51:01 | [VBACP] - cell Forcite Anneal | ERROR | MatServer terminated with unknown error status. |
| 2014/02/06@08:51:10 | [VBACP] - cell Forcite Anneal | ERROR | Error on Job Complete. Study table creation failed. The trajectory is marked as invalid and is unusable. |
| 2014/02/06@08:51:10 | [VBACP] - cell Forcite Anneal | ERROR | Files not removed from server due to previous errors. |
| 2014/02/06@08:51:10 | [VBACP] - cell Forcite Anneal | WARN | As instructed, files have been left on remote server, these may need to be manually archived |
Any ideas why?
Best regards
