Empty INCAR causes (harmless) crash with new HDF5
Posted: Tue Mar 19, 2024 2:33 pm
Hi Everyone,
I've noticed that running an empty INCAR with the new HDF5 module will cause a HDF5 error
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: vhdf5_base.F at line: 2309 |
| |
| HDF5 call in vhdf5_base.F:2309 produced error: 1 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
I'm guessing this is probably some minor edge-case that would not be difficult to fix in the source code. Interestingly adding even a single line, e.g., GGA = PE, will remove the error.
Perhaps also might be worth considering making VASP more strict about having an empty INCAR.
I've noticed that running an empty INCAR with the new HDF5 module will cause a HDF5 error
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: vhdf5_base.F at line: 2309 |
| |
| HDF5 call in vhdf5_base.F:2309 produced error: 1 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
I'm guessing this is probably some minor edge-case that would not be difficult to fix in the source code. Interestingly adding even a single line, e.g., GGA = PE, will remove the error.
Perhaps also might be worth considering making VASP more strict about having an empty INCAR.