I performed geometry optimization of a compound structure using dmol3. After running for about 2 steps, the job failed. The .outmol file gave an error hint, which is shown as follows,

Errors from parallel task 2:

ERROR: unable to read integer in file C:\ProgramData\BIOVIA\Materials Studio\20.1\Gateway-x64\root_default\dsd\jobs\67BOQ\tmp\d127161121309\Vs-B-ZIS_102.pchk

| File number: 11

| Error number: 29

| Variable number: 1

| Length: 1

| Task / numprocs: 1 32

| Aborting.

... Calling mpi_abort ...

I have tried to reinstall the MS software and restart the computer. However, it doesn't work. Anyone can give a suggestion? Thanks a lot.