| Re: Memory exhaustion by cell optimization ( No.1 )|
- Date: 2020/03/28 21:16
- Name: Mitsuaki Kawamura <email@example.com>
- Dear Hikaru Sawahata
The solutions I know are
1, Increase nodes
2, Decrease MPI processes and increase OpenMP threads
Mitsuaki Kawamura (ISSP, U-Tokyo)
| Re: Memory exhaustion by cell optimization ( No.2 )|
- Date: 2020/03/28 23:15
- Name: T. Ozaki
The advice by Dr. Kawamura can be effecitve.
However, a more effetictive way is to reduce the number of MPI processes per node,
while keeping a signle OMP thread.
Also, even if your job is terminated, you can exactly restart the optimization using
the dat# file which allows us to restart with a set of exactly same parmereters such as
the approximate Hessian and variable prefactors generated during the optimization.
The optimization will start from the terminated optimization step with the dat# file.