Estimation of memory usage and time consuming for one SCF loop. |
- Date: 2024/07/29 19:26
- Name: ZHANG LINGZHI
<lingzhi@g.ecc.u-tokyo.ac.jp>
- Dear OpenMX community,
I am a user of OpenMX.
Now, I need to calculate a large-size system with about 600 atoms, including more than 100 transition metal atoms.
I may need to estimate the possible memory usage and time consumption before calculation.
Now I know that for the calculation of the system with only 1/4 size, I need to spare 2TB of memory and it takes about 4 minutes for one loop.
How much memory may I need to spare for this large system, 4 times than my previous calculation or 16 times?
With best regards
Lingzhi ZHANG
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