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running_molpro_on_parallel_computers [2022/01/05 15:06] qianli [Memory specifications] |
running_molpro_on_parallel_computers [2022/04/07 09:23] (current) doll [Memory specifications] ga_frac = 0.25 in src/mpp/memory_settings.F90 |
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In order to facilitate the memory splitting, the '' | In order to facilitate the memory splitting, the '' | ||
- | With this, the total memory allocatable by Molpro can be specified, and the memory is split 50-50 for stack and GA in DF/PNO calculations, | + | With this, the total memory allocatable by Molpro can be specified, and the memory is split 50-50 for stack and GA in DF/PNO calculations, |
Thus, unless specified otherwise, in DF/PNO calculations the stack memory per process is $m=M\cdot N/(2\cdot n)$ and the total GA memory is $G=N\cdot M/2$. | Thus, unless specified otherwise, in DF/PNO calculations the stack memory per process is $m=M\cdot N/(2\cdot n)$ and the total GA memory is $G=N\cdot M/2$. | ||
If the use of GA in storing large data structure is desired, it is recommended to provide a default '' | If the use of GA in storing large data structure is desired, it is recommended to provide a default '' |