ricore and maxcore with many basis functions

[jbaltrus]

Dear all,

I am not sure how to manage memory problems in two separate cases running aoforce and egrad (with marij), both in parallel smp on 12 core 24Gb system. In both cases system runs out of memory. What the most efficient way using memory and still make job to happen?

I setup ricore and maxcor 16000 naively thinking it would work but both systems have quite a few basis functions so systems start swapping and abort. If I go down to ricore and maxcore 2000 jobs proceed but not sure if this is the most efficient way. Jobs probably proceed since 12*2000 is 24000 Mb, right where my max memory is.

I;ve read of ricore slave option and some others but the keywords don;t seem to tell much

thanks

Jonas

[antti_karttunen]

Hi,

It's probably most efficient to maximize $maxcor and set $ricore to 0. $ricore is not that helpful for larger systems, anyway. So, you could try using $maxcor 2000 (or perhaps a bit smaller like 1900 to avoid swapping) and $ricore 0. Using both $ricore 2000 and $maxcor 2000 might result in swapping and decreased performance unless the system is smaller and the program does not allocate all available memory.

Best,
Antti