[Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[Gavin Abo]

To make that calculation feasible, it looks like you need a better 
computing system like a small cluster and mpi.

If ~8 GB is your total RAM, keep in mind that the Linux operating might 
use around 1 GB.  Using top [ 
https://superuser.com/questions/282867/why-does-the-memory-usage-in-top-not-add-up 
] or a system monitor [ 
https://askubuntu.com/questions/29757/what-can-replace-system-monitoring-in-the-top-gnome-panel-in-unity 
], you can check for any unnecessary processes and kill them to try to 
gain back more "free" memory.  Though, while this might help a little 
with memory, it likely won't help with the speed issue.

For speed, you likely need mpi or iterative diagonalization.  Are using 
iterative diagonalization (runsp -it) as was mentioned before:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-November/027303.html

If none of that helps, it looks like your stuck with doing less accurate 
calculations using small RKmax values.

On 11/6/2017 9:24 AM, chin Sabsu wrote:
> Thank you Sir,
>
>
> As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is 
> enough to run the case. But my system is having ~8 GB RAM:
>
> 7.6 GiB
> Intel® Core™ i5-3570K CPU @ 3.40GHz × 4
> Intel® Ivybridge Desktop
>
>
> Dear Lyudmila Dobysheva
>
> I increase NMATMAX upto45000 and NUME at 10000. At this value, it gave 
> me lapw1 error while at NMATMAX (NUME)=35000(8000) it taking too much 
> time and even after three hrs lapw1 is running.
>
> I want to keep consistent RKMAX with the literature. Otherwise, my job 
> is to calculate the thermodynamic stability and for the same, I need 
> the cohessive energy of O also.
>
>
>
> Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then 
> what should I do to run this O2 system?
>
>
> Chin
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