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

[chin Sabsu]

My rmt is 1.01 without any reduction.
 

    On Tuesday, 7 November 2017 7:31 PM, Laurence Marks <L-marks at northwestern.edu> wrote:
 

 You do not need want RKMAX 6.5 for O2, because you will need RMTs of about 1.2. 6.0 or 5.75 will be fine. BUT you have to use the same O RMT & RKMAX for the oxide.
You need more computing resources.




On Nov 7, 2017 13:46, "chin Sabsu" <chinsabsu at yahoo.in> wrote:

Thank you Sir,
runsp_lapw -it gave me an error:  foreach. So I am running with runsp_lapw ....  script. 

If I run it with Rkmax=6 then it does not show me any warning. At the FAQ of Wienk page standard RMT for O is 6.5 but it also gave me RKmax reduced warning.

If someone advises me that I can take RKMAX=6 for O2 system then only I can proceed.
I do not have any good facility.




On Tuesday, 7 November 2017 6:59 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:


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.htmlIf 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


DearLyudmila Dobysheva
I increaseNMATMAX  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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