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

[Laurence Marks]

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
<https://urldefense.proofpoint.com/v2/url?u=https-3A__superuser.com_questions_282867_why-2Ddoes-2Dthe-2Dmemory-2Dusage-2Din-2Dtop-2Dnot-2Dadd-2Dup&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=2O7Uggfs21S8VM2B67fINP9etTQoh-Me6-8d-WyrJSE&e=>
] or a system monitor [ https://askubuntu.com/questions/29757/what-can-
replace-system-monitoring-in-the-top-gnome-panel-in-unity
<https://urldefense.proofpoint.com/v2/url?u=https-3A__askubuntu.com_questions_29757_what-2Dcan-2Dreplace-2Dsystem-2Dmonitoring-2Din-2Dthe-2Dtop-2Dgnome-2Dpanel-2Din-2Dunity&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=tlxLaeinGiOXOpeuOOsygjJTvXx1krPYykP85S2l1rI&e=>
], 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
<https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_pipermail_wien_2017-2DNovember_027303.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=7P5UhBS9GKV9ZVnjwc4fSYw4NNdswsNYfUvNn4rZiZI&s=bYFJI4_QBufzea0m3bDcoKFstJcTfD06rpV4Ou0f7-U&e=>
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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