[Wien] LAPW1 crash on cycle 4

2012-06-02 Thread Marcelo Barbosa
I did a supercell of ZnO with 2x2x2 unit cells and then replaced one of the Zn with In (thus, 7 atoms of Zn, 8 of O and 1 of In). The RMT values are: Zn = 1.9. O = 1.68 In = 1.79 I used :KPT = 12 and RKmax = 7. The data is on the same computer. I only access it through ssh and then all the

[Wien] LAPW1 crash on cycle 4

2012-05-30 Thread Peter Blaha
You wrote that your cell contains just 16 atoms ? Which atoms ? What are your RMT values ? What is your RKmax ? Do you have inversion symmetry ? Usually 16 atom cells should not overload your computer, unless you do something very stupid. I'm wondering why lapw0 took 37 seconds ? Seems too

[Wien] LAPW1 crash on cycle 4

2012-05-29 Thread Peter Blaha
You wrote that your cell contains just 16 atoms ? Which atoms ? What are your RMT values ? What is your RKmax ? Do you have inversion symmetry ? Usually 16 atom cells should not overload your computer, unless you do something very stupid. I'm wondering why lapw0 took 37 seconds ? Seems too

[Wien] LAPW1 crash on cycle 4

2012-05-28 Thread Marcelo Barbosa
Thank you very much for your answer. I used htop to check the system while running and the swap (which says having 2Gb available) only uses ~40Mb during the calculation. The memory shows ~2Gb being used, so, is there any chance of being a swapping process going in out of memory and htop not

[Wien] LAPW1 crash on cycle 4

2012-05-28 Thread Laurence Marks
At least with top you can look at the cpu column. If a process is using ~100% of the cpu (with top, hopefully htop is similar) then it is using 1 thread; one using 8 shows around 800%. Do you have ganglia installed? If you do then that shows swap nicely, and several other things. If not, try man

[Wien] LAPW1 crash on cycle 4

2012-05-28 Thread Laurence Marks
N.B., you would have to install nmon, probably download from somewhere. On Mon, May 28, 2012 at 11:23 AM, Laurence Marks L-marks at northwestern.edu wrote: At least with top you can look at the cpu column. If a process is using ~100% of the cpu (with top, hopefully htop is similar) then it is

[Wien] LAPW1 crash on cycle 4

2012-05-14 Thread Marcelo Barbosa
Hello to you all I'm trying to run a structure made of 16 atoms using 100 k-points (resulting in 12 k-points in the irreducible brillouin zone) on a machine with 4 cores with hyper-threaring, thus 8 threads available, and 4Gb of RAM. I tried to run run_lapw -p -fc 1 -NI using a .machines file: