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 much for 16 atoms. Did you try to run it non-parallel ? Or with only 2 parallel tasks ? Where are your data ? On the same computer or do you access the directory via NFS ? Am 28.05.2012 16:55, schrieb 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 showing it? > > I'm using mkl installed with the Intel compiler version 11.1. How can i check > if each lapw1 is trying to use 8 threads? > I'm only using half of the available threads, so i thought i would be safe... > > Cheers, > Marcelo Barbosa > > On May 14, 2012, at 2:19 PM, Laurence Marks wrote: > >> I suspect that nobody will be able to be very specific, beyond the obvious >> statement that you are overloading the computer. While you may only be using >> 2Gb for the Wien2k >> jobs, the OS needs some so you may well be running out of memory. Did you >> check the swap space useage, and look to see if the processes are swapping >> in & out of memory? >> >> Also, if you are using mkl then each lapw1 task may be trying to use 8 >> threads. Depending upon how new the computer is hyperthreading may or may >> not be effecient. >> >> I suggest looking in the system logs, they might have some information, and >> use less tasks in parallel, e.g. 2. (And/or get more memory.) >> >> On Mon, May 14, 2012 at 6:46 AM, Marcelo Barbosa <marcelo.b.barbosa at >> gmail.com <mailto:marcelo.b.barbosa at gmail.com>> wrote: >> >> 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: >> >> 1:localhost >> 1:localhost >> 1:localhost >> 1:localhost >> granularity:1 >> extrafine:1 >> >> accessing only four threads but at LAPW1 in the cycle 4 i get this on >> the *.dayfile >> >> >> cycle 4 (Fri May 11 20:13:21 WEST 2012) (37/96 to go) >> >> > lapw0 -p (20:13:21) starting parallel lapw0 at Fri May 11 20:13:21 >> WEST 2012 >> -------- .machine0 : processors >> running lapw0 in single mode >> 37.166u 0.361s 0:37.53 99.9% 0+0k 0+11944io 0pf+0w >> :FORCE convergence: 0 1 0 XCO 3.91 YCO 23.9 YCO 2.38 YCO 47.7 ZCO 45.0 >> ZCO 24.7 YCO 24.7 ZCO 50.6 YCO 4.12 YCO 10.1 ZCO 30.2 ZCO 3.51 YCO 3.27 YCO >> 5.20 ZCO 8.33 ZCO >> > lapw1 -c -p (20:14:00) starting parallel lapw1 at Fri May 11 20:14:00 >> WEST 2012 >> -> starting parallel LAPW1 jobs at Fri May 11 20:14:00 WEST 2012 >> running LAPW1 in parallel mode (using .machines) >> 4 number_of_parallel_jobs >> [1] 26970 >> [2] 27037 >> [3] 27103 >> [4] 27169 >> [1] Done ( ( $remote $machine[$p] "cd $PWD;$t $exe ${def}_$loop.def >> ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; >> if ( -f >> .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; >> grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e >> "print stderr <STDIN>" ) >> >> >> >> And the computer completely crashes and i have to reboot it. >> >> Do you have any idea of what might be happening? >> I thought it could be the lack of RAM, but until the end of the second >> cycle i was monitoring it with htop and it never got to use more that 2Gb of >> RAM, so i left it >> thinking there would be no problem. >> I used tmux to run this in the background, as i access the machine throw >> ssh. >> >> Cheers, >> Marcelo Barbosa >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu <http://www.numis.northwestern.edu/> >> 1-847-491-3996 >> "Research is to see what everybody else has seen, and to think what nobody >> else has thought" >> Albert Szent-Gyorgi >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -----------------------------------------
