Dear Zhang thank you for your suggestions so to be clear, the calculation fail with a small number of atoms ( i have used the ZnO unitcell (4 atoms) only) to test if the pc memory is on the origin of this problem. so my station have 4 cores and 4GB or memory and i think that this is more than sufficient for such calculations. but the problem appear always and this let me think that there is an other unknown problem. and as i have reported previously the same calculation on the same pc with siesta version (not ldau version) work fine. best regards
2015-01-27 10:01 GMT+01:00 Guangping Zhang <[email protected]>: > Why are you so sure that the memory is sufficent? Do you have a > simultaneous abservation of the memory usage? If not so, at least you could > try this. Reduce k points size is indeed not suitable, but this could help > you to find the reason that you job unexpectly terminated. Another way may > be worth to try is use use less cores to run this job, this also can reduce > the memory consuming. > > Hope this helps. > > /Zhang > > 2015-01-27 > ------------------------------ > Guangping Zhang > ------------------------------ > *发件人：*ali lahmer <[email protected]> > *发送时间：*2015-01-27 09:22 > *主题：*Re: [SIESTA-L] LDAU calculation run with problem > *收件人：*"siesta-l"<[email protected]> > *抄送：* > > Dear Zhang > thank you very much for your help, you suggest to use large memory or > reduce the k points. yes this a good solution when the used memory is less > than what will be needed in optical calculations. however, i have > sufficient memory in my computer to do this calculations and i will add > that i have performed in last optical calculation with the same system size > by using 5x5x5 kgrid . > in the same time, i have used the siesta code (3.2 version ) to run LDA > and GGA calculation and i have used the same k grid without any problem. > the other solution which is k grid size reducing is not appropriate since > the optical calculation need a dense K grid to get best results. > so i think that it exist some other problem > thank you and if any one have a suggestion please let me know > best regards > > 2015-01-26 13:27 GMT+01:00 Guangping Zhang <[email protected]>: > >> Tryto use computers with large memory. Optical calculation needs much >> more memory than scf. Or reduce the k size for optical calculation. >> This would most solve your problem. >> >> >> >> -------- 原始邮件 -------- >> 发件人：ali lahmer <[email protected]> >> 时间：周一 1月26日 12:46 >> 收件人：[email protected] >> 主题：[SIESTA-L] LDAU calculation run with problem >> >> >Dear siesta user's >> >i would calculate the optical properties of ZnO using LDAU method. for >> this >> >reason i have instaled the siesta ldau 308 version under cygwin and >> linux. >> >i have tried to run the optical prroperties of the unitcell ZnO. >> >the optical properties was calculated in normal manner with 3x3x3 optical >> >kgrid >> >however, when i tried to use more dense kgrid (4x4x4 or 5x5x5) the code >> run >> >in scf part only and don't calculate the optical properties with the next >> >error message: >> > >> >$ /home/ldau/Obj/siesta <ZnO.fdf> ZnO.out >> > >> >Program received signal SIGABRT: Process abort signal. >> > >> >Backtrace for this error: >> >#0 0x55416812 >> >#1 0x55496EEB >> >#2 0x6103048D >> >Aborted (core dumped) >> > >> >please if any one have a suggestion or a solution let me know >> >best regards >> > >> >M Lahmer >> >Department of physics >> >university of boumerdes >> >algeria >> > >
