Transiesta restart is based on whether or not the TSDE file exists and only if the following flag is true.
DM.AllowReuse Transiesta will then try to read the TSDE file, and then transiesta restarts. If it does not exist it will read the DM file and restart siesta part, if that file does not exist, then it will start from scratch. 2017-10-31 7:45 GMT+01:00 Ankita Joshi <[email protected]>: > Dear all, > > I am facing problem in restarting a transiesta job. The last few lines of > my output file are: > > > ** WELCOME TO TRANSIESTA * > **************************** > *ts-Vha: -0.54939E-01 eV* > > > *Created the TranSIESTA H,S sparsity pattern: <sparsity:(M of: (UC of: T > T T sparsity for geom step 0)) nrows_g=9048 nrows=9048 sparsity=.0291 > nnzs=2378948, refcount: 1>* > > > *Created the TranSIESTA global update sparsity pattern: <sparsity:(UC of: > (M of: T T T sparsity for geom step 0)) nrows_g=9048 nrows=9048 > sparsity=.0178 nnzs=1455804, refcount: 2>* > > > > > *transiesta: Determining an optimal tri-matrix using: atom+Lefttransiesta: > Established a near-optimal partition for the tri-diagonal matrix.BTD > partitions (6): [ 1508, 1508, 1508, 1508, 1508, 1508 ]transiesta: Matrix > elements in tri / full: 36385024 / 81866304* > > > > *transiesta: mem of electrodes (static): > 277.60MBtransiesta: mem of global update arrays (static): > 58.51MBtransiesta: mem of tri-diagonal matrices: > 1110.38MBtransiesta: Total memory usage: 1446.49MB* > > > > > > > > *transiesta: Charge distribution, target = 2784.00000Total > charge [Q] : 2784.00000Device > [D] : 896.03886Left [E1] : > 896.03886Left / device [C1] : > 31.96114Right [E2] : > 896.03886Right / device [C2] : > 31.96114Other [O] : 31.96114* > > > *ts-q: D E1 C1 E2 C2 dQts-q: > 896.049 896.039 31.961 896.039 31.961 1.011E-2ts-Vha: > -0.56101E-01 eV* > > > > > > > > > > > > > > > > > > > > *siesta: Program's energy decomposition (eV):siesta: Ebs = > -36268.197880siesta: Eions = 220029.598995siesta: Ena = > 72066.314806siesta: Ekin = 77484.914325siesta: Enl = > -1380.840883siesta: Eso = 0.000000siesta: Eldau = > 0.000000siesta: DEna = -2614.918169siesta: DUscf = > 180.455572siesta: DUext = 0.000000siesta: Exc = > -33788.081311siesta: eta*DQ = 0.000000siesta: Emadel = > 0.000000siesta: Emeta = 0.000000siesta: Emolmec = > 0.000000siesta: Ekinion = 0.000000siesta: Eharris = > -108081.874431siesta: Etot = -108081.754654siesta: FreeEng = > -108081.754654* > > * iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax > Ef(eV) dHmax(eV)ts-scf: 1 -108081.874431 -108081.754654 > -108081.754654 0.000310 -3.855504 0.019581* > > Could anyone pls tell me whether I can restart this job or not? If yes, > then how to restart? > > Thanks, > Ankita > > > -- Kind regards Nick
