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[求助]
请各位前辈看看这是否是内存不足的原因导致出错 已有2人参与
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这两天我用CASTEP提交服务器计算的时候，总是在任务提交一分钟后返回任务失败的信息，很是困惑，还请各位前辈指教 另外，之前算的体系有比这需求更大内存的，也没出现此错误，就在这两天无论如何都是返回这个错误。 Job started on host node25 at Sun Apr 6 11:42:09 2014 Number of nodes has been changed from 100 to 99 to improve performance. +-------------------------------------------------+ | | | CCC AA SSS TTTTT EEEEE PPPP | | C A A S T E P P | | C AAAA SS T EEE PPPP | | C A A S T E P | | CCC A A SSS T EEEEE P | | | +-------------------------------------------------+ | | | Welcome to Materials Studio CASTEP version 6.0 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, J. R. Yates, M. Payne | | | | Contributors: | | P. Lindan, P. Haynes, J. White, V. Milman, | | N. Govind, M. Gibson, P. Tulip, V. Cocula, | | B. Montanari, D. Quigley, M. Glover, | | L. Bernasconi, A. Perlov, M. Plummer, | | E. McNellis, J. Meyer, J. Gale, D. Jochym | | J. Aarons, B. Walker | | | | Copyright (c) 2000 - 2011 | | | | Please cite | | | | "First principles methods using CASTEP" | | | | Zeitschrift fuer Kristallographie | | 220(5-6) pp. 567-570 (2005) | | | | S. J. Clark, M. D. Segall, C. J. Pickard, | | P. J. Hasnip, M. J. Probert, K. Refson, | | M. C. Payne | | | | in all publications arising from | | your use of CASTEP | | | +-------------------------------------------------+ This version was compiled for x86_64-rhel4-intel11.1 on Dec 08 2011 License checkout of MS_castep successful Info: number of up-spin electrons is equal to the number of down-spins and spin_polarized=true - consider setting spin_polarized=false. Pseudo atomic calculation performed for O 2s2 2p4 Converged in 25 iterations to a total energy of -429.6136 eV Pseudo atomic calculation performed for U 5f3 6s2 6p6 6d1 7s2 Converged in 30 iterations to a total energy of -1394.7754 eV Calculation parallelised over 72 processes. Data is distributed by G-vector(2-way) and k-point(36-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : UO2.check type of calculation : geometry optimization stress calculation : on density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : off unlimited duration calculation timing information : on memory usage estimate : on write final potential to formatted file : off write final density to formatted file : off write BibTeX reference list : on output length unit : A output mass unit : amu output time unit : ps output charge unit : e output energy unit : eV output force unit : eV/A output velocity unit : A/ps output pressure unit : GPa output inv_length unit : 1/A output frequency unit : cm-1 output force constant unit : eV/A**2 output volume unit : A**3 output IR intensity unit : (D/A)**2/amu output dipole unit : D output efield unit : eV/A/e output entropy unit : J/mol/K wavefunctions paging : all random number generator seed : randomised (114216752) data distribution : optimal for this architecture optimization strategy : minimize memory(---) *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 550.0000 eV size of standard grid : 2.0000 size of fine grid : 3.0000 size of fine gmax : 36.0447 1/A largest prime factor in FFT : 5 finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 104.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 52.00 number of down spins : 52.00 treating system as spin-polarized number of bands : 99 ********************* Electronic Minimization Parameters ********************** Method: Treating system as metallic with density mixing treatment of electrons, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.1000E-05 eV eigen-energy convergence tolerance : 0.1212E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 250 number of fixed-spin iterations : 6 smearing scheme : Gaussian smearing width : 0.2500 eV Fermi energy convergence tolerance : 0.1212E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.1000 spin density mixing amplitude : 0.4000 cut-off energy for mixing : 550.0 eV charge density mixing g-vector : 1.500 1/A spin density mixing g-vector : 1.500 1/A ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 100 estimated bulk modulus : 500.0 GPa estimated <frequency> : 1668. cm-1 geom line minimiser : on with line minimiser tolerance : 0.4000 with spin fully able to relax for all steps total energy convergence tolerance : 0.1000E-04 eV/atom max ionic |force| tolerance : 0.3000E-01 eV/A max ionic |displacement| tolerance : 0.1000E-02 A max |stress component| tolerance : 0.5000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 5.5078056 0.0000035 0.0006160 1.1407783 0.0000000 0.0000000 0.0000000 5.5078073 0.0006274 -0.0000007 1.1407780 0.0000000 0.0000000 0.0000000 5.4880015 -0.0001280 -0.0001304 1.1448950 Lattice parameters(A) Cell Angles a = 5.507806 alpha = 89.993473 b = 5.507807 beta = 89.993592 c = 5.488001 gamma = 89.999963 Current cell volume = 166.483639 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 12 Total number of species in cell = 2 Max number of any one species = 8 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.250005 0.250006 0.250001 x x O 2 0.749999 0.749989 0.250000 x x O 3 0.749993 0.249983 0.749999 x x O 4 0.249991 0.750004 0.750000 x x O 5 0.250001 0.250011 0.750000 x x O 6 0.749995 0.749994 0.749999 x x O 7 0.750009 0.249996 0.250000 x x O 8 0.250007 0.750017 0.250001 x x U 1 0.000000 0.000000 0.000000 x x U 2 0.000000 0.500000 0.500000 x x U 3 0.500000 0.000000 0.500000 x x U 4 0.500000 0.500000 0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 U 238.0290070 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 U 4.9360000 Isotope235 Files used for pseudopotentials: O O_00PBE.usp U U_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 6 Number of kpoints used = 108 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.416667 0.416667 0.416667 0.0092593 + + 2 0.416667 0.416667 0.250000 0.0092593 + + 3 0.416667 0.416667 0.083333 0.0092593 + + 4 0.416667 0.416667 -0.083333 0.0092593 + + 5 0.416667 0.416667 -0.250000 0.0092593 + + 6 0.416667 0.416667 -0.416667 0.0092593 + + 7 0.416667 0.250000 0.416667 0.0092593 + + 8 0.416667 0.250000 0.250000 0.0092593 + + 9 0.416667 0.250000 0.083333 0.0092593 + + 10 0.416667 0.250000 -0.083333 0.0092593 + + 11 0.416667 0.250000 -0.250000 0.0092593 + + 12 0.416667 0.250000 -0.416667 0.0092593 + + 13 0.416667 0.083333 0.416667 0.0092593 + + 14 0.416667 0.083333 0.250000 0.0092593 + + 15 0.416667 0.083333 0.083333 0.0092593 + + 16 0.416667 0.083333 -0.083333 0.0092593 + + 17 0.416667 0.083333 -0.250000 0.0092593 + + 18 0.416667 0.083333 -0.416667 0.0092593 + + 19 0.416667 -0.083333 0.416667 0.0092593 + + 20 0.416667 -0.083333 0.250000 0.0092593 + + 21 0.416667 -0.083333 0.083333 0.0092593 + + 22 0.416667 -0.083333 -0.083333 0.0092593 + + 23 0.416667 -0.083333 -0.250000 0.0092593 + + 24 0.416667 -0.083333 -0.416667 0.0092593 + + 25 0.416667 -0.250000 0.416667 0.0092593 + + 26 0.416667 -0.250000 0.250000 0.0092593 + + 27 0.416667 -0.250000 0.083333 0.0092593 + + 28 0.416667 -0.250000 -0.083333 0.0092593 + + 29 0.416667 -0.250000 -0.250000 0.0092593 + + 30 0.416667 -0.250000 -0.416667 0.0092593 + + 31 0.416667 -0.416667 0.416667 0.0092593 + + 32 0.416667 -0.416667 0.250000 0.0092593 + + 33 0.416667 -0.416667 0.083333 0.0092593 + + 34 0.416667 -0.416667 -0.083333 0.0092593 + + 35 0.416667 -0.416667 -0.250000 0.0092593 + + 36 0.416667 -0.416667 -0.416667 0.0092593 + + 37 0.250000 0.416667 0.416667 0.0092593 + + 38 0.250000 0.416667 0.250000 0.0092593 + + 39 0.250000 0.416667 0.083333 0.0092593 + + 40 0.250000 0.416667 -0.083333 0.0092593 + + 41 0.250000 0.416667 -0.250000 0.0092593 + + 42 0.250000 0.416667 -0.416667 0.0092593 + + 43 0.250000 0.250000 0.416667 0.0092593 + + 44 0.250000 0.250000 0.250000 0.0092593 + + 45 0.250000 0.250000 0.083333 0.0092593 + + 46 0.250000 0.250000 -0.083333 0.0092593 + + 47 0.250000 0.250000 -0.250000 0.0092593 + + 48 0.250000 0.250000 -0.416667 0.0092593 + + 49 0.250000 0.083333 0.416667 0.0092593 + + 50 0.250000 0.083333 0.250000 0.0092593 + + 51 0.250000 0.083333 0.083333 0.0092593 + + 52 0.250000 0.083333 -0.083333 0.0092593 + + 53 0.250000 0.083333 -0.250000 0.0092593 + + 54 0.250000 0.083333 -0.416667 0.0092593 + + 55 0.250000 -0.083333 0.416667 0.0092593 + + 56 0.250000 -0.083333 0.250000 0.0092593 + + 57 0.250000 -0.083333 0.083333 0.0092593 + + 58 0.250000 -0.083333 -0.083333 0.0092593 + + 59 0.250000 -0.083333 -0.250000 0.0092593 + + 60 0.250000 -0.083333 -0.416667 0.0092593 + + 61 0.250000 -0.250000 0.416667 0.0092593 + + 62 0.250000 -0.250000 0.250000 0.0092593 + + 63 0.250000 -0.250000 0.083333 0.0092593 + + 64 0.250000 -0.250000 -0.083333 0.0092593 + + 65 0.250000 -0.250000 -0.250000 0.0092593 + + 66 0.250000 -0.250000 -0.416667 0.0092593 + + 67 0.250000 -0.416667 0.416667 0.0092593 + + 68 0.250000 -0.416667 0.250000 0.0092593 + + 69 0.250000 -0.416667 0.083333 0.0092593 + + 70 0.250000 -0.416667 -0.083333 0.0092593 + + 71 0.250000 -0.416667 -0.250000 0.0092593 + + 72 0.250000 -0.416667 -0.416667 0.0092593 + + 73 0.083333 0.416667 0.416667 0.0092593 + + 74 0.083333 0.416667 0.250000 0.0092593 + + 75 0.083333 0.416667 0.083333 0.0092593 + + 76 0.083333 0.416667 -0.083333 0.0092593 + + 77 0.083333 0.416667 -0.250000 0.0092593 + + 78 0.083333 0.416667 -0.416667 0.0092593 + + 79 0.083333 0.250000 0.416667 0.0092593 + + 80 0.083333 0.250000 0.250000 0.0092593 + + 81 0.083333 0.250000 0.083333 0.0092593 + + 82 0.083333 0.250000 -0.083333 0.0092593 + + 83 0.083333 0.250000 -0.250000 0.0092593 + + 84 0.083333 0.250000 -0.416667 0.0092593 + + 85 0.083333 0.083333 0.416667 0.0092593 + + 86 0.083333 0.083333 0.250000 0.0092593 + + 87 0.083333 0.083333 0.083333 0.0092593 + + 88 0.083333 0.083333 -0.083333 0.0092593 + + 89 0.083333 0.083333 -0.250000 0.0092593 + + 90 0.083333 0.083333 -0.416667 0.0092593 + + 91 0.083333 -0.083333 0.416667 0.0092593 + + 92 0.083333 -0.083333 0.250000 0.0092593 + + 93 0.083333 -0.083333 0.083333 0.0092593 + + 94 0.083333 -0.083333 -0.083333 0.0092593 + + 95 0.083333 -0.083333 -0.250000 0.0092593 + + 96 0.083333 -0.083333 -0.416667 0.0092593 + + 97 0.083333 -0.250000 0.416667 0.0092593 + + 98 0.083333 -0.250000 0.250000 0.0092593 + + 99 0.083333 -0.250000 0.083333 0.0092593 + + 100 0.083333 -0.250000 -0.083333 0.0092593 + + 101 0.083333 -0.250000 -0.250000 0.0092593 + + 102 0.083333 -0.250000 -0.416667 0.0092593 + + 103 0.083333 -0.416667 0.416667 0.0092593 + + 104 0.083333 -0.416667 0.250000 0.0092593 + + 105 0.083333 -0.416667 0.083333 0.0092593 + + 106 0.083333 -0.416667 -0.083333 0.0092593 + + 107 0.083333 -0.416667 -0.250000 0.0092593 + + 108 0.083333 -0.416667 -0.416667 0.0092593 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 1: C1, 1, 1 Centre of mass is NOT constrained Number of cell constraints= 0 Cell constraints are: 1 2 3 4 5 6 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 59.8 MB 316.1 MB | | Electronic energy minimisation requirements 23.2 MB 44.6 MB | | ----------------------------- | | Approx. total storage required per node 83.0 MB 360.7 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 540.000eV. Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep Error: ion_set_Q_at_origin_recip: failure to write recip_Q0_save to page file Current trace stack: ion_set_Q_at_origin_recip ion_int_Q_at_origin_recip nlpot_calculate_d electronic_prepare_H electronic_minimisation calculate_finite_basis_corr check_elec_ground_state castep Last known process information: =============================== Name: castepexe.exe State: R (running) SleepAVG: 0% Tgid: 8157 Pid: 8157 PPid: 8142 TracerPid: 0 Uid: 604 604 604 604 Gid: 562 562 562 562 FDSize: 64 Groups: 562 577 VmPeak: 285656 kB VmSize: 279868 kB VmLck: 0 kB VmHWM: 133712 kB VmRSS: 126944 kB VmData: 128296 kB VmStk: 1120 kB VmExe: 47148 kB VmLib: 8260 kB VmPTE: 500 kB StaBrk: 18d01000 kB Brk: 1f390000 kB StaStk: 7fff6c4b0240 kB Threads: 2 SigQ: 0/40960 SigPnd: 0000000000000000 ShdPnd: 0000000000000000 SigBlk: 0000000000000000 SigIgn: 0000000001000000 SigCgt: 00000001c00054ef CapInh: 0000000000000000 CapPrm: 0000000000000000 CapEff: 0000000000000000 Cpus_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000001 Mems_allowed: 00000000,00000001 |
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