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cauc_yx铜虫 (小有名气)
|
[求助]
无法在超算中心获得完整的计算结果？？
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| 任务提交到中科院的超算中心后，计算能顺利完成，但castep文件貌似不完整啊，我把它贴在下面，大侠们帮忙看看什么问题，不胜感激啊！！ |
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cauc_yx
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9楼2013-11-23 15:32:01
cauc_yx
铜虫 (小有名气)
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- 专业: 凝聚态物性 II ：电子结构
|
.castep的内容： Job started on host T4001 at Sun Nov 17 17:05:28 2013 +-------------------------------------------------+ | | | 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 4.4 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, 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 | | | | Copyright (c) 2000 - 2008 | | | | 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 linux_x86_64 on Nov 13 2008 License checkout of MS_castep successful Pseudo atomic calculation performed for Na 2s2 2p6 3s1 Converged in 23 iterations to a total energy of -1299.0841 eV Pseudo atomic calculation performed for Cl 3s2 3p5 Converged in 20 iterations to a total energy of -405.9089 eV Calculation parallelised over 1 nodes. K-points are distributed over 1 groups, each containing 1 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : NaCl.check type of calculation : single point energy stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : 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 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 wavefunctions paging : none random number generator seed : randomised (170531813) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Local Density Approximation Divergence correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** basis set accuracy : MEDIUM plane wave basis set cut-off : 330.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 16.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 8.000 number of down spins : 8.000 treating system as non-spin-polarized number of bands : 8 ********************* Electronic Minimization Parameters ********************** Method: Treating system as non-metallic, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.2000E-05 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 300 ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 0.0000000 2.8100000 2.8100000 -1.1180045 1.1180045 1.1180045 2.8100000 0.0000000 2.8100000 1.1180045 -1.1180045 1.1180045 2.8100000 2.8100000 0.0000000 1.1180045 1.1180045 -1.1180045 Lattice parameters(A) Cell Angles a = 3.973940 alpha = 60.000000 b = 3.973940 beta = 60.000000 c = 3.973940 gamma = 60.000000 Current cell volume = 44.376082 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 2 Total number of species in cell = 2 Max number of any one species = 1 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Na 1 0.000000 0.000000 0.000000 x x Cl 1 0.500000 0.500000 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Na 22.9899998 Cl 35.4529991 Electric Quadrupole Moment (Barn) Na 0.1006000 Isotope 23 Cl -0.0811000 Isotope 35 Files used for pseudopotentials: Na Na_00.usp Cl Cl_00.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 6 Number of kpoints used = 28 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.416667 0.416667 0.416667 0.0092593 + + 2 0.416667 0.416667 0.250000 0.0277778 + + 3 0.416667 0.416667 0.083333 0.0277778 + + 4 0.416667 0.416667 -0.083333 0.0277778 + + 5 0.416667 0.416667 -0.250000 0.0277778 + + 6 0.416667 0.416667 -0.416667 0.0277778 + + 7 0.416667 0.250000 0.250000 0.0277778 + + 8 0.416667 0.250000 0.083333 0.0555556 + + 9 0.416667 0.250000 -0.083333 0.0555556 + + 10 0.416667 0.250000 -0.250000 0.0555556 + + 11 0.416667 0.250000 -0.416667 0.0555556 + + 12 0.416667 0.083333 0.083333 0.0277778 + + 13 0.416667 0.083333 -0.083333 0.0555556 + + 14 0.416667 0.083333 -0.250000 0.0555556 + + 15 0.416667 0.083333 -0.416667 0.0555556 + + 16 0.416667 -0.083333 -0.083333 0.0277778 + + 17 0.416667 -0.083333 -0.250000 0.0555556 + + 18 0.416667 -0.250000 -0.250000 0.0277778 + + 19 0.250000 0.250000 0.250000 0.0092593 + + 20 0.250000 0.250000 0.083333 0.0277778 + + 21 0.250000 0.250000 -0.083333 0.0277778 + + 22 0.250000 0.250000 -0.250000 0.0277778 + + 23 0.250000 0.083333 0.083333 0.0277778 + + 24 0.250000 0.083333 -0.083333 0.0555556 + + 25 0.250000 0.083333 -0.250000 0.0555556 + + 26 0.250000 -0.083333 -0.083333 0.0277778 + + 27 0.083333 0.083333 0.083333 0.0092593 + + 28 0.083333 0.083333 -0.083333 0.0277778 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 48 There are no ionic constraints specified or generated for this cell Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 5 Cell constraints are: 1 1 1 0 0 0 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 20.7 MB 7.9 MB | | Electronic energy minimisation requirements 5.8 MB 6.3 MB | | ----------------------------- | | Approx. total storage required per node 26.5 MB 14.2 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -2.19487963E+002 1.25 <-- SCF 1 -1.69177944E+003 7.36145736E+002 4.91 <-- SCF 2 -1.71224342E+003 1.02319926E+001 8.57 <-- SCF 3 -1.71302727E+003 3.91926105E-001 12.11 <-- SCF 4 -1.71303475E+003 3.73762032E-003 15.61 <-- SCF 5 -1.71303483E+003 4.09793985E-005 19.07 <-- SCF 6 -1.71303483E+003 6.34835106E-007 22.54 <-- SCF 7 -1.71303483E+003 1.23083732E-008 26.00 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -1713.034831797 eV (energy not corrected for finite basis set) minimisation electronic_iter_diag_H electronic_minimisation check_elec_ground_state castep forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 12, file "Unknown" Image PC Routine Line Source castepexe.exe 000000000183BAD2 Unknown Unknown Unknown castepexe.exe 000000000183ACD2 Unknown Unknown Unknown castepexe.exe 00000000017D3DA2 Unknown Unknown Unknown castepexe.exe 0000000001787A67 Unknown Unknown Unknown castepexe.exe 0000000001787344 Unknown Unknown Unknown castepexe.exe 00000000017852F3 Unknown Unknown Unknown castepexe.exe 000000000043452D Unknown Unknown Unknown castepexe.exe 000000000098A4C1 Unknown Unknown Unknown castepexe.exe 0000000000CD320B Unknown Unknown Unknown castepexe.exe 0000000000CCC2A2 Unknown Unknown Unknown castepexe.exe 0000000000CADC2D Unknown Unknown Unknown castepexe.exe 0000000000CA316A Unknown Unknown Unknown castepexe.exe 0000000000C95DE5 Unknown Unknown Unknown castepexe.exe 000000000125D247 Unknown Unknown Unknown castepexe.exe 0000000001246E94 Unknown Unknown Unknown castepexe.exe 00000000004091A2 Unknown Unknown Unknown libc.so.6 0000003751A1D8A4 Unknown Unknown Unknown castepexe.exe 00000000004090EA Unknown Unknown Unknown forrtl: severe (28): NTDLL module not found Image PC Routine Line Source castepexe.exe 000000000183BAD2 Unknown Unknown Unknown castepexe.exe 000000000183ACD2 Unknown Unknown Unknown castepexe.exe 00000000017D3DA2 Unknown Unknown Unknown castepexe.exe 0000000001787A67 Unknown Unknown Unknown castepexe.exe 00000000017899A8 Unknown Unknown Unknown castepexe.exe 00000000017879FF Unknown Unknown Unknown castepexe.exe 0000000001787344 Unknown Unknown Unknown castepexe.exe 00000000017852F3 Unknown Unknown Unknown castepexe.exe 000000000043452D Unknown Unknown Unknown castepexe.exe 000000000098A4C1 Unknown Unknown Unknown castepexe.exe 0000000000CD320B Unknown Unknown Unknown castepexe.exe 0000000000CCC2A2 Unknown Unknown Unknown castepexe.exe 0000000000CADC2D Unknown Unknown Unknown castepexe.exe 0000000000CA316A Unknown Unknown Unknown castepexe.exe 0000000000C95DE5 Unknown Unknown Unknown castepexe.exe 000000000125D247 Unknown Unknown Unknown castepexe.exe 0000000001246E94 Unknown Unknown Unknown castepexe.exe 00000000004091A2 Unknown Unknown Unknown libc.so.6 0000003751A1D8A4 Unknown Unknown Unknown castepexe.exe 00000000004090EA Unknown Unknown Unknown |
2楼2013-11-17 21:33:58
lq6865387
木虫 (著名写手)
有志成年
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3楼2013-11-17 21:45:10
★ ★
感谢参与，应助指数 +1
franch: 金币+2, 谢谢回帖交流 2013-11-18 19:46:46
感谢参与，应助指数 +1
franch: 金币+2, 谢谢回帖交流 2013-11-18 19:46:46
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4楼2013-11-18 13:22:18