| 查看: 1619 | 回复: 9 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】请大家帮忙解决MS运行问题
|
|||
出现这问题，该怎样解决，才能正常运算下去!请大家帮忙 |
回复此楼» 猜你喜欢
求助一下有机合成大神
已经有4人回复
-
拟解决的关键科学问题还要不要写
已经有8人回复
-
请教限项目规定
已经有5人回复
-
最失望的一年
已经有16人回复
-
存款400万可以在学校里躺平吗
已经有33人回复
-
求推荐英文EI期刊
已经有5人回复
-
26申博
已经有3人回复
-
基金委咋了？2026年的指南还没有出来？
已经有10人回复
-
疑惑？
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- MS 安装问题解决方案总结
已经有38人回复
- 求助！win7下运行vc6.0时出现msdev错误怎么办？？？
已经有1人回复
- MS起初运行时就出错，而且不管运行什么都是，会不会是安装的问题啊？
已经有6人回复
- 【求助】谁能帮我解决在linux下安装ms出现的问题啊
已经有8人回复
- 【求助】ms在win7下安装出现的问题，希望大家帮帮忙哦
已经有13人回复
- 【求助】请问大家谁遇到过这样的问题，MS安装之后无法使用量键长键角的工具。送20个金
已经有3人回复
- 【求助】ms在linux上运行不到几秒就停了。大家帮帮忙啊！
已经有3人回复
» 抢金币啦！回帖就可以得到:
-
海南大学专任教师招聘：海洋工程与海洋智能装备相关方向【长期有效】
+2/130
-
北京大学季者课题组招聘博士后和科研助理/化学/化生/生命科学/物理/工程等
+1/77
-
中国地质大学（武汉）地质学、地质资源与地质工程、资源与环境方向招生，请尽快联系！
+1/69
-
中国科协青年托举（针对32岁青年人才的）是不是不搞了，25年都没有通知
+1/69
-
中国地质大学（武汉）地质学、地质资源与地质工程、资源与环境方向招生，请尽快联系！
+1/55
-
西交利物浦大学黄彪院士招收26年全奖博士生1名（工业智能方向）
+1/39
-
2026湖南科技大学化学化工学院招新能源电池方向博士生
+1/33
-
东北林业大学刘松教授课题组长期招收博士、博士后
+1/32
-
【教授本人】南佛罗里达大学化学系刘文奇课题组 2026 Fall 招收有机/超分子方向博士生
+1/30
-
悉尼大学 AMME 机械工程 双ARC Future Fellows团队招收CSC博士生
+1/27
-
[长期合作招募] 同济大学肖倩老师团队诚邀港澳学者学术交流
+1/27
-
中国地质大学（武汉）分析地球化学团队招收博士生1名、硕士生3名
+2/22
-
南京林业大学木质纤维功能材料国际联合创新中心招收2026级博士生（申请-考核制）
+2/18
-
帮导师招2026CSC博士（巴塞罗那自治大学UAB-CSC博士项目）
+1/17
-
南开大学齐迹课题组诚聘分子生物学、免疫学、有机分子合成相关方向的博士后和研究生
+1/14
-
哈尔滨工业大学（深圳）-包斌招收2026年博士研究生及博士后
+1/12
-
山东师范大学海外优青（校长团队）招聘硕士/博士/博后
+1/3
-
意大利米兰理工大学Lorenza Petrini教授招收玛丽居里MEDALLOY博士
+1/3
-
重庆大学诚招2026年生物材料方向博士生
+1/1
-
福州大学梁宇航副教授招收2026年申核制博士研究生/硕士研究生（理论计算方向）
+1/1
|
Job started on host PC-200805140958 at Wed Mar 16 16:48:47 2011 +-------------------------------------------------+ | | | 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 win32 on Nov 13 2008 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 C 2s2 2p2 Converged in 18 iterations to a total energy of -145.8269 eV Calculation parallelised over 2 nodes. K-points are distributed over 2 groups, each containing 1 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : graphene_optimize_0_0_-1_.check type of calculation : geometry optimization 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 (164850375) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 400.0000 eV size of standard grid : 2.0000 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 128.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 64.00 number of down spins : 64.00 treating system as spin-polarized number of bands : 77 ********************* 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 : 0.4156E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 number of fixed-spin iterations : 6 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.4156E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 spin density mixing amplitude : 2.000 cut-off energy for mixing : 400.0 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 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) 8.5291692 4.9243181 0.0000000 0.7366703 0.0000000 0.0000000 0.0000000 9.8486362 0.0000000 -0.3683351 0.6379752 0.0000000 0.0000000 0.0000000 15.0000000 0.0000000 0.0000000 0.4188790 Lattice parameters(A) Cell Angles a = 9.848636 alpha = 90.000000 b = 9.848636 beta = 90.000000 c = 15.000000 gamma = 60.000000 Current cell volume = 1260.010268 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 32 Total number of species in cell = 1 Max number of any one species = 32 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x C 1 0.000000 0.000000 0.000000 x x C 2 0.083333 0.083333 0.000000 x x C 3 0.250000 0.000000 0.000000 x x C 4 0.333333 0.083333 0.000000 x x C 5 0.500000 0.000000 0.000000 x x C 6 0.583333 0.083333 0.000000 x x C 7 0.750000 0.000000 0.000000 x x C 8 0.833333 0.083333 0.000000 x x C 9 0.000000 0.250000 0.000000 x x C 10 0.083333 0.333333 0.000000 x x C 11 0.250000 0.250000 0.000000 x x C 12 0.333333 0.333333 0.000000 x x C 13 0.500000 0.250000 0.000000 x x C 14 0.583333 0.333333 0.000000 x x C 15 0.750000 0.250000 0.000000 x x C 16 0.833333 0.333333 0.000000 x x C 17 0.000000 0.500000 0.000000 x x C 18 0.083333 0.583333 0.000000 x x C 19 0.250000 0.500000 0.000000 x x C 20 0.333333 0.583333 0.000000 x x C 21 0.500000 0.500000 0.000000 x x C 22 0.583333 0.583333 0.000000 x x C 23 0.750000 0.500000 0.000000 x x C 24 0.833333 0.583333 0.000000 x x C 25 0.000000 0.750000 0.000000 x x C 26 0.083333 0.833333 0.000000 x x C 27 0.250000 0.750000 0.000000 x x C 28 0.333333 0.833333 0.000000 x x C 29 0.500000 0.750000 0.000000 x x C 30 0.583333 0.833333 0.000000 x x C 31 0.750000 0.750000 0.000000 x x C 32 0.833333 0.833333 0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU C 12.0109997 Electric Quadrupole Moment (Barn) C 1.0000000 No Isotope Defined Files used for pseudopotentials: C C_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 7 7 1 Number of kpoints used = 25 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.428571 0.428571 0.000000 0.0408163 + + 2 0.428571 0.285714 0.000000 0.0408163 + + 3 0.428571 0.142857 0.000000 0.0408163 + + 4 0.428571 0.000000 0.000000 0.0408163 + + 5 0.428571 -0.142857 0.000000 0.0408163 + + 6 0.428571 -0.285714 0.000000 0.0408163 + + 7 0.428571 -0.428571 0.000000 0.0408163 + + 8 0.285714 0.428571 0.000000 0.0408163 + + 9 0.285714 0.285714 0.000000 0.0408163 + + 10 0.285714 0.142857 0.000000 0.0408163 + + 11 0.285714 0.000000 0.000000 0.0408163 + + 12 0.285714 -0.142857 0.000000 0.0408163 + + 13 0.285714 -0.285714 0.000000 0.0408163 + + 14 0.285714 -0.428571 0.000000 0.0408163 + + 15 0.142857 0.428571 0.000000 0.0408163 + + 16 0.142857 0.285714 0.000000 0.0408163 + + 17 0.142857 0.142857 0.000000 0.0408163 + + 18 0.142857 0.000000 0.000000 0.0408163 + + 19 0.142857 -0.142857 0.000000 0.0408163 + + 20 0.142857 -0.285714 0.000000 0.0408163 + + 21 0.142857 -0.428571 0.000000 0.0408163 + + 22 0.000000 0.428571 0.000000 0.0408163 + + 23 0.000000 0.285714 0.000000 0.0408163 + + 24 0.000000 0.142857 0.000000 0.0408163 + + 25 0.000000 0.000000 0.000000 0.0204082 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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 Centre of mass is NOT constrained Number of cell constraints= 6 Cell constraints are: 0 0 0 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 936.0 MB 143.8 MB | | Electronic energy minimisation requirements 831.8 MB 699.8 MB | | ----------------------------- | | Approx. total storage required per node 1767.7 MB 843.6 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Out of RAM for coeffs in wave_allocate_wv Current trace stack: wave_allocate_wv electronic_initialise electronic_minimisation check_elec_ground_state castep Out of RAM for coeffs in wave_allocate_wv Current trace stack: wave_allocate_wv electronic_initialise electronic_minimisation check_elec_ground_state castep forrtl: severe (47): write to READONLY file, unit 60, file C:\DOCUME~1\ALLUSE~1\APPLIC~1\Accelrys\MATERI~1\4.4\Gateway\root_default\dsd\jobs\FFI17\killfile Image PC Routine Line Source castepexe_mpi.exe 010704B6 Unknown Unknown Unknown castepexe_mpi.exe 0106DB85 Unknown Unknown Unknown castepexe_mpi.exe 0101E3DC Unknown Unknown Unknown castepexe_mpi.exe 0101DF15 Unknown Unknown Unknown castepexe_mpi.exe 00FECA36 Unknown Unknown Unknown castepexe_mpi.exe 00441DE0 Unknown Unknown Unknown castepexe_mpi.exe 0045D31C Unknown Unknown Unknown castepexe_mpi.exe 0071C977 Unknown Unknown Unknown castepexe_mpi.exe 0086A307 Unknown Unknown Unknown castepexe_mpi.exe 0083500F Unknown Unknown Unknown castepexe_mpi.exe 00B2A0A0 Unknown Unknown Unknown castepexe_mpi.exe 00B15353 Unknown Unknown Unknown castepexe_mpi.exe 0101D4BD Unknown Unknown Unknown castepexe_mpi.exe 00FC92D6 Unknown Unknown Unknown kernel32.dll 7C817077 Unknown Unknown Unknown MPI Application rank 0 exited before MPI_Finalize() with status 1 |
5楼2011-03-16 17:34:06
2楼2011-03-15 20:15:13
3楼2011-03-16 08:56:46
4楼2011-03-16 09:33:01