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[求助] 無(wú)法在超算中心獲得完整的計(jì)算結(jié)果？？

任務(wù)提交到中科院的超算中心后，計(jì)算能順利完成，但castep文件貌似不完整啊，我把它貼在下面，大俠們幫忙看看什么問(wèn)題，不勝感激�。�！

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.castep的內(nèi)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

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【答案】應(yīng)助回帖

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感謝參與，應(yīng)助指數(shù) +1
identation: 金幣+1, 謝謝交流 2013-11-18 11:02:25

結(jié)果中發(fā)現(xiàn)并沒有completely successfully 看樣子有錯(cuò)誤

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引用回帖:

4樓: Originally posted by 模擬計(jì)算 at 2013-11-18 13:22:18
系統(tǒng)反饋已經(jīng)出錯(cuò)了，缺少文件或目錄

castep
forrtl: No such file or directory
forrtl: severe (28): CLOSE error, unit 12, file "Unknown"
Image PC Routine ...

謝謝你的回復(fù)！問(wèn)題可能出在哪兒呢，超算中心的工程師也解決不了，難道是我主機(jī)上的castep有問(wèn)題，我重裝一下試試。

[ 發(fā)自小木蟲客戶端 ]

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我也遇到了相同的問(wèn)題，同求答案。但根據(jù)我的經(jīng)驗(yàn)，好像和你所要計(jì)算的體系有關(guān)，可能你建立的模型有問(wèn)題。

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6樓: Originally posted by 729267452lgl at 2013-11-19 19:52:55
我也遇到了相同的問(wèn)題，同求答案。但根據(jù)我的經(jīng)驗(yàn)，好像和你所要計(jì)算的體系有關(guān)，可能你建立的模型有問(wèn)題。

郁悶啊，折騰半個(gè)月也沒弄出來(lái)。你和超算中心的技術(shù)服務(wù)聯(lián)系了嗎，他們?cè)趺凑f(shuō)？

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7樓2013-11-19 23:41:54

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cauc_yx

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專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

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不應(yīng)該是模型的問(wèn)題，我計(jì)算的是最熟悉的AlAs,而且結(jié)構(gòu)也是從structures導(dǎo)入的，難道是系統(tǒng)的問(wèn)題？

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8樓2013-11-19 23:49:42

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cauc_yx

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問(wèn)題解決了，是中科院提供的使用指南中的命令有誤，會(huì)導(dǎo)致按串行的方式運(yùn)行，正確的命令應(yīng)該是：
bsub -q msi -n 8 -W 144:00 -o test.out -e test.err /soft/x86_64/apps/MSI/MaterialsStudio44/etc/CASTEP/bin/RunCASTEP.sh -np 8 SeedName

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9樓2013-11-23 15:32:01

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樓主，解決了沒有？？？我也有同樣的問(wèn)題啊

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10樓2015-06-21 22:40:46

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[求助] 無(wú)法在超算中心獲得完整的計(jì)算結(jié)果？？