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
扫一扫
被折叠的 条评论
为什么被折叠?
到【灌水乐园】发言
