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[求助] [求助成功]VASP 计算 graphene 的错误

最近组里买了VASP, 想测试一下计算graphene, 但是发现出现的问题不能理解,　拿出来让大家诊断一下.

(1) POSCAR　文件

C
1.0
8.520000000000000    -0.000000000000007    0.000000000000000
0.000000000000001    4.920000000000000    0.000000000000000
0.000000000000000    0.000000000000000    10.000000000000000
16
Direct
0.0833498262253015 0.2499998902810345 0.2266666666666670
0.3333993049012066 0.0000000000000003 0.2266666666666670
0.1666996524506035  -0.0000002194379311 0.2266666666666670
0.4167491311265084 0.2499998902810345 0.2266666666666670
0.5833498262253014 0.2499998902810345 0.2266666666666670
0.8333993049012066 0.0000000000000003 0.2266666666666670
0.6666996524506034  -0.0000002194379312 0.2266666666666670
0.9167491311265084 0.2499998902810345 0.2266666666666670
0.0833498262253015 0.7499998902810345 0.2266666666666670
0.3333993049012066 0.5000000000000003 0.2266666666666670
0.1666996524506035 0.4999997805620688 0.2266666666666670
0.4167491311265084 0.7499998902810345 0.2266666666666670
0.5833498262253014 0.7499998902810343 0.2266666666666670
0.8333993049012065 0.5000000000000002 0.2266666666666670
0.6666996524506035 0.4999997805620688 0.2266666666666670
0.9167491311265084 0.7499998902810344 0.2266666666666670

(2) KPOINTS文件

Automatic generation
0
Gamma
1    1    1
0.0    0.0    0.0

(3) INCAR文件

SYSTEM = 341_graphene
ENCUT = 650
PREC= Normal

(4) POTCAR文件

用的是  PAW C_GW_new 19Mar2012

(5) OUTCAR文件

vasp.5.2.11 18Jan11 complex
executed on          LinuxIFC date 2012.05.24  19:31:11
serial version

--------------------------------------------------------------------------------------------------------

INCAR:
POTCAR: PAW C_GW_new 19Mar2012
POTCAR: PAW C_GW_new 19Mar2012
VRHFIN =C: s2p2
LEXCH  = PE
EATOM  = 147.1560 eV, 10.8157 Ry

TITEL  = PAW C_GW_new 19Mar2012
LULTRA =       F use ultrasoft PP ?
IUNSCR =       1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.800 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE  = 1.600 outmost cutoff radius
RWIGS  = 1.600; RWIGS  = 0.847 wigner-seitz radius (au A)
ENMAX  =  413.992; ENMIN  =  310.494 eV
ICORE  =       3 local potential
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG = 1213.930
DEXC = 0.000
RMAX = 1.630 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.601 radius for radial grids
RDEPT  = 1.200 core radius for aug-charge

Atomic configuration
5 entries
   n  l j          E       occ.
   1  0  0.50    -273.3789 2.0000
   2  0  0.50    -13.7508 2.0000
   2  1  0.50       -5.2854 2.0000
   3  2  1.50       -5.4423 0.0000
   4  3  2.50       -5.4423 0.0000
Description
   l    E          TYP  RCUT TYP  RCUT
   0 -13.7508457    23  1.200
   0    -7.5219285    23  1.200
   0 272.1165200    23  1.300
   1    -5.2854382    23  1.500
   1 108.8466080    23  1.500
   2    27.2116520    23  1.500
   2 190.4815640    23  1.600
   3    54.4233040    23  1.400
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=          0  read in
real space projection operators read in
  non local Contribution for L=          0  read in
real space projection operators read in
  non local Contribution for L=          0  read in
real space projection operators read in
  non local Contribution for L=          1  read in
real space projection operators read in
  non local Contribution for L=          1  read in
real space projection operators read in
  non local Contribution for L=          2  read in
real space projection operators read in
  non local Contribution for L=          2  read in
real space projection operators read in
PAW grid and wavefunctions read in

number of l-projection  operators is LMAX  =          7
number of lm-projection operators is LMMAX =       19

  PAW C_GW_new 19Mar2012             :
energy of atom  1    EATOM= -147.1560
kinetic energy error for atom= 0.0045 (will be added to EATOM!!)

POSCAR: C
  positions in direct lattice
  No initial velocities read in
exchange correlation table for  LEXCH =       8
RHO(1)= 0.500    N(1)  =    2000
RHO(2)=  100.500    N(2)  =    4000

--------------------------------------------------------------------------------------------------------

ion  position             nearest neighbor table
1  0.083  0.250  0.227- 8 1.42  11 1.42 3 1.42
2  0.333  0.000  0.227- 4 1.42 3 1.42  12 1.42
3  0.167  1.000  0.227- 9 1.42 2 1.42 1 1.42
4  0.417  0.250  0.227- 5 1.42 2 1.42  10 1.42
5  0.583  0.250  0.227- 4 1.42  15 1.42 7 1.42
6  0.833  0.000  0.227- 8 1.42 7 1.42  16 1.42
7  0.667  1.000  0.227-  13 1.42 6 1.42 5 1.42
8  0.917  0.250  0.227- 1 1.42 6 1.42  14 1.42
9  0.083  0.750  0.227-  16 1.42 3 1.42  11 1.42
  10  0.333  0.500  0.227-  12 1.42  11 1.42 4 1.42
  11  0.167  0.500  0.227- 1 1.42  10 1.42 9 1.42
  12  0.417  0.750  0.227-  13 1.42  10 1.42 2 1.42
  13  0.583  0.750  0.227-  12 1.42 7 1.42  15 1.42
  14  0.833  0.500  0.227-  16 1.42  15 1.42 8 1.42
  15  0.667  0.500  0.227- 5 1.42  14 1.42  13 1.42
  16  0.917  0.750  0.227- 9 1.42  14 1.42 6 1.42

  LATTYP: Found a simple orthorhombic cell.
ALAT    =    4.9200000000
B/A-ratio  =    1.7317073171
C/A-ratio  =    2.0325203252

  Lattice vectors:

A1 = ( 0.0000000000,  -4.9200000000, 0.0000000000)
A2 = (  -8.5200000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -10.0000000000)
Subroutine PRICEL returns following result:

  LATTYP: Found a simple orthorhombic cell.
ALAT    =    2.4600000000
B/A-ratio  =    1.7317073171
C/A-ratio  =    4.0650406504

  Lattice vectors:

A1 = ( 0.0000000000,  -2.4600000000, 0.0000000000)
A2 = (  -4.2600000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -10.0000000000)

4 primitive cells build up your supercell.

Analysis of symmetry for initial positions (statically):

Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.

Subroutine GETGRP returns: Found  8 space group operations
(whereof  2 operations were pure point group operations)
out of a pool of  8 trial point group operations.

The static configuration has the point symmetry C_1h.
The point group associated with its full space group is D_2h.

Analysis of symmetry for dynamics (positions and initial velocities):

Subroutine DYNSYM returns: Found  8 space group operations
(whereof  2 operations were pure point group operations)
out of a pool of  8 trial space group operations
(whereof  2 operations were pure point group operations)
and found also    4 'primitive' translations

The dynamic configuration has the point symmetry C_1h.
The point group associated with its full space group is D_2h.

KPOINTS: Automatic generation

Automatic generation of k-mesh.

Subroutine IBZKPT returns following result:
===========================================

Found    1 irreducible k-points:

Following reciprocal coordinates:
         Coordinates             Weight
  0.000000  0.000000  0.000000    1.000000

Following cartesian coordinates:
         Coordinates             Weight
  0.000000  0.000000  0.000000    1.000000

--------------------------------------------------------------------------------------------------------

Dimension of arrays:
k-points          NKPTS =    1 k-points in BZ    NKDIM =    1 number of bands NBANDS=    41
number of dos    NEDOS = 301 number of ions    NIONS =    16
non local maximal  LDIM  =    7 non local SUM 2l+1 LMDIM =    19
total plane-waves  NPLWV = 110592
max r-space proj IRMAX =    1 max aug-charges IRDMAX= 2769
dimension x,y,z NGX = 54 NGY = 32 NGZ = 64
dimension x,y,z NGXF= 108 NGYF= 64 NGZF=  128
support grid NGXF= 108 NGYF= 64 NGZF=  128
ions per type =             16
NGX,Y,Z is equivalent  to a cutoff of  10.54, 10.81, 10.64 a.u.
NGXF,Y,Z  is equivalent  to a cutoff of  21.07, 21.63, 21.28 a.u.

I would recommend the setting:
dimension x,y,z NGX = 53 NGY = 31 NGZ = 62
SYSTEM =  341_graphene
POSCAR =  C

Startparameter for this run:
NWRITE =    2 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART =    0 job : 0-new  1-cont  2-samecut
ICHARG =    2 charge: 1-file 2-atom 10-const
ISPIN  =    1 spin polarized calculation?
LNONCOLLINEAR =    F non collinear calculations
LSORBIT =    F spin-orbit coupling
INIWAV =    1 electr: 0-lowe 1-rand  2-diag
LASPH  =    F aspherical Exc in radial PAW
METAGGA=    F non-selfconsistent MetaGGA calc.

Electronic Relaxation 1
ENCUT  =  650.0 eV  47.77 Ry 6.91 a.u.  17.71 10.23 20.79*2*pi/ulx,y,z
ENINI  =  650.0    initial cutoff
ENAUG  = 1213.9 eV  augmentation charge cutoff
NELM =    60; NELMIN=  2; NELMDL=  0    # of ELM steps
EDIFF  = 0.1E-03 stopping-criterion for ELM
LREAL  =    F real-space projection
LCOMPAT=    F compatible to vasp.4.4
GGA_COMPAT  = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW    = -100 max onsite density
LMAXMIX    = 2 max onsite mixed and CHGCAR
VOSKOWN=    0 Vosko Wilk Nusair interpolation
ROPT = 0.00000
Ionic relaxation
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW =    0 number of steps for IOM
NBLOCK =    1; KBLOCK =    1 inner block; outer block
IBRION =    -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE  =    0 steps in history (QN), initial steepest desc. (CG)
ISIF =    2 stress and relaxation
IWAVPR =    0 prediction:  0-non 1-charg 2-wave 3-comb
ISYM =    2 0-nonsym 1-usesym 2-fastsym
LCORR  =    T Harris-Foulkes like correction to forces

POTIM  = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG  = 0.0; TEEND  = 0.0 temperature during run
SMASS  =  -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) =  0.10E-29 period in steps =****** mass=  -0.166E-26a.u.
NPACO  = 256; APACO  = 16.0  distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress

  Mass of Ions in am
POMASS =  12.01
  Ionic Valenz
ZVAL = 4.00
  Atomic Wigner-Seitz radii
RWIGS  =  -1.00
  virtual crystal weights
VCA = 1.00
NELECT =    64.0000 total number of electrons
NUPDOWN=    -1.0000 fix difference up-down

DOS related values:
EMIN =  10.00; EMAX =-10.00  energy-range for DOS
EFERMI = 0.00
ISMEAR =    1; SIGMA  = 0.20  broadening in eV -4-tet -1-fermi 0-gaus

Electronic relaxation 2 (details)
IALGO  =    38 algorithm
LDIAG  =    T sub-space diagonalisation (order eigenvalues)
LSUBROT=    T optimize rotation matrix (better conditioning)
TURBO =    0 0=normal 1=particle mesh
IRESTART =    0 0=no restart 2=restart with 2 vectors
NREBOOT  =    0 no. of reboots
NMIN    =    0 reboot dimension
EREF    = 0.00 reference energy to select bands
IMIX =    4 mixing-type and parameters
   AMIX    = 0.40; BMIX    =  1.00
   AMIX_MAG = 1.60; BMIX_MAG =  1.00
   AMIN    = 0.10
   WC = 100.; INIMIX= 1;  MIXPRE= 1

Intra band minimization:
WEIMIN = 0.0000    energy-eigenvalue tresh-hold
EBREAK =  0.61E-06  absolut break condition
DEPER  = 0.30    relativ break condition

TIME = 0.40    timestep for ELM

  volume/ion in A,a.u.             =    26.20    176.80
  Fermi-wavevector in a.u.,A,eV,Ry    = 0.874984  1.653479 10.416571  0.765596
  Thomas-Fermi vector in A          = 1.994591

Write flags
LWAVE  =    T write WAVECAR
LCHARG =    T write CHGCAR
LVTOT  =    F write LOCPOT, total local potential
LVHAR  =    F write LOCPOT, Hartree potential only
LELF =    F write electronic localiz. function (ELF)
LORBIT =    0 0 simple, 1 ext, 2 COOP (PROOUT)

Dipole corrections
LMONO  =    F monopole corrections only (constant potential shift)
LDIPOL =    F correct potential (dipole corrections)
IDIPOL =    0 1-x, 2-y, 3-z, 4-all directions
EPSILON=  1.0000000 bulk dielectric constant

Exchange correlation treatment:
GGA    = -- GGA type
LEXCH =    8 internal setting for exchange type
VOSKOWN=    0 Vosko Wilk Nusair interpolation
LHFCALC =    F Hartree Fock is set to
LHFONE  =    F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution

Linear response parameters
LEPSILON=    F determine dielectric tensor
LRPA =    F only Hartree local field effects (RPA)
LNABLA  =    F use nabla operator in PAW spheres
LVEL =    F velocity operator in full k-point grid
LINTERFAST= F  fast interpolation
KINTER  =    0 interpolate to denser k-point grid
CSHIFT  =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX=  -1.0 maximum frequency
RTIME = 0.100 relaxation time in fs

Orbital magnetization related:
ORBITALMAG=    F  switch on orbital magnetization
LCHIMAG =    F  perturbation theory with respect to B field

--------------------------------------------------------------------------------------------------------

Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC =    100.0
initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =    1.0000
Hartree-type preconditioning will be used
using additional bands          9
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton  Order N= 1 SIGMA  = 0.20

--------------------------------------------------------------------------------------------------------

  energy-cutoff  :    650.00
  volume of cell :    419.18
   direct lattice vectors                reciprocal lattice vectors
   8.520000000  0.000000000  0.000000000    0.117370892  0.000000000  0.000000000
   0.000000000  4.920000000  0.000000000    0.000000000  0.203252033  0.000000000
   0.000000000  0.000000000 10.000000000    0.000000000  0.000000000  0.100000000

  length of vectors
   8.520000000  4.920000000 10.000000000    0.117370892  0.203252033  0.100000000

k-points in units of 2pi/SCALE and weight: Automatic generation
0.00000000  0.00000000  0.00000000    1.000

k-points in reciprocal lattice and weights: Automatic generation
0.00000000  0.00000000  0.00000000    1.000

position of ions in fractional coordinates (direct lattice)
0.08334983  0.24999989  0.22666667
0.33339930  0.00000000  0.22666667
0.16669965  0.99999978  0.22666667
0.41674913  0.24999989  0.22666667
0.58334983  0.24999989  0.22666667
0.83339930  0.00000000  0.22666667
0.66669965  0.99999978  0.22666667
0.91674913  0.24999989  0.22666667
0.08334983  0.74999989  0.22666667
0.33339930  0.50000000  0.22666667
0.16669965  0.49999978  0.22666667
0.41674913  0.74999989  0.22666667
0.58334983  0.74999989  0.22666667
0.83339930  0.50000000  0.22666667
0.66669965  0.49999978  0.22666667
0.91674913  0.74999989  0.22666667

position of ions in cartesian coordinates  (Angst):
0.71014052  1.22999946  2.26666667
2.84056208  0.00000000  2.26666667
1.42028104  4.91999892  2.26666667
3.55070260  1.22999946  2.26666667
4.97014052  1.22999946  2.26666667
7.10056208  0.00000000  2.26666667
5.68028104  4.91999892  2.26666667
7.81070260  1.22999946  2.26666667
0.71014052  3.68999946  2.26666667
2.84056208  2.46000000  2.26666667
1.42028104  2.45999892  2.26666667
3.55070260  3.68999946  2.26666667
4.97014052  3.68999946  2.26666667
7.10056208  2.46000000  2.26666667
5.68028104  2.45999892  2.26666667
7.81070260  3.68999946  2.26666667

--------------------------------------------------------------------------------------------------------

k-point  1 :  0.00000.00000.0000  plane waves: 15747

maximum number of plane-waves:    15747
maximum index in each direction:
IXMAX= 17 IYMAX= 10 IZMAX= 20
IXMIN=  -17 IYMIN=  -10 IZMIN=  -20

WARNING: aliasing errors must be expected set NGX to  70 to avoid them
WARNING: aliasing errors must be expected set NGY to  42 to avoid them
WARNING: aliasing errors must be expected set NGZ to  82 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings

total amount of memory used by VASP on root node 94678. kBytes
========================================================================

base    :    30000. kBytes
nonl-proj :    6424. kBytes
grid    :    47448. kBytes
one-center:       277. kBytes
wavefun :    10529. kBytes

Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 21 NGZ = 41
  (NGX  =108 NGY  = 64 NGZ  =128)
  gives a total of  30135 points

initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron    64.0000000 magnetization
keeping initial charge density in first step

--------------------------------------------------------------------------------------------------------

Maximum index for augmentation-charges       2521 (set IRDMAX)

--------------------------------------------------------------------------------------------------------

First call to EWALD:  gamma= 0.237
Maximum number of real-space cells 2x 4x 2
Maximum number of reciprocal cells 3x 2x 4

FEWALD:  cpu time 0.00: real time 0.01

----------------------------------------- Iteration 1( 1)  ---------------------------------------

POTLOK:  cpu time 0.94: real time 0.94
SETDIJ:  cpu time 0.06: real time 0.06

----------------------------------------- Iteration 1( 1)  ---------------------------------------

----------------------------------------- Iteration 1( 1)  ---------------------------------------

----------------------------------------- Iteration 1( 1)  ---------------------------------------

----------------------------------------- Iteration 1( 1)  ---------------------------------------

POTLOK:  cpu time 1.44: real time 1.44
SETDIJ:  cpu time 0.08: real time 0.08

[ Last edited by uuv2010 on 2012-5-26 at 12:10 ]

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已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

qphll

金虫 (正式写手)

应助: 18 (小学生)
金币: 2708.7
散金: 2294
红花: 8
帖子: 554
在线: 227.1小时
虫号: 89654
注册: 2005-08-29
性别: GG
专业: 碳素材料与超硬材料

(7)　bsub 的output文件

pam -g 1 mpichhydra_wrapper /home/lhuang4/vasp/bin/vasp
MPIRUN_CMD /usr/local/apps/mpich2/int101x64/1.3a2/bin/mpihydra
vasp.5.2.11 18Jan11 complex
vasp.5.2.11 18Jan11 complex
vasp.5.2.11 18Jan11 complex
vasp.5.2.11 18Jan11 complex
vasp.5.2.11 18Jan11 complex
vasp.5.2.11 18Jan11 complex
vasp.5.2.11 18Jan11 complex
vasp.5.2.11 18Jan11 complex
POSCAR found :  1 types and    16 ions
POSCAR found :  1 types and    16 ions
POSCAR found :  1 types and    16 ions
POSCAR found :  1 types and    16 ions
POSCAR found :  1 types and    16 ions
POSCAR found :  1 types and    16 ions
POSCAR found :  1 types and    16 ions
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
vasp.5.2.11 18Jan11 complex
LDA part: xc-table for Pade appr. of Perdew
vasp.5.2.11 18Jan11 complex
LDA part: xc-table for Pade appr. of Perdew
vasp.5.2.11 18Jan11 complex
POSCAR found :  1 types and    16 ions
vasp.5.2.11 18Jan11 complex
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR found :  1 types and    16 ions
POSCAR found :  1 types and    16 ions
POSCAR found :  1 types and    16 ions
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
POSCAR, INCAR and KPOINTS ok, starting setup
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
WAVECAR not read
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WAVECAR not read
WAVECAR not read
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
entering main loop
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
   N    E                   dE          d eps    ncg    rms       rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
WAVECAR not read
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
WAVECAR not read
WAVECAR not read
WAVECAR not read
WAVECAR not read
WAVECAR not read
WAVECAR not read
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
Job  mpichhydra_wrapper /usr/local/lsf/7.0/linux2.6-glibc2.3-x86_64/bin/TaskStarter -p blade27-1:52220 -c /usr/local/lsf/conf -s /usr/local/lsf/7.0/linux2.6-glibc2.3-x86_64/etc -a LINUX86 /home/lhuang4/vasp/bin/vasp

TID HOST_NAME COMMAND_LINE          STATUS          TERMINATION_TIME
===== ========== ================  =======================  ===================
00000 blade45-11 /home/lhuang4/va  Signaled (SIGSEGV)    05/24/2012 19:31:13
00001 blade45-11 /home/lhuang4/va  Exit (10)             05/24/2012 19:31:11
00002 blade39-5  /home/lhuang4/va  Signaled (SIGSEGV)    05/24/2012 19:31:15
00003 blade39-5  /home/lhuang4/va  Signaled (SIGSEGV)    05/24/2012 19:31:15
00004 blade28-14 /home/lhuang4/va  Killed by PAM (SIGKILL)  05/24/2012 19:31:15
00005 blade28-14 /home/lhuang4/va  Signaled (SIGSEGV)    05/24/2012 19:31:15
00006 blade2j3-1 /home/lhuang4/va  Killed by PAM (SIGKILL)  05/24/2012 19:31:15
00007 blade2j3-1 /home/lhuang4/va  Signaled (SIGSEGV)    05/24/2012 19:31:16
00008 blade28-3                   Undefined
00009 blade28-3                   Undefined
00010 blade32-3  /home/lhuang4/va  Killed by PAM (SIGKILL)  05/24/2012 19:31:15
00011 blade32-3  /home/lhuang4/va  Signaled (SIGSEGV)    05/24/2012 19:31:15
00012 blade27-1  /home/lhuang4/va  Signaled (SIGSEGV)    05/24/2012 19:31:15
00013 blade27-1  /home/lhuang4/va  Signaled (SIGSEGV)    05/24/2012 19:31:15

------------------------------------------------------------
Sender: LSF System
Subject: Job 984400: Exited

Job was submitted from host by user in cluster .
Job was executed on host(s) <2*blade27-1>, in queue , as user in cluster .
                        <2*blade32-3>
                        <2*blade28-3>
                        <2*blade2j3-12>
                        <2*blade28-14>
                        <2*blade39-5>
                        <2*blade45-11>
was used as the home directory.
was used as the working directory.
Started at Thu May 24 19:31:04 2012
Results reported at Thu May 24 19:32:21 2012

Your job looked like:

------------------------------------------------------------
# LSBATCH: User input
#!/bin/sh
#BSUB -n 14
#BSUB -W 1000
#BSUB -R "em64t span[ptile=2]"
#BSUB -J test
#BSUB -o o.%J
#BSUB -e e.%J

export LD_LIBRARY_PATH=/usr/local/intel/mkl91023/lib/em64t
mpiexec_hydra /home/lhuang4/vasp/bin/vasp

------------------------------------------------------------

Exited with exit code 10.

Resource usage summary:

CPU time :    34.25 sec.
Max Memory :       5 MB
Max Swap :    236 MB

Max Processes  :       5
Max Threads :       7

The output (if any) is above this job summary.

PS:

Read file for stderr output of this job.

(8) bsub的error文件

[proxy@blade28-3] launch_procs (./pm/pmiserv/pmip_cb.c:609): unable to change wdir to /gubbins_data/lhuang4/vasp/graphene/341 (No such file or directory)
[proxy@blade28-3] HYD_pmcd_pmip_control_cmd_cb (./pm/pmiserv/pmip_cb.c:891): launch_procs returned error
[proxy@blade28-3] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status
[proxy@blade28-3] main (./pm/pmiserv/pmip.c:221): demux engine error waiting for event
[mpiexec@blade27-1] connection to proxy terminated unexpectedly
forrtl: File exists
forrtl: severe (10): cannot overwrite existing file, unit 16, file /gubbins_data/lhuang4/vasp/graphene/341/DOSCAR
Image             PC             Routine          Line       Source
vasp             00000000012970CA  Unknown             Unknown  Unknown
vasp             000000000129605C  Unknown             Unknown  Unknown
vasp             0000000001240CAE  Unknown             Unknown  Unknown
vasp             00000000011FC36F  Unknown             Unknown  Unknown
vasp             00000000011FBC5C  Unknown             Unknown  Unknown
vasp             000000000120B369  Unknown             Unknown  Unknown
vasp             0000000000400A41  Unknown             Unknown  Unknown
vasp             00000000004002FE  Unknown             Unknown  Unknown
vasp             00000000012A1690  Unknown             Unknown  Unknown
vasp             00000000004001E9  Unknown             Unknown  Unknown
May 24 19:31:15 2012 18601 4 7.06 handleTSRegisterTerm(): TS reports task <0> pid <2677> on host killed or core dumped

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(6) 递交任务的script文件

#!/bin/sh
#BSUB -n 14
#BSUB -W 1000
#BSUB -R "em64t span[ptile=2]"
#BSUB -J test
#BSUB -o o.%J
#BSUB -e e.%J

export LD_LIBRARY_PATH=/usr/local/intel/mkl91023/lib/em64t
mpiexec_hydra /home/lhuang4/vasp/bin/vasp

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2楼2012-05-25 07:50:10

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