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金虫 (正式写手)

[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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1楼2012-05-25 07:48:17
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qphll

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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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qphll

金虫 (正式写手)
(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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3楼2012-05-25 07:54:22
 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)
大家能帮忙看看问题出现在哪里吗?　
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4楼2012-05-25 07:56:14
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uuv2010

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看现在的情况，貌似本来是想让多个节点并行的，而实际却每个节点分别执行了串行计算？
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qphll
5楼2012-05-25 10:08:29
 已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

贺仪

铁杆木虫 (著名写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
fzx2008: 金币+3, 谢谢指教 2012-05-25 19:50:26
qphll: 金币+10, ★有帮助, 多谢提示,　但是其实体系的架构有很多种的... 2012-05-26 12:01:21
引用回帖:
3楼: Originally posted by qphll at 2012-05-25 07:54:22
(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

两种情况造成：
1，编译时的mpi和你现在的环境变量中的不是同一个mpi，而且你的脚本中没有mpi的信息
2，运行直接没有启动mpd（对某些是需要的），如果可以找到mpd命令，那么你在脚本中运行vasp之前的前一行，加上

建议：对于集群这样的问题很常见，你要编译好一个软件后，创建脚本，把所用的环境变量写进去，以后提交的时候就不会出现这样的问题。
下面是我的脚本可供参考：
#!/bin/sh
#BSUB -n 8
#BSUB -app vasp
#BSUB -R "span[ptile=8]"
#BSUB -o %J.out
#BSUB -e %J.err
#BSUB -a intelmpi

. /hptc_cluster3/application/compiler/intel/fce/10.1.015/bin/ifortvars.sh
. /hptc_cluster3/application/compiler/intel/cce/10.1.015/bin/iccvars.sh
. /hptc_cluster3/application/compiler/intel/mkl/10.1.1.019/tools/environment/mklvarsem64t.sh
. /hptc_cluster3/application/mpi/intel/3.2/bin64/mpivars.sh

mpirun.lsf  vasp
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6楼2012-05-25 10:18:35
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qphll

金虫 (正式写手)
送鲜花一朵
引用回帖:
5楼: Originally posted by uuv2010 at 2012-05-25 10:08:29
看现在的情况，貌似本来是想让多个节点并行的，而实际却每个节点分别执行了串行计算？

多谢区长.

这确实也是我的一个疑问.　按理,　我是用了mpi来编译的,　但是显然,　OUTCAR文件的第三行说明这个还是serial version.

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

对于VASP,　如何判断计算是并行还是串行的?
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7楼2012-05-25 10:38:34
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qphll

金虫 (正式写手)
引用回帖:
6楼: Originally posted by 贺仪 at 2012-05-25 10:18:35
两种情况造成：
1，编译时的mpi和你现在的环境变量中的不是同一个mpi，而且你的脚本中没有mpi的信息
2，运行直接没有启动mpd（对某些是需要的），如果可以找到mpd命令，那么你在脚本中运行vasp之前的前一行，加上

脚本应该不是问题,　我是用Intel64 hydra mpich来编译的, 每次登陆时会将环境变量加载了.　而且用同样的可执行程序和脚本,　另外的一个测试任务(不同体系)在计算中.　当然,　那个任务的计算速度和串行相比,　没有任何的提高.　我想肯定是编译的过程中有些问题的.　我待会将makefile贴出来.

对于这个graphene,　如果我将体系做小,　一个cell两个C原子,　那计算是可以进行完整的.　

所以我的怀疑是:

(１)　编译有问题,　至少在并行那一块有些问题;
(２) 计算文件, INCAR或者KPOINTS可能有些问题? 不管怎样, 48个C原子, 应该是可以处理的体系. 谁能帮着确认一下这点?
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8楼2012-05-25 10:49:56
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qphll

金虫 (正式写手)
这是我使用的Makefile.

如果大家成功编译了并行版本, 能分享一下你们的makefile吗?



.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron
# bases systems
# we recommend this makefile for both Intel as well as AMD systems
# for AMD based systems appropriate BLAS and fftw libraries are
# however mandatory (whereas they are optional for Intel platforms)
#
# The makefile was tested only under Linux on Intel and AMD platforms
# the following compiler versions have been tested:
#  - ifc.7.1  works stable somewhat slow but reliably
#  - ifc.8.1  fails to compile the code properly
#  - ifc.9.1  recommended (both for 32 and 64 bit)
#  - ifc.10.1 partially recommended (both for 32 and 64 bit)
#             tested build 20080312 Package ID: l_fc_p_10.1.015
#             the gamma only mpi version can not be compiles
#             using ifc.10.1
#
# it might be required to change some of library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL*** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# BLAS must be installed on the machine
# there are several options:
# 1) very slow but works:
#   retrieve the lapackage from ftp.netlib.org
#   and compile the blas routines (BLAS/SRC directory)
#   please use g77 or f77 for the compilation. When I tried to
#   use pgf77 or pgf90 for BLAS, VASP hang up when calling
#   ZHEEV  (however this was with lapack 1.1 now I use lapack 2.0)
# 2) more desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)
#     http://developer.intel.com/software/products/mkl/
#   this is really excellent, if you use Intel CPU's
#
# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,
#     around 30 GFlops on Quad core)
#   Kazushige Goto's BLAS
#   http://www.cs.utexas.edu/users/kgoto/signup_first.html
#   http://www.tacc.utexas.edu/resources/software/
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f90
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
# fortran linker
FCL=$(FC)


#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
#  CPP_   =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
#  CPP_   =  /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
#  SUSE X.X, maybe some Red Hat distributions:

CPP_ =  ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)

#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf             charge density   reduced in X direction
# wNGXhalf            gamma point only reduced in X direction
# avoidalloc          avoid ALLOCATE if possible
# PGF90               work around some for some PGF90 / IFC bugs
# CACHE_SIZE          1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
# RPROMU_DGEMV        use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV        use DGEMV instead of DGEMM in RACC (depends on used BLAS)
# tbdyn                 MD package of Tomas  Bucko
#-----------------------------------------------------------------------

CPP     = $(CPP_)  -DHOST=\"LinuxIFC\" \
          -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \
#          -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# general fortran flags  (there must a trailing blank on this line)
# byterecl is strictly required for ifc, since otherwise
# the WAVECAR file becomes huge
#-----------------------------------------------------------------------

FFLAGS =  -FR -lowercase -assume byterecl  -static

#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# -axK  SSE1 optimization,  but also generate code executable on all mach.
#       xK improves performance somewhat on XP, and a is required in order
#       to run the code on older Athlons as well
# -xW   SSE2 optimization
# -axW  SSE2 optimization,  but also generate code executable on all mach.
# -tpp6 P3 optimization
# -tpp7 P4 optimization
#-----------------------------------------------------------------------

# ifc.9.1, ifc.10.1 recommended
OFLAG=-axW -O2 -ip -ftz

OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG  = -FR -O0
INLINE = $(OFLAG)

#-----------------------------------------------------------------------
# the following lines specify the position of BLAS  and LAPACK
# VASP works fastest with the libgoto library
# so that's what we recommend
#-----------------------------------------------------------------------

# mkl.10.0
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
BLAS=-L/usr/local/intel/mkl91023/lib/em64t -lmkl_em64t  -lguide

# even faster for VASP Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
#BLAS=  /opt/libs/libgoto/libgoto.so

# LAPACK, simplest use vasp.5.lib/lapack_double
LAPACK= -lmkl_lapack -lmkl_solver
#LAPACK= ../vasp.5.lib/lapack_double.o

# use the mkl Intel lapack
#LAPACK= -lmkl_lapack

#-----------------------------------------------------------------------

LIB  = -L../vasp.5.lib -ldmy \
     ../vasp.5.lib/linpack_double.o $(LAPACK) \
     $(BLAS)

# options for linking, nothing is required (usually)
LINK    =

#-----------------------------------------------------------------------
# fft libraries:
# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------

#FFT3D   = fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D   = fftw3d.o fft3dlib.o   /opt/libs/fftw-3.1.2/lib/libfftw3.a
FFT3D   = fftw3d.o fft3dlib.o  /usr/local/apps/fftw/MPI-intel64-91/3.2.2/lib/libfftw3.a


#=======================================================================
# MPI section, uncomment the following lines until
#    general  rules and compile lines
# presently we recommend OPENMPI, since it seems to offer better
# performance than lam or mpich
#
# !!! Please do not send me any queries on how to install MPI, I will
# certainly not answer them !!!!
#=======================================================================
#-----------------------------------------------------------------------
# fortran linker for mpi
#-----------------------------------------------------------------------

#FC=mpif77
#FCL=$(FC)
FC = mpif77

#-----------------------------------------------------------------------
# additional options for CPP in parallel version (see also above):
# NGZhalf               charge density   reduced in Z direction
# wNGZhalf              gamma point only reduced in Z direction
# scaLAPACK             use scaLAPACK (usually slower on 100 Mbit Net)
# avoidalloc          avoid ALLOCATE if possible
# PGF90               work around some for some PGF90 / IFC bugs
# CACHE_SIZE          1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
# RPROMU_DGEMV        use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV        use DGEMV instead of DGEMM in RACC (depends on used BLAS)
# tbdyn                 MD package of Tomas  Bucko
#-----------------------------------------------------------------------

#-----------------------------------------------------------------------

#CPP    = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
#     -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \
#     -DMPI_BLOCK=8000
##    -DRPROMU_DGEMV  -DRACCMU_DGEMV

#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply leave that section commented out
#-----------------------------------------------------------------------

#BLACS=$(HOME)/archives/SCALAPACK/BLACS/
#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK

#SCA= $(SCA_)/libscalapack.a  \
# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

SCA=

#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------

#LIB     = -L../vasp.5.lib -ldmy  \
#      ../vasp.5.lib/linpack_double.o $(LAPACK) \
#      $(SCA) $(BLAS)

# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D   = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D   = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o  /opt/libs/fftw-3.1.2/lib/libfftw3.a

#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
BASIC=   symmetry.o symlib.o   lattlib.o  random.o   


SOURCE=  base.o     mpi.o      smart_allocate.o      xml.o  \
         constant.o jacobi.o   main_mpi.o  scala.o   \
         asa.o      lattice.o  poscar.o   ini.o       xclib.o     xclib_grad.o \
         radial.o   pseudo.o   mgrid.o    gridq.o     ebs.o  \
         mkpoints.o wave.o     wave_mpi.o  wave_high.o  \
         $(BASIC)   nonl.o     nonlr.o    nonl_high.o dfast.o    choleski2.o \
         mix.o      hamil.o    xcgrad.o   xcspin.o    potex1.o   potex2.o  \
         constrmag.o cl_shift.o relativistic.o LDApU.o \
         paw_base.o metagga.o  egrad.o    pawsym.o   pawfock.o  pawlhf.o   rhfatm.o  paw.o   \
         mkpoints_full.o       charge.o   Lebedev-Laikov.o  stockholder.o dipol.o    pot.o \
         dos.o      elf.o      tet.o      tetweight.o hamil_rot.o \
         steep.o    chain.o    dyna.o     sphpro.o    us.o  core_rel.o \
         aedens.o   wavpre.o   wavpre_noio.o broyden.o \
         dynbr.o    rmm-diis.o reader.o   writer.o   tutor.o xml_writer.o \
         brent.o    stufak.o   fileio.o   opergrid.o stepver.o  \
         chgloc.o   fast_aug.o fock.o     mkpoints_change.o sym_grad.o \
         mymath.o   optengines.o internals.o hessian.o gadget.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
         hamil_high.o nmr.o    force.o \
         pead.o     mlwf.o     subrot.o   subrot_scf.o pwlhf.o  gw_model.o optreal.o   davidson.o  david_inner.o \
         electron.o rot.o  electron_all.o shm.o    pardens.o  paircorrection.o \
         optics.o   constr_cell_relax.o   stm.o    finite_diff.o elpol.o    \
         hamil_lr.o rmm-diis_lr.o  subrot_cluster.o subrot_lr.o \
         lr_helper.o hamil_lrf.o   elinear_response.o ilinear_response.o \
         linear_optics.o linear_response.o   \
         setlocalpp.o  wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
         ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
         ump2.o bse.o acfdt.o chi.o sydmat.o

vasp: $(SOURCE) $(FFT3D) $(INC) main.o
        rm -f vasp
        $(FCL) -o  vasp -static main.o  $(SOURCE)   $(FFT3D) $(LIB) $(LINK)
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
        $(FCL) -o makeparam  $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
        $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
        $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
        $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
        $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:       
        -rm -f *.g *.f *.o *.L *.mod ; touch *.F

main.o: main$(SUFFIX)
        $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c main$(SUFFIX)
xcgrad.o: xcgrad$(SUFFIX)
        $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcgrad$(SUFFIX)
xcspin.o: xcspin$(SUFFIX)
        $(FC) $(FFLAGS) $(INLINE)  $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)
        $(FC) $(FFLAGS)$(DEBUG)  $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F
#
# MIND: I do not have a full dependency list for the include
# and MODULES: here are only the minimal basic dependencies
# if one strucuture is changed then touch_dep must be called
# with the corresponding name of the structure
#
base.o: base.inc base.F
mgrid.o: mgrid.inc mgrid.F
constant.o: constant.inc constant.F
lattice.o: lattice.inc lattice.F
setex.o: setexm.inc setex.F
pseudo.o: pseudo.inc pseudo.F
poscar.o: poscar.inc poscar.F
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: wave.F
nonl.o: nonl.inc nonl.F
nonlr.o: nonlr.inc nonlr.F

$(OBJ_HIGH):
        $(CPP)
        $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
$(OBJ_NOOPT):
        $(CPP)
        $(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F
        $(CPP)
        $(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:
        $(CPP)
        $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
.F$(SUFFIX):
        $(CPP)
$(SUFFIX).o:
        $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

# special rules
#-----------------------------------------------------------------------
# these special rules are cummulative (that is once failed
#   in one compiler version, stays in the list forever)
# -tpp5|6|7 P, PII-PIII, PIV
# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)
# all other options do no affect the code performance since -O1 is used

fft3dlib.o : fft3dlib.F
        $(CPP)
        $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

fft3dfurth.o : fft3dfurth.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

fftw3d.o : fftw3d.F
        $(CPP)
        $(FC) -FR -I/usr/local/apps/fftw/MPI-intel64-91/3.2.2/include -lowercase -O1 -c $*$(SUFFIX)

wave_high.o : wave_high.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

radial.o : radial.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symlib.o : symlib.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

symmetry.o : symmetry.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave_mpi.o : wave_mpi.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

wave.o : wave.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

dynbr.o : dynbr.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

asa.o : asa.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

broyden.o : broyden.F
        $(CPP)
        $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

us.o : us.F
        $(CPP)
        $(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

LDApU.o : LDApU.F
        $(CPP)
        $(FC) -FR -lowercase -O2 -c $*$(SUFFIX)
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  • 附件 1 : Makefile
    • 2012-05-25 10:52:59, 14.53 K
Life, Love, Laugh.
9楼2012-05-25 10:54:21
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贺仪

铁杆木虫 (著名写手)

【答案】应助回帖

★ ★ ★ ★ ★ ★ ★
liliangfang: 金币+2, 谢谢指教 2012-05-25 19:29:38
qphll: 金币+5, 你的解释不对.　但是多谢.　 2012-05-26 12:02:19
引用回帖:
9楼: Originally posted by qphll at 2012-05-25 10:54:21
这是我使用的Makefile.

如果大家成功编译了并行版本, 能分享一下你们的makefile吗?



.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefi ...

你是串行的，并行的你没有编译！
另外这里还有错误：
forrtl: severe (10): cannot overwrite existing file, unit 16, file /gubbins_data/lhuang4/vasp/graphene/341/DOSCAR
你先删除试试吧，

现在错误的原因基本出来了，你没有并行编译，是多个核分别运行vasp，在你只有几个原子的时候，很快就会算完，此时DOSCAR的写入不会有问题。但是当你的体系比较大的时候，其中一个核运行的时候占用了文件DOSCAR，此时另外一个核又要使用‘replace’状态来产生新的DOSCAR，很明显，占用的DOSCAR是不会被替换掉的，因此导致错误的产生。

你还是先学学怎么编译并行的软件把，至少vasp论坛里面是有的
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嘟啦啦嘟啦啦嘟
10楼2012-05-25 19:01:46
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