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171713294

木虫 (正式写手)

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[交流] vasp计算团簇

我计算的是Mn5团簇，下面是incar文件  计算时提示设置有误，麻烦你们看看

SYSTEM =  Mn
Startparameter for this Run:
ISTART =    0 job : 0-new  1-cont  2-samecut
ttISPIN  =    2 spin polarized calculation?
MAGMOM = 0 0 4 0 0 4 0 0 4 0 0 4 0 0 4
SAXIS = 0 0 1
LSORBIT  = .TRUE.
ICHARG = 2
ENCUT = 350
ttLORBIT  = 12
RWIGS  = 1.323
NPAR=1
NGX = 126
NGY = 126
NGZ = 34

Electronic Relaxation 1
ttNELM = 100;
EDIFF  = 1E-04  stopping-criterion for ELM
EDIFFG = -0.02

Ionic Relaxation
NSW =    50 number of steps for IOM
IBRION =    1 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF =    2 stress and relaxation

DOS related values:
ISMEAR = 1 ; SIGMA  = 0.01 broadening in eV -4-tet -1-fermi 0-gaus
Electronic Relaxation 2
ttIALGO  =    48 algorithm
tt ALGO = FAST

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1楼2012-04-17 23:24:25

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引用回帖:

6楼: Originally posted by chenweiguang at 2012-04-18 07:31:46:
你要把错误输出给发过来

running on 4 nodes
distr:  one band on 4 nodes, 1 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  0 types and 0 ions
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000B77C07  Unknown             Unknown  Unknown
vasp             0000000000B71E10  Unknown             Unknown  Unknown
vasp             0000000000B22387  Unknown             Unknown  Unknown
vasp             0000000000AEEAA1  Unknown             Unknown  Unknown
vasp             00000000007148AC  Unknown             Unknown  Unknown
vasp             000000000042D21F  Unknown             Unknown  Unknown
vasp             000000000042A99C  Unknown             Unknown  Unknown
libc.so.6       0000003C7CC1D994  Unknown             Unknown  Unknown
vasp             000000000042A8A9  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000B77C07  Unknown             Unknown  Unknown
vasp             0000000000B71E10  Unknown             Unknown  Unknown
vasp             0000000000B22387  Unknown             Unknown  Unknown
vasp             0000000000AEEAA1  Unknown             Unknown  Unknown
vasp             00000000007148AC  Unknown             Unknown  Unknown
vasp             000000000042D21F  Unknown             Unknown  Unknown
vasp             000000000042A99C  Unknown             Unknown  Unknown
libc.so.6       0000003C7CC1D994  Unknown             Unknown  Unknown
vasp             000000000042A8A9  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000B77C07  Unknown             Unknown  Unknown
vasp             0000000000B71E10  Unknown             Unknown  Unknown
vasp             0000000000B22387  Unknown             Unknown  Unknown
vasp             0000000000AEEAA1  Unknown             Unknown  Unknown
vasp             00000000007148AC  Unknown             Unknown  Unknown
vasp             000000000042D21F  Unknown             Unknown  Unknown
vasp             000000000042A99C  Unknown             Unknown  Unknown
libc.so.6       0000003C7CC1D994  Unknown             Unknown  Unknown
vasp             000000000042A8A9  Unknown             Unknown  Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp             0000000000B77C07  Unknown             Unknown  Unknown
vasp             0000000000B71E10  Unknown             Unknown  Unknown
vasp             0000000000B22387  Unknown             Unknown  Unknown
vasp             0000000000AEEAA1  Unknown             Unknown  Unknown
vasp             00000000007148AC  Unknown             Unknown  Unknown
vasp             000000000042D21F  Unknown             Unknown  Unknown
vasp             000000000042A99C  Unknown             Unknown  Unknown
libc.so.6       0000003C7CC1D994  Unknown             Unknown  Unknown
vasp             000000000042A8A9  Unknown             Unknown  Unknown
--------------------------------------------------------------------------
mpirun has exited due to process rank 2 with PID 4285 on
node localhost.localdomain exiting without calling "finalize". This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
计算时的提示是这样的麻烦给我解决下