|
麻烦侯博士在帮我看看错误:
(1)当我的INCAR文件设置如下时
SYSTEM=supgra
ENCUT=450
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.2
PREC=A
LREAL=Auto
#ROPT=0.01
NELM=100
EDIFF=1E-6
NGX=82
NGY=82
NGZ=168
ALGO=Fast
NSIM=4
NELMIN=4
LCHARG=.T.
LWAVE=.T.
LVTOT=.T.
出现如下的错误:
[root@localhost scf]# mpirun -np 2 vaspmpi
running on 2 nodes
distr: one band on 1 nodes, 2 groups
vasp.5.2.2 15Apr09 complex
POSCAR found : 1 types and 32 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.110389398242E+04 0.11039E+04 -0.43711E+04 3144 0.102E+03
DAV: 2 -0.766198889243E+02 -0.11805E+04 -0.11124E+04 3880 0.253E+02
DAV: 3 -0.307061403010E+03 -0.23044E+03 -0.22935E+03 3244 0.121E+02
DAV: 4 -0.315735131859E+03 -0.86737E+01 -0.86179E+01 3206 0.303E+01
DAV: 5 -0.315974518314E+03 -0.23939E+00 -0.23892E+00 3492 0.437E+00 0.221E+01
RMM: 6 -0.301405018937E+03 0.14569E+02 -0.13986E+01 2840 0.105E+01 0.119E+01
RMM: 7 -0.295829935495E+03 0.55751E+01 -0.20335E+01 2869 0.124E+01 0.203E+00
RMM: 8 -0.295720697599E+03 0.10924E+00 -0.45121E-01 3065 0.201E+00 0.349E-01
RMM: 9 -0.295679885358E+03 0.40812E-01 -0.98119E-02 3025 0.732E-01 0.253E-01
RMM: 10 -0.295654536438E+03 0.25349E-01 -0.39151E-02 2877 0.451E-01 0.106E-01
RMM: 11 -0.295645902466E+03 0.86340E-02 -0.14646E-02 2820 0.259E-01 0.624E-02
RMM: 12 -0.295665102904E+03 -0.19200E-01 -0.58083E-03 2781 0.264E-01 0.313E-02
RMM: 13 -0.295678346932E+03 -0.13244E-01 -0.11143E-02 2790 0.229E-01 0.150E-02
RMM: 14 -0.295678345859E+03 0.10727E-05 -0.62945E-04 2959 0.520E-02 0.761E-03
RMM: 15 -0.295679034538E+03 -0.68868E-03 -0.12132E-04 2391 0.219E-02 0.536E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 30
RMM: 16 -0.295679151232E+03 -0.11669E-03 -0.21327E-05 3040 0.119E-02 0.410E-03
RMM: 17 -0.295679299190E+03 -0.14796E-03 -0.14690E-05 2186 0.896E-03 0.150E-03
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 23
RMM: 18 -0.295679361441E+03 -0.62251E-04 0.49969E-07 2046 0.325E-03 0.114E-03
RMM: 19 -0.295679390260E+03 -0.28819E-04 -0.11044E-06 2028 0.328E-03 0.317E-04
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 31
RMM: 20 -0.295853578673E+03 -0.17419E+00 0.64789E-01 1437 0.526E-02 0.168E-02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 22
RMM: 21 -0.295581507515E+03 0.27207E+00 -0.86407E-07 1781 0.344E-03 0.348E-03
RMM: 22 -0.295581507940E+03 -0.42540E-06 -0.77622E-07 1652 0.391E-03
[3]+ Stopped mpirun -np 2 vaspmpi
You have mail in /var/spool/mail/root
(2)当我的INCAR设置如下时:
SYSTEM=supgra
ENCUT=450
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.2
PREC=A
LREAL=Auto
#ROPT=0.01
NELM=100
EDIFF=1E-6
NGX=82
NGY=82
NGZ=168
#ALGO=Fast
#IALGO=38
NSIM=4
NELMIN=4
LCHARG=.T.
LWAVE=.T.
LVTOT=.T.
出现如下错误:
[root@localhost scf]# mpirun -np 2 vaspmpi
running on 2 nodes
distr: one band on 1 nodes, 2 groups
vasp.5.2.2 15Apr09 complex
POSCAR found : 1 types and 32 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.110389398242E+04 0.11039E+04 -0.43711E+04 3144 0.102E+03
DAV: 2 -0.766198889243E+02 -0.11805E+04 -0.11124E+04 3880 0.253E+02
DAV: 3 -0.307061403010E+03 -0.23044E+03 -0.22935E+03 3244 0.121E+02
DAV: 4 -0.315735131859E+03 -0.86737E+01 -0.86179E+01 3206 0.303E+01
DAV: 5 -0.315974518314E+03 -0.23939E+00 -0.23892E+00 3492 0.437E+00 0.221E+01
rank 0 in job 5 localhost.localdomain_38957 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
就做了一些这么简单的改动,老是会出问题的,希望侯博士能帮忙解决,不胜感激! |
|