| 查看: 957 | 回复: 1 | ||
[求助]
运行错误 求指导
|
|
----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection operators | | So try LREAL= Auto in the INCAR file. | | Mind: If you want to do a very accurate calculations keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 2 ) reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.913154921029E+03 0.91315E+03 -0.53707E+04 920 0.121E+03 DAV: 2 -0.122666294098E+03 -0.10358E+04 -0.99944E+03 1260 0.247E+02 DAV: 3 -0.283438413187E+03 -0.16077E+03 -0.15936E+03 1160 0.955E+01 DAV: 4 -0.292139206351E+03 -0.87008E+01 -0.86763E+01 1240 0.250E+01 DAV: 5 -0.292459875159E+03 -0.32067E+00 -0.32039E+00 1312 0.429E+00 0.335E+01 DAV: 6 -0.245699202624E+03 0.46761E+02 -0.18690E+02 1040 0.308E+01 0.948E+00 DAV: 7 -0.244828913868E+03 0.87029E+00 -0.11612E+01 1192 0.831E+00 0.573E+00 DAV: 8 -0.243949211399E+03 0.87970E+00 -0.25897E+00 1120 0.457E+00 0.133E+00 DAV: 9 -0.243877787624E+03 0.71424E-01 -0.35751E-01 1128 0.184E+00 0.803E-01 DAV: 10 -0.243869871045E+03 0.79166E-02 -0.19798E-01 1128 0.120E+00 0.442E-01 DAV: 11 -0.243872771551E+03 -0.29005E-02 -0.30800E-02 1056 0.571E-01 0.254E-01 DAV: 12 -0.243884975438E+03 -0.12204E-01 -0.25635E-02 992 0.391E-01 0.142E-01 DAV: 13 -0.243892019845E+03 -0.70444E-02 -0.43720E-03 1016 0.217E-01 0.730E-02 DAV: 14 -0.243895980226E+03 -0.39604E-02 -0.19591E-03 1008 0.143E-01 0.428E-02 DAV: 15 -0.243897195718E+03 -0.12155E-02 -0.39772E-04 1056 0.767E-02 0.193E-02 DAV: 16 -0.243897771309E+03 -0.57559E-03 -0.14071E-04 1032 0.472E-02 0.115E-02 DAV: 17 -0.243897932797E+03 -0.16149E-03 -0.20979E-05 1064 0.257E-02 0.715E-03 DAV: 18 -0.243897990779E+03 -0.57982E-04 -0.24712E-05 1088 0.181E-02 0.552E-03 DAV: 19 -0.243897991261E+03 -0.48170E-06 0.98824E-06 1168 0.982E-03 1 F= -.24389799E+03 E0= -.24389799E+03 d E =-.243898E+03 BRION: g(F)= 0.250E-04 g(S)= 0.258E-03 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.243898018990E+03 -0.28211E-04 -0.68796E-03 1040 0.283E-01 0.489E-02 DAV: 2 -0.243897965135E+03 0.53855E-04 -0.25164E-04 1040 0.484E-02 0.290E-02 DAV: 3 -0.243897926713E+03 0.38422E-04 -0.10206E-04 1128 0.326E-02 0.745E-03 DAV: 4 -0.243897925773E+03 0.93941E-06 -0.25801E-05 1096 0.150E-02 0.509E-03 DAV: 5 -0.243897923785E+03 0.19882E-05 -0.73552E-06 1008 0.698E-03 0.174E-03 DAV: 6 -0.243897923936E+03 -0.15067E-06 -0.39321E-06 600 0.363E-03 2 F= -.24389792E+03 E0= -.24389792E+03 d E =0.673250E-04 BRION: g(F)= 0.751E-04 g(S)= 0.577E-03 retain N= 1 mean eig= 0.47 eig: 0.468 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.243898071955E+03 -0.14817E-03 -0.43066E-03 992 0.219E-01 0.377E-02 DAV: 2 -0.243898050399E+03 0.21556E-04 -0.16981E-04 1056 0.395E-02 0.225E-02 DAV: 3 -0.243898038748E+03 0.11651E-04 -0.54864E-05 1064 0.221E-02 0.458E-03 DAV: 4 -0.243898038759E+03 -0.10592E-07 -0.91914E-06 1064 0.850E-03 3 F= -.24389804E+03 E0= -.24389804E+03 d E =-.114823E-03 BRION: g(F)= 0.778E-04 g(S)= 0.498E-04 retain N= 2 mean eig= 6.16 eig: 0.453 11.861 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.243898064768E+03 -0.26020E-04 -0.86760E-04 960 0.969E-02 0.108E-02 DAV: 2 -0.243898062080E+03 0.26881E-05 -0.30129E-05 1080 0.171E-02 0.776E-03 DAV: 3 -0.243898058602E+03 0.34782E-05 -0.73652E-06 1040 0.104E-02 0.156E-03 DAV: 4 -0.243898058659E+03 -0.56798E-07 0.80215E-07 664 0.415E-03 4 F= -.24389806E+03 E0= -.24389806E+03 d E =-.199002E-04 BRION: g(F)= 0.806E-05 g(S)= 0.424E-05 retain N= 2 mean eig= 0.37 eig: 0.369 0.369 reached required accuracy - stopping structural energy minimisation writing wavefunctions [djf-To-be-filled-by-O-E-M:17964] [[44100,1],0]-[[44100,0],0] mca_oob_tcp_msg_recv: readv failed: Connection timed out (110) [djf-To-be-filled-by-O-E-M:17964] [[44100,1],0] routed:binomial: Connection to lifeline [[44100,0],0] lost [djf-To-be-filled-by-O-E-M:17966] [[44100,1],2]-[[44100,0],0] mca_oob_tcp_msg_recv: readv failed: Connection timed out (110) [djf-To-be-filled-by-O-E-M:17966] [[44100,1],2] routed:binomial: Connection to lifeline [[44100,0],0] lost [djf-To-be-filled-by-O-E-M:17967] [[44100,1],3]-[[44100,0],0] mca_oob_tcp_msg_recv: readv failed: Connection timed out (110) [djf-To-be-filled-by-O-E-M:17967] [[44100,1],3] routed:binomial: Connection to lifeline [[44100,0],0] lost forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source libc.so.6 00002B34EAC38343 Unknown Unknown Unknown libmpi.so.1 00002B34E9D6A8F1 Unknown Unknown Unknown libmpi.so.1 00002B34E9D6C9B4 Unknown Unknown Unknown libmpi.so.1 00002B34E9D91001 Unknown Unknown Unknown mca_grpcomm_bad.s 00002B34ED8E7495 Unknown Unknown Unknown libmpi.so.1 00002B34E9CDFBEB Unknown Unknown Unknown libmpi_f77.so.1 00002B34E9A6FD69 Unknown Unknown Unknown vaspmpi 0000000000475D31 Unknown Unknown Unknown vaspmpi 000000000046E1AF Unknown Unknown Unknown vaspmpi 000000000042A2FC Unknown Unknown Unknown libc.so.6 00002B34EAB6576D Unknown Unknown Unknown vaspmpi 000000000042A1F9 Unknown Unknown Unknown -------------------------------------------------------------------------- mpirun has exited due to process rank 2 with PID 17966 on node djf-To-be-filled-by-O-E-M exiting improperly. There are two reasons this could occur: 1. this process did not call "init" before exiting, but others in the job did. This can cause a job to hang indefinitely while it waits for all processes to call "init". By rule, if one process calls "init", then ALL processes must call "init" prior to termination. 2. this process called "init", but exited without calling "finalize". By rule, all processes that call "init" MUST call "finalize" prior to exiting or it will be considered an "abnormal termination" This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). |
回复此楼» 猜你喜欢
265求调剂
已经有20人回复
-
271分求调剂学校
已经有11人回复
-
320分人工智能调剂
已经有6人回复
-
求调剂，一志愿南京航空航天大学 ，080500材料科学与工程学硕
已经有8人回复
-
280求调剂
已经有19人回复
-
求材料调剂，一志愿郑州大学289分
已经有15人回复
-
26考研调剂0710 0860
已经有6人回复
-
282求调剂
已经有22人回复
-
283求调剂
已经有5人回复
-
265求调剂
已经有21人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 这个错误警告怎么回事啊？不能运行了
已经有5人回复
- 【求助】VASP运行出错
已经有2人回复
- 用oniom方法优化六肽的二聚体，结果报错 求指导
已经有6人回复
- in文件运行失败（lost atoms）求助！！
已经有11人回复
- Fluent中UDF的编译问题
已经有25人回复
- 高斯运行错误的原因？out文件在下方，请大家指点一下！
已经有12人回复
- 求牛人解决运行报错问题
已经有18人回复
- c++中dsw文件能正常运行,cpp编译后不能正常运行是为什么
已经有7人回复
- linux终端运行程序出错，求大神帮忙
已经有6人回复
- 急求fortran运行错误原因，在线等
已经有7人回复
- Perl 生物信息学编程求助，运行出现问题，烦请帮忙查找一下错误，谢谢！
已经有3人回复
- gromacs运行出错，求方案，谢谢！！！
已经有6人回复
- linux下运行python报错，不知原因
已经有12人回复
- 求助matlab-simulink运行时报错问题
已经有3人回复
- 【求助成功】vasp测试K点收敛性的脚本问题
已经有20人回复
- 【求助】运行linsence有问题。如何装我的MS5.5 ？？
已经有6人回复
- 【求助】此程序没有错误，怎么运行不出来？
已经有6人回复
- 【求助】gaussian运行出现l103错误
已经有8人回复
- 【求助】程序运行后出现的错误 access violation
已经有15人回复
2楼2014-01-12 14:09:09
