| 查看: 2262 | 回复: 3 | ||
lsh1986914新虫 (小有名气)
|
[求助]
vasp计算在进行静态计算时，出错。
|
|
本人在用计算机单机计算静态的时候，发现了一个奇怪的错误。恳请哪位高手能够指点一下。 scf计算时INCAR文件中设置了电子局域函数ELEF=.T. 和电荷密度LCHARG=.T. 和 LWAVE=.T. LVTOT=.T. 输入命令运行，然后一直算到收敛，最后一次总能也进行了计算。然后就突然出错了。最后发现文件ELECAR中没有数据，而CHGCAR中数据完好。重复试了很多遍，结果都一样，然后在网上查了一下，说是要在运行之前加上ulimit -s unlimited 这个命令，试了一下，发现那样的问题依然存在，只不过ELECAR中确实有了数据，但是画出的图形明显不对，因为我用在学校集群上计算的正确结果比较了一下，发现里面的数据与集群上算的对不上。 现在确实是不知道该怎么办了，哪位高手知道？ 错误如下： distr: one band on 1 nodes, 4 groups vasp.5.2.2 15Apr09 complex POSCAR found : 1 types and 8 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 0.227428344546E+03 0.22743E+03 -0.10903E+04 864 0.866E+02 DAV: 2 -0.421720498054E+02 -0.26960E+03 -0.25243E+03 1256 0.211E+02 DAV: 3 -0.779240547668E+02 -0.35752E+02 -0.35494E+02 904 0.881E+01 DAV: 4 -0.789593115069E+02 -0.10353E+01 -0.10275E+01 976 0.187E+01 DAV: 5 -0.789970897650E+02 -0.37778E-01 -0.37680E-01 1072 0.331E+00 0.111E+01 DAV: 6 -0.753563317049E+02 0.36408E+01 -0.34296E+00 904 0.904E+00 0.586E+00 DAV: 7 -0.739653410792E+02 0.13910E+01 -0.41369E+00 1024 0.977E+00 0.103E+00 DAV: 8 -0.739362657268E+02 0.29075E-01 -0.99217E-02 1040 0.154E+00 0.160E-01 DAV: 9 -0.739273912855E+02 0.88744E-02 -0.68565E-03 896 0.372E-01 0.123E-01 DAV: 10 -0.739156206126E+02 0.11771E-01 -0.13914E-02 840 0.391E-01 0.695E-02 DAV: 11 -0.739147614279E+02 0.85918E-03 -0.55427E-03 808 0.329E-01 0.723E-02 DAV: 12 -0.739181538854E+02 -0.33925E-02 -0.21520E-03 768 0.259E-01 0.588E-02 DAV: 13 -0.739209887647E+02 -0.28349E-02 -0.16693E-03 720 0.206E-01 0.132E-02 DAV: 14 -0.739213629093E+02 -0.37414E-03 -0.23870E-04 688 0.733E-02 0.135E-02 DAV: 15 -0.739215243979E+02 -0.16149E-03 -0.25013E-05 536 0.267E-02 0.255E-03 DAV: 16 -0.739215730369E+02 -0.48639E-04 -0.83250E-06 536 0.126E-02 1 F= -.73921573E+02 E0= -.73921530E+02 d E =-.869050E-04 writing wavefunctions [localhost:13296] *** Process received signal *** [localhost:13296] Signal: Segmentation fault (11) [localhost:13296] Signal code: (128) [localhost:13296] Failing at address: (nil) [localhost:13296] [ 0] /lib64/tls/libpthread.so.0 [0x33ab50c5b0] [localhost:13296] [ 1] /opt/openmpi/lib/libopen-pal.so.0(_int_malloc+0x4b5) [0x2a97d8f085] [localhost:13296] [ 2] /opt/openmpi/lib/libopen-pal.so.0(malloc+0x83) [0x2a97d901d3] [localhost:13296] [ 3] /opt/openmpi/lib/openmpi/mca_coll_tuned.so(ompi_coll_tuned_allreduce_intra_ring+0x107) [0x2a9ba504b7] [localhost:13296] [ 4] /opt/openmpi/lib/openmpi/mca_coll_tuned.so(ompi_coll_tuned_allreduce_intra_dec_fixed+0x20) [0x2a9ba4e490] [localhost:13296] [ 5] /opt/openmpi/lib/libmpi.so.0(PMPI_Allreduce+0x175) [0x2a97abf695] [localhost:13296] [ 6] /opt/openmpi/lib/libmpi_f77.so.0(pmpi_allreduce+0xe9) [0x2a979666d9] [localhost:13296] [ 7] vaspmpi(m_sum_d_+0xed) [0x47af7d] [localhost:13296] [ 8] vaspmpi(mrg_grid_rl_plane_+0x319) [0x5022c9] [localhost:13296] [ 9] vaspmpi(fileio_mp_outchg_+0x73e) [0x785dae] [localhost:13296] [10] vaspmpi(MAIN__+0x3c02c) [0x46bd7c] [localhost:13296] [11] vaspmpi(main+0x3c) [0x42fd3c] [localhost:13296] [12] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x33aac1c3fb] [localhost:13296] [13] vaspmpi [0x42fc6a] [localhost:13296] *** End of error message *** forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source libpthread.so.0 00000033AB50C5B0 Unknown Unknown Unknown mca_btl_sm.so 0000002A9B52AA6E Unknown Unknown Unknown mca_bml_r2.so 0000002A9B1F4252 Unknown Unknown Unknown libopen-pal.so.0 0000002A97D72A3A Unknown Unknown Unknown mca_pml_ob1.so 0000002A9B0E80EA Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA505B8 Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA4E490 Unknown Unknown Unknown libmpi.so.0 0000002A97ABF695 Unknown Unknown Unknown libmpi_f77.so.0 0000002A979666D9 Unknown Unknown Unknown vaspmpi 000000000047AF7D Unknown Unknown Unknown vaspmpi 00000000005022C9 Unknown Unknown Unknown vaspmpi 0000000000785DAE Unknown Unknown Unknown vaspmpi 000000000046BD7C Unknown Unknown Unknown vaspmpi 000000000042FD3C Unknown Unknown Unknown libc.so.6 00000033AAC1C3FB Unknown Unknown Unknown vaspmpi 000000000042FC6A Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source libpthread.so.0 00000033AB50C5B0 Unknown Unknown Unknown libopen-pal.so.0 0000002A97D72A04 Unknown Unknown Unknown libmpi.so.0 0000002A97AAB9F9 Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA506F4 Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA4E490 Unknown Unknown Unknown libmpi.so.0 0000002A97ABF695 Unknown Unknown Unknown libmpi_f77.so.0 0000002A979666D9 Unknown Unknown Unknown vaspmpi 000000000047AF7D Unknown Unknown Unknown vaspmpi 00000000005022C9 Unknown Unknown Unknown vaspmpi 0000000000785DAE Unknown Unknown Unknown vaspmpi 000000000046BD7C Unknown Unknown Unknown vaspmpi 000000000042FD3C Unknown Unknown Unknown libc.so.6 00000033AAC1C3FB Unknown Unknown Unknown vaspmpi 000000000042FC6A Unknown Unknown Unknown forrtl: error (78): process killed (SIGTERM) Image PC Routine Line Source libpthread.so.0 00000033AB50C5B0 Unknown Unknown Unknown mca_btl_sm.so 0000002A9B52A946 Unknown Unknown Unknown mca_bml_r2.so 0000002A9B1F4252 Unknown Unknown Unknown libopen-pal.so.0 0000002A97D72A3A Unknown Unknown Unknown mca_pml_ob1.so 0000002A9B0E80EA Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA50664 Unknown Unknown Unknown mca_coll_tuned.so 0000002A9BA4E490 Unknown Unknown Unknown libmpi.so.0 0000002A97ABF695 Unknown Unknown Unknown libmpi_f77.so.0 0000002A979666D9 Unknown Unknown Unknown vaspmpi 000000000047AF7D Unknown Unknown Unknown vaspmpi 00000000005022C9 Unknown Unknown Unknown vaspmpi 0000000000785DAE Unknown Unknown Unknown vaspmpi 000000000046BD7C Unknown Unknown Unknown vaspmpi 000000000042FD3C Unknown Unknown Unknown libc.so.6 00000033AAC1C3FB Unknown Unknown Unknown vaspmpi 000000000042FC6A Unknown Unknown Unknown mpirun noticed that job rank 0 with PID 13296 on node localhost.localdomain exited on signal 11 (Segmentation fault). |
回复此楼» 猜你喜欢
329求调剂
已经有3人回复
-
一志愿吉林大学材料学硕321求调剂
已经有11人回复
-
一志愿苏州大学材料求调剂，总分315（英一）
已经有3人回复
-
0703化学调剂
已经有14人回复
-
320求调剂0856
已经有3人回复
-
307求调剂
已经有9人回复
-
288求调剂
已经有15人回复
-
085700资源与环境308求调剂
已经有5人回复
-
294求调剂材料与化工专硕
已经有14人回复
-
0817 化学工程 299分求调剂 有科研经历 有二区文章
已经有18人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- vasp计算DOS,以及如何判断参数的设置是合理的，达到要求的精度
已经有7人回复
- VASP计算：LORBIT设置出现问题
已经有5人回复
- VASP计算：如何处理波函数占用空间太大的问题
已经有5人回复
- VASP计算
已经有4人回复
- vasp计算磁矩的困惑
已经有10人回复
- 【求助】vasp静态计算出现的WARNING
已经有18人回复
- 【求助】vasp做优化和静态计算的截断能一样吗？
已经有4人回复
- 【求助】vasp静态计算能量值错误
已经有21人回复
- 【求助】如何使用VASP画费米面。
已经有13人回复
- 【求助】VASP计算电子态密度
已经有34人回复
- 【求助】vasp磁矩计算
已经有8人回复
ellsaking
金虫 (正式写手)
- 1ST强帖: 1
- 应助: 1 (幼儿园)
- 贵宾: 0.052
- 金币: 1012.9
- 散金: 1329
- 红花: 5
- 帖子: 352
- 在线: 154.9小时
- 虫号: 950793
- 注册: 2010-01-30
- 专业: 催化化学
2楼2011-07-05 21:00:07
liuhuimeiwoo
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 1469.1
- 散金: 10
- 红花: 3
- 帖子: 235
- 在线: 40.2小时
- 虫号: 911880
- 注册: 2009-11-24
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
3楼2011-07-05 22:30:24
haowenping
木虫 (著名写手)
- 应助: 6 (幼儿园)
- 金币: 2330.2
- 散金: 384
- 红花: 5
- 帖子: 1104
- 在线: 244.5小时
- 虫号: 1124850
- 注册: 2010-10-17
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
4楼2011-08-09 15:05:39
