应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

Znn3bq.jpeg
小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 求助VASP能带计算的中断原因
汕头大学海洋科学接受调剂
51/1返回列表
查看: 2728  |  回复: 6
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

nehcevol

铁虫 (初入文坛)

[求助] 求助VASP能带计算的中断原因

我用的两个节点并行计算。发现算能带结构时，到最后一步总是出错，是否是因为最后写入波函数需要大内存，导致退出呢？

具体log如下所示：
CODE:
running on    8 nodes
distr:  one band on    1 nodes,    8 groups
vasp.5.2.11 18Jan11 complex
POSCAR found type information on POSCAR  N  O  Ti  Ag
POSCAR found :  4 types and      88 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
  number of k-points has changed, file:     8 present:    77
  trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(           1 )
reading WAVECAR
the WAVECAR file was read sucessfully
charge-density read from file: LTO                                    
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.593023659711E+03   -0.59302E+03   -0.34000E+03 84456   0.150E+02
DAV:   2    -0.696176042859E+03   -0.10315E+03   -0.10271E+03121096   0.732E+01
DAV:   3    -0.707549339083E+03   -0.11373E+02   -0.11351E+02130512   0.290E+01
DAV:   4    -0.709405593808E+03   -0.18563E+01   -0.18554E+01129992   0.110E+01
DAV:   5    -0.709801950045E+03   -0.39636E+00   -0.39623E+00130392   0.527E+00
DAV:   6    -0.709899073522E+03   -0.97123E-01   -0.97112E-01129904   0.229E+00
DAV:   7    -0.709923702852E+03   -0.24629E-01   -0.24627E-01129744   0.130E+00
DAV:   8    -0.709930226273E+03   -0.65234E-02   -0.65231E-02128248   0.553E-01
DAV:   9    -0.709931959331E+03   -0.17331E-02   -0.17330E-02121408   0.331E-01
DAV:  10    -0.709932424620E+03   -0.46529E-03   -0.46528E-03108832   0.144E-01
DAV:  11    -0.709932538124E+03   -0.11350E-03   -0.11350E-03 80032   0.920E-02
DAV:  12    -0.709932563609E+03   -0.25485E-04   -0.25484E-04 58808   0.535E-02
rank 4 in job 3  dock14_43359   caused collective abort of all ranks
  exit status of rank 4: killed by signal 9
rank 0 in job 3  dock14_43359   caused collective abort of all ranks
  exit status of rank 0: killed by signal 9


而在OUTCAR的结尾，则可以看到如下信息
CODE:
    441      11.5540      0.00000
    442      11.5669      0.00000
    443      11.5885      0.00000
    444      11.6014      0.00000
    445      11.6189      0.00000
    446      11.6371      0.00000
    447      11.6554      0.00000
    448      11.7255      0.00000


--------------------------------------------------------------------------------------------------------


soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
total charge-density along one line

pseudopotential strength for first ion, spin component:           1
12.429   0.016   0.000   0.000   0.000   0.000   0.000   0.000
  0.016   0.002   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -5.870   0.004   0.000   0.251   0.001   0.000
  0.000   0.000   0.004  -5.850   0.001   0.001   0.255   0.000
  0.000   0.000   0.000   0.001  -5.870   0.000   0.000   0.250
  0.000   0.000   0.251   0.001   0.000   0.953   0.000   0.000
  0.000   0.000   0.001   0.255   0.000   0.000   0.953   0.000
  0.000   0.000   0.000   0.000   0.250   0.000   0.000   0.953
total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------



[ Last edited by nehcevol on 2013-1-26 at 13:21 ]
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:
1楼 2013-01-26 13:19:44
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

fzx2008

荣誉版主 (著名写手)

优秀版主优秀版主

【答案】应助回帖

★ ★
感谢参与，应助指数 +1
franch: 金币+2, 谢谢回帖交流，， 2013-01-28 22:31:26
应该是内存不足，没有写入EIGENVAL文件

不过也没有关系，实际上此时的能量本征值都写入了OUTCAR了。也很容易从这儿提取能带的信息。
赞一下 回复此楼
3楼2013-01-28 09:54:11
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 7 个回答

llh2010

至尊木虫 (著名写手)

【答案】应助回帖

★ ★ ★ ★
感谢参与，应助指数 +1
nehcevol: 金币+2, ★★★很有帮助, 谢谢帮助 2013-01-28 09:05:17
fzx2008: 金币+2, 谢谢指教！ 2013-01-28 09:54:33
很有可能。我也碰到过算到最后一步被kill的情况，后来换了更多的节点，就不会出这个问题了。
赞一下 回复此楼
知识引导人生，学习成就未来
2楼2013-01-28 09:02:14
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

99098585

银虫 (初入文坛)
我也遇到类似情况，发现服务器内存没有用到多少？是不是并行环境有问题？谢谢！

DA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(           1 )
WAVECAR not read
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
rank 14 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 14: killed by signal 9
rank 12 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 12: killed by signal 9
rank 35 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 35: killed by signal 9
rank 29 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 29: killed by signal 9
rank 28 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 28: killed by signal 9
rank 27 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 27: killed by signal 9
rank 26 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 26: killed by signal 9
rank 25 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 25: killed by signal 11
rank 24 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 24: killed by signal 11
rank 47 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 47: killed by signal 11
rank 46 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 46: killed by signal 9
rank 45 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 45: killed by signal 9
rank 38 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 38: killed by signal 9
rank 37 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 37: killed by signal 9
rank 36 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 36: killed by signal 11
rank 11 in job 1  node1_56151   caused collective abort of all ranks
  exit status of rank 11: killed by signal 9
赞一下 回复此楼
4楼2013-01-28 23:45:25
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

西山一

新虫 (小有名气)
请问你的这个问题解决了吗？
赞一下 回复此楼
5楼2013-01-29 18:45:56
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 7 个回答
普通表情 龙 兔 虎 猫
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[基金申请] 山东省基金2026 +7 jerry681 2026-04-08 9/450 2026-04-14 22:01 by 阿勇的篮球
[考研] 22408 312求调剂 +15 门路摸摸 2026-04-14 16/800 2026-04-14 17:15 by zs92450
[考研] 材料299专硕求调剂 +16 +21 2026-04-09 16/800 2026-04-14 17:06 by jiangguiquan11
[考研] 271求调剂 +29 2261744733 2026-04-11 29/1450 2026-04-14 16:48 by zhouxiaoyu
[考研] 071000生物学调剂求助 +18 zzzzwww 2026-04-09 21/1050 2026-04-14 15:39 by zs92450
[考研] 105500药学求调剂 +4 x_skys 2026-04-12 4/200 2026-04-14 13:37 by rndfc
[考研] 085600材料与化工349分求调剂 +16 李木子啊哈哈 2026-04-12 17/850 2026-04-14 09:11 by fenglj492
[考研] 310求调剂 +15 666真好 2026-04-11 17/850 2026-04-13 22:27 by pies112
[考研] 0856专硕求调剂 希望是a区院校 +24 好好休息好不好 2026-04-09 27/1350 2026-04-13 22:22 by pies112
[基金申请] 2026 WR青拔 +3 冬日阳光CAS 2026-04-09 6/300 2026-04-13 18:40 by liuchb715
[基金申请] 有爆料，一个青年教师卖房得400万，然后换了一个四青帽子 +11 babu2015 2026-04-08 11/550 2026-04-13 16:33 by probebill
[考研] 求调剂，262机械专硕 +8 嗯yyl 2026-04-08 8/400 2026-04-12 02:31 by 秋豆菜芽
[考研] 311求调剂 +13 xyp想读书 2026-04-10 14/700 2026-04-11 09:41 by 猪会飞
[考研] 368求调剂 +3 17385968172 2026-04-10 3/150 2026-04-10 20:12 by 电子奥德彪
[考研] 298求调剂 +13 钉叮咚冬瓜 2026-04-09 13/650 2026-04-10 15:49 by jiajinhpu
[考研] 085800 能源动力求调剂 +6 阿biu啊啊啊啊啊 2026-04-10 6/300 2026-04-10 15:03 by hemengdong
[考研] 344求调剂 +7 丶风雪夜归人丶 2026-04-09 7/350 2026-04-10 12:05 by pengliang8036
[考研] 一志愿中南大学物理学，英一66，求调剂 +4 长烟旖旎 2026-04-08 5/250 2026-04-10 10:31 by 颖果儿
[考研] 一志愿中科大070300化学，314分求调剂 +12 wakeluofu 2026-04-09 12/600 2026-04-10 09:57 by liuhuiying09
[考研] 331求调剂 +5 luoxin0706. 2026-04-08 5/250 2026-04-08 22:15 by zhouyuwinner
信息提示
关闭
请填处理意见
关闭