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    

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 » 【求助成功】如何处理算不动的情况
北京石油化工学院2026年研究生招生接收调剂公告
51/1返回列表
查看: 2763  |  回复: 17
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

Prettyswan

木虫 (小有名气)

[交流] 【求助成功】如何处理算不动的情况

我计算BaFe2As2体系的掺杂的结构驰豫，80个原子，5×5×5的kmesh，结果算不动了。由于以前算过CaFe2As2的80个原子的掺杂，结构跟这个是一样的、参数也一样，就直接拿过来用了，本来以为没有问题的但是发现算不动了（集群仍然会失去响应，并且把进程杀死）。我top了一下
引用回帖:
top - 20:33:26 up 28 days,  4:15,  1 user,  load average: 1.62, 1.14, 1.04
Tasks:  83 total,   6 running,  76 sleeping,   0 stopped,   1 zombie
Cpu(s): 77.3% us, 22.5% sy,  0.0% ni,  0.0% id,  0.0% wa,  0.0% hi,  0.2% si
Mem:   4040672k total,  3542632k used,   498040k free,    15588k buffers
Swap:  2096472k total,    69036k used,  2027436k free,    41792k cached

我以为是内存不够了（占用了将近90%），根据说明书的《6.68   Not enough memory, what to do》修改了INCAR
引用回帖:
System = BaFe2As2 afm1-DopSe:3.125%
PREC = Accurate
ISPIN = 2
MAGMOM = 16*0 16*3 16*-3 32*0
ISMEAR = 1
SIGMA = 0.20
ISTART = 0
EDIFF = 1E-5
EDIFFG = -1E-3
ICHARG = 2
ENCUT = 310
NSW = 60
IBRION = 2
ISIF ＝ 3 #Full relaxtion
POTIM ＝ 0.2
LORBIT = 11

LREAL = Auto
LPLANE ＝ .TRUE.
LSCALU ＝ .FALSE.
LCHARG = .FALSE. #连同的LWAVE和ISYM都是根据说明书上的设置的
LWAVE = .FALSE.
ISYM = 0
NPAR ＝ 1
NSIM ＝ 4

结果发现还是不行，却好像不是内存不够，但是集群仍然会失去响应，并且把进程杀死
引用回帖:
top - 20:58:46 up 28 days,  4:40,  1 user,  load average: 4.42, 8.11, 6.55
Tasks:  83 total,   6 running,  76 sleeping,   0 stopped,   1 zombie
Cpu(s): 83.1% us, 16.8% sy,  0.0% ni,  0.0% id,  0.0% wa,  0.0% hi,  0.1% si
Mem:   4040672k total,  2679192k used,  1361480k free,     3856k buffers
Swap:  2096472k total,   109684k used,  1986788k free,    41344k cached

请问大家是如何应对算不动的情况的呢？kpoints
引用回帖:
Automatic generation
0
Monhkorst-Pack
5 5 5
0.0 0.0 0.0

poscar
引用回帖:
System = BaFe2As2 dopGe 3.125%
   1.00000000000000
       5.615874999999996       0.000000000000002      12.942809999999996
      -5.615874999999998       0.000000000000000      12.942809999999996
       0.000000000000001     -11.142509999999998       0.000000000000002
   16   32   1   31
Direct
     -0.0000000000000000   0.2499999999999999  -0.0000000000000000
     -0.0000000000000000   0.2499999999999999   0.4999999999999999
      0.0000000000000000   0.7499999999999998  -0.0000000000000000
      0.0000000000000000   0.7499999999999998   0.4999999999999999
      0.4999999999999999   0.2499999999999999   0.0000000000000000
      0.4999999999999999   0.2500000000000000   0.4999999999999999
      0.4999999999999999   0.7499999999999999  -0.0000000000000000
      0.4999999999999998   0.7499999999999998   0.4999999999999999
      0.2499999999999999  -0.0000000000000000   0.2499999999999999
      0.2500000000000000  -0.0000000000000000   0.7499999999999999
      0.2499999999999999   0.4999999999999999   0.2499999999999999
      0.2499999999999999   0.4999999999999999   0.7499999999999999
      0.7499999999999999  -0.0000000000000000   0.2499999999999999
      0.7499999999999999   0.0000000000000001   0.7499999999999998
      0.7499999999999999   0.4999999999999998   0.2499999999999999
      0.7500000000000001   0.5000000000000001   0.7499999999999998
      0.0000000000000001   0.0000000000000000   0.1249999999999999
      0.0000000000000000   0.0000000000000000   0.6249999999999998
      0.0000000000000000   0.4999999999999999   0.1249999999999999
      0.0000000000000000   0.4999999999999998   0.6249999999999998
      0.5000000000000000  -0.0000000000000000   0.1249999999999999
      0.5000000000000000  -0.0000000000000001   0.6249999999999998
      0.4999999999999999   0.4999999999999999   0.1249999999999999
      0.0000000000000000  -0.0000000000000000   0.3749999999999999
     -0.0000000000000000   0.0000000000000000   0.8749999999999999
      0.0000000000000000   0.4999999999999999   0.3749999999999999
     -0.0000000000000000   0.4999999999999999   0.8749999999999999
      0.4999999999999999  -0.0000000000000000   0.3749999999999999
      0.4999999999999999  -0.0000000000000001   0.8749999999999998
      0.4999999999999998   0.4999999999999998   0.3749999999999999
      0.4999999999999999   0.4999999999999997   0.8749999999999998
      0.2499999999999999   0.2500000000000000   0.3749999999999999 #-3
      0.2500000000000000   0.2499999999999999   0.8749999999999997 #-3
      0.2500000000000000   0.7499999999999998   0.3749999999999999 #-3
      0.2500000000000000   0.7499999999999998   0.8749999999999997 #-3
      0.7499999999999999   0.2500000000000000   0.3749999999999999 #-3
      0.7499999999999999   0.2500000000000000   0.8750000000000000 #-3
      0.7499999999999998   0.7499999999999998   0.3749999999999999 #-3
      0.7499999999999999   0.7499999999999999   0.8750000000000000 #-3
      0.2500000000000000   0.2499999999999999   0.1249999999999999 #-3
      0.2499999999999999   0.2499999999999999   0.6249999999999998 #-3
      0.2499999999999999   0.7499999999999998   0.1249999999999999 #-3
      0.2499999999999999   0.7499999999999998   0.6249999999999998 #-3
      0.7499999999999998   0.2499999999999999   0.1249999999999999 #-3
      0.7499999999999999   0.2499999999999998   0.6249999999999998 #-3
      0.7500000000000000   0.7499999999999999   0.1249999999999999 #-3
      0.7499999999999999   0.7499999999999999   0.6249999999999998 #-3
      0.4999999999999999   0.4999999999999999   0.6249999999999998 #dopSe
      0.1770334988832470   0.4270334988832471  -0.0000000000000001
      0.1770334988832470   0.4270334988832472   0.4999999999999999
      0.1770334988832470   0.9270334988832469  -0.0000000000000001
      0.1770334988832471   0.9270334988832470   0.4999999999999999
      0.6770334988832470   0.4270334988832472  -0.0000000000000001
      0.6770334988832469   0.4270334988832471   0.4999999999999999
      0.6770334988832470   0.9270334988832470  -0.0000000000000001
      0.6770334988832468   0.9270334988832469   0.4999999999999999
      0.3229665011167530   0.0729665011167528  -0.0000000000000001
      0.3229665011167529   0.0729665011167528   0.4999999999999998
      0.3229665011167529   0.5729665011167526  -0.0000000000000001
      0.3229665011167529   0.5729665011167525   0.4999999999999998
      0.8229665011167527   0.0729665011167527  -0.0000000000000001
      0.8229665011167527   0.0729665011167527   0.4999999999999998
      0.8229665011167529   0.5729665011167527  -0.0000000000000001
      0.8229665011167527   0.5729665011167527   0.4999999999999998
      0.4270334988832472   0.1770334988832471   0.2500000000000000
      0.4270334988832472   0.1770334988832470   0.7499999999999999
      0.4270334988832472   0.6770334988832469   0.2500000000000000
      0.4270334988832471   0.6770334988832469   0.7499999999999999
      0.9270334988832472   0.1770334988832470   0.2500000000000000
      0.9270334988832470   0.1770334988832471   0.7500000000000000
      0.9270334988832472   0.6770334988832469   0.2500000000000000
      0.9270334988832472   0.6770334988832469   0.7500000000000000
      0.0729665011167528   0.3229665011167529   0.2500000000000001
      0.0729665011167528   0.3229665011167529   0.7500000000000000
      0.0729665011167527   0.8229665011167527   0.2500000000000001
      0.0729665011167527   0.8229665011167527   0.7500000000000000
      0.5729665011167527   0.3229665011167529   0.2500000000000001
      0.5729665011167527   0.3229665011167529   0.7500000000000001
      0.5729665011167527   0.8229665011167527   0.2500000000000001
      0.5729665011167529   0.8229665011167527   0.7500000000000001

[ Last edited by Prettyswan on 2010-11-16 at 17:45 ]
回复此楼

» 本帖已获得的红花（最新10朵）

anatta1

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

» 抢金币啦！回帖就可以得到:

查看全部散金贴
1楼 2010-11-10 21:52:54
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

bingmou

金虫 (著名写手)
★
sunyang1988(金币+1):谢谢交流 2010-11-10 23:50:22
Prettyswan(金币+1): 2010-11-11 15:08:09
对于80个原子这么多的体系，我的建议是K点取为1 1 1就可以了
赞一下(1人) 回复此楼
3楼2010-11-10 23:42:35
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 18 个回答

hedaors

禁虫 (正式写手)
★ ★
cenwanglai(金币+2):谢谢回复！ 2010-11-10 23:08:21
Prettyswan(金币+2): 2010-11-11 15:06:46
Ba 的原子要比 Ca 的多很多，内存就可能不够。
这个在要求精度不变的情况下，只能牺牲速度，你用的是几个核心？你只用一个核心提交任务试试，应该没问题。
赞一下(1人) 回复此楼
2楼2010-11-10 22:55:58
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

Prettyswan

木虫 (小有名气)
引用回帖:
Originally posted by bingmou at 2010-11-10 23:42:35:
对于80个原子这么多的体系，我的建议是K点取为1 1 1就可以了

对于Monhkorst-Pack来说，它的最小k点为4，我使用3 3 3的kmesh都会提示出错。要想使用1 1 1就不能使用Monhkorst-Pack，要使用Gamma了。
赞一下 回复此楼
4楼2010-11-11 08:21:11
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

Prettyswan

木虫 (小有名气)
引用回帖:
Originally posted by hedaors at 2010-11-10 22:55:58:
Ba 的原子要比 Ca 的多很多，内存就可能不够。
这个在要求精度不变的情况下，只能牺牲速度，你用的是几个核心？你只用一个核心提交任务试试，应该没问题。

我使用的集群是四核的，我使用了4个进程。
赞一下 回复此楼
5楼2010-11-11 08:21:58
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 18 个回答
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[考研] 压国家一区线，求导师收留，有恩必谢！ +7 迷人的哈哈 2026-03-28 7/350 2026-03-28 16:47 by 催化大白
[考研] 材料与化工272求调剂 +9 阿斯蒂芬2004 2026-03-28 9/450 2026-03-28 15:21 by 1018329917
[考研] 329求调剂 +6 星野? 2026-03-26 6/300 2026-03-28 14:14 by 唐沐儿
[考研] 0703化学求调剂，各位老师看看我！！！ +5 祁祺祺 2026-03-25 5/250 2026-03-27 21:44 by 东方猪猪
[考研] 265求调剂11408 +3 刘小鹿lu 2026-03-27 3/150 2026-03-27 20:53 by nihaoar
[考研] 一志愿211院校 344分 东北农业大学生物学学硕，求调剂 +5 丶风雪夜归人丶 2026-03-26 8/400 2026-03-27 19:22 by 丶风雪夜归人丶
[考博] 26申博 +3 加油冲啊！ 2026-03-26 3/150 2026-03-27 15:38 by cls512
[考研] 一志愿华东理工大学081700，初试分数271 +6 kotoko_ik 2026-03-23 7/350 2026-03-27 12:29 by 惠州彭于晏
[考研] 329求调剂 +7 钮恩雪 2026-03-25 7/350 2026-03-27 04:28 by wxiongid
[考研] 总分322求生物学/生化与分子/生物信息学相关调剂 +5 星沉uu 2026-03-26 6/300 2026-03-26 19:02 by macy2011
[考研] 材料考研求调剂 +3 Dendel 2026-03-23 6/300 2026-03-26 17:51 by fmesaito
[考研] 085602 289分求调剂 +8 WWW西西弗斯 2026-03-24 8/400 2026-03-26 16:33 by 不吃魚的貓
[考研] 0854AI CV方向招收调剂 +4 章小鱼567 2026-03-23 4/200 2026-03-25 17:04 by CoderLoser
[考研] 293求调剂 +7 加一一九 2026-03-24 7/350 2026-03-25 12:02 by userper
[考研] 一志愿吉林大学材料与化工303分求调剂 +4 为学666 2026-03-24 4/200 2026-03-25 11:27 by BruceLiu320
[考研] 300分，材料，求调剂，英一数二 +5 超赞的 2026-03-24 5/250 2026-03-24 21:07 by 星空星月
[考研] 调剂 +4 13853210211 2026-03-24 4/200 2026-03-24 19:44 by ms629
[考研] 292求调剂 +4 鹅鹅鹅额额额额� 2026-03-24 4/200 2026-03-24 16:41 by peike
[考研] 080500求调剂 +3 zzzzfan 2026-03-24 3/150 2026-03-24 16:38 by barlinike
[考研] 306求调剂 +5 来好运来来来 2026-03-22 5/250 2026-03-22 16:17 by BruceLiu320
信息提示
关闭
请填处理意见
关闭