版塊導(dǎo)航: 正在加載中...

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進(jìn)行實(shí)名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號(hào)能夠正常使用，請(qǐng)盡快對(duì)帳號(hào)進(jìn)行手機(jī)號(hào)驗(yàn)證，感謝您的理解與支持！

24小時(shí)熱門版塊排行榜

北京石油化工學(xué)院2026年研究生招生接收調(diào)劑公告

返回列表

當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖

Prettyswan

木蟲 (小有名氣)

應(yīng)助: 0 (幼兒園)
金幣: 2919
帖子: 145
在線: 59.7小時(shí)
蟲號(hào): 958555

[交流] 【求助成功】如何處理算不動(dòng)的情況

我計(jì)算BaFe2As2體系的摻雜的結(jié)構(gòu)馳豫，80個(gè)原子，5×5×5的kmesh，結(jié)果算不動(dòng)了。由于以前算過(guò)CaFe2As2的80個(gè)原子的摻雜，結(jié)構(gòu)跟這個(gè)是一樣的、參數(shù)也一樣，就直接拿過(guò)來(lái)用了，本來(lái)以為沒有問(wèn)題的但是發(fā)現(xiàn)算不動(dòng)了（集群仍然會(huì)失去響應(yīng)，并且把進(jìn)程殺死）。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

我以為是內(nèi)存不夠了（占用了將近90%），根據(jù)說(shuō)明書的《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. #連同的LWAVE和ISYM都是根據(jù)說(shuō)明書上的設(shè)置的
LWAVE = .FALSE.
ISYM = 0
NPAR ＝ 1
NSIM ＝ 4

結(jié)果發(fā)現(xiàn)還是不行，卻好像不是內(nèi)存不夠，但是集群仍然會(huì)失去響應(yīng)，并且把進(jìn)程殺死

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

請(qǐng)問(wèn)大家是如何應(yīng)對(duì)算不動(dòng)的情況的呢？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 ]

回復(fù)此樓

» 本帖已獲得的紅花（最新10朵）

anatta1

» 猜你喜歡

299求調(diào)劑已經(jīng)有8人回復(fù)
一志愿北京理工大學(xué)本科211材料工程294求調(diào)劑已經(jīng)有6人回復(fù)
300求調(diào)劑，材料科學(xué)英一數(shù)二已經(jīng)有8人回復(fù)
招收生物學(xué)/細(xì)胞生物學(xué)調(diào)劑已經(jīng)有5人回復(fù)
070305高分子化學(xué)與物理 304分求調(diào)劑已經(jīng)有7人回復(fù)
289求調(diào)劑已經(jīng)有13人回復(fù)
一志愿哈爾濱工業(yè)大學(xué)材料與化工方向336分已經(jīng)有9人回復(fù)
081200-11408-276學(xué)碩求調(diào)劑已經(jīng)有6人回復(fù)
調(diào)劑求院校招收已經(jīng)有5人回復(fù)
調(diào)劑310 已經(jīng)有8人回復(fù)

» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:

假若出國(guó)成功，大家戶口和檔案怎么處理？？？？？？？？？？？？？？？？？？？？已經(jīng)有47人回復(fù)
發(fā)現(xiàn)有人抄襲自己論文怎么辦已經(jīng)有66人回復(fù)
關(guān)于大論文的查重問(wèn)題，把自己小論文的內(nèi)容原封不動(dòng)搬上去算不算呢？？已經(jīng)有12人回復(fù)
我和師兄性格有些差異，怎樣處理好師兄弟之間的關(guān)系？已經(jīng)有53人回復(fù)
管理理論每日談更新已經(jīng)有65人回復(fù)

» 搶金幣啦！回帖就可以得到:

查看全部散金貼

1樓 2010-11-10 21:52:54

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

valenhou001

至尊木蟲 (職業(yè)作家)

★
youzhizhe(金幣+1):謝謝交流。 2010-11-11 11:06:30
Prettyswan(金幣+2): 2010-11-11 15:08:36

此體系是金屬性的，即使是80個(gè)原子以上的超原胞，用單k點(diǎn)是不足的。最好是增加使用的cpu個(gè)數(shù)或節(jié)點(diǎn)數(shù)。

贊一下(1人)

回復(fù)此樓

9樓2010-11-11 10:08:47

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 18 個(gè)回答

hedaors

禁蟲 (正式寫手)

應(yīng)助: 11 (小學(xué)生)
貴賓: 0.225
金幣: 3948.8
帖子: 855
在線: 271.1小時(shí)
蟲號(hào): 449622

★ ★
cenwanglai(金幣+2):謝謝回復(fù)！ 2010-11-10 23:08:21
Prettyswan(金幣+2): 2010-11-11 15:06:46

Ba 的原子要比 Ca 的多很多，內(nèi)存就可能不夠。
這個(gè)在要求精度不變的情況下，只能犧牲速度，你用的是幾個(gè)核心？你只用一個(gè)核心提交任務(wù)試試，應(yīng)該沒問(wèn)題。

贊一下(1人)

回復(fù)此樓

2樓2010-11-10 22:55:58

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

bingmou

金蟲 (著名寫手)

★
sunyang1988(金幣+1):謝謝交流 2010-11-10 23:50:22
Prettyswan(金幣+1): 2010-11-11 15:08:09

對(duì)于80個(gè)原子這么多的體系，我的建議是K點(diǎn)取為1 1 1就可以了

贊一下(1人)

回復(fù)此樓

3樓2010-11-10 23:42:35

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

Prettyswan

木蟲 (小有名氣)

應(yīng)助: 0 (幼兒園)
金幣: 2919
帖子: 145
在線: 59.7小時(shí)
蟲號(hào): 958555

引用回帖:

Originally posted by bingmou at 2010-11-10 23:42:35:
對(duì)于80個(gè)原子這么多的體系，我的建議是K點(diǎn)取為1 1 1就可以了

對(duì)于Monhkorst-Pack來(lái)說(shuō)，它的最小k點(diǎn)為4，我使用3 3 3的kmesh都會(huì)提示出錯(cuò)。要想使用1 1 1就不能使用Monhkorst-Pack，要使用Gamma了。

贊一下

回復(fù)此樓

4樓2010-11-11 08:21:11

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 18 個(gè)回答

普通表情龍兔虎貓高級(jí)回復(fù) (可上傳附件)

最具人氣熱帖推薦 [查看全部]		作者	回/看	最后發(fā)表

[考研] 一志愿北京化工大學(xué)材料與化工（085600）296求調(diào)劑 +12	稻妻小編 2026-03-26	12/600	2026-03-29 01:04 by 我是小康
[考研] 學(xué)碩274求調(diào)劑 +9	Li李魚 2026-03-26	9/450	2026-03-28 21:42 by bymhappy
[考研] 本科雙非材料，跨考一志愿華電085801電氣，283求調(diào)劑，任何專業(yè)都可以 +6	芝士雪baoo 2026-03-28	7/350	2026-03-28 21:40 by zhq0425
[考研] 一志愿廈門大學(xué)化學(xué)學(xué)碩307求調(diào)劑 +10	y7czhao 2026-03-26	10/500	2026-03-28 14:23 by 唐沐兒
[考研] 材料求調(diào)劑一志愿哈工大324 +7	閆旭東 2026-03-28	9/450	2026-03-28 08:51 by Xu de nuo
[考研] 328求調(diào)劑 +7	嗯滴的基本都 2026-03-27	7/350	2026-03-28 04:19 by fmesaito
[考研] 315分求調(diào)劑 +7	26考研上岸版26 2026-03-26	7/350	2026-03-28 04:05 by fmesaito
[考研] 291求調(diào)劑 +7	孅華 2026-03-22	7/350	2026-03-28 04:02 by fmesaito
[考研] 085701環(huán)境工程求調(diào)劑 +9	多久上課 2026-03-27	9/450	2026-03-28 03:58 by fmesaito
[考研] 285求調(diào)劑 +4	AZMK 2026-03-27	7/350	2026-03-27 20:59 by AZMK
[考研] 266分求材料化工冶金礦業(yè)等專業(yè)的調(diào)劑 +4	哇呼哼呼哼 2026-03-26	4/200	2026-03-27 17:02 by zhyzzh
[考研] 307求調(diào)劑 +8	超級(jí)伊昂大王 2026-03-24	9/450	2026-03-27 15:34 by 超級(jí)伊昂大王
[考研] 安徽大學(xué)專碩生物與醫(yī)藥專業(yè)(086000)324分，英語(yǔ)已過(guò)四六級(jí)，六級(jí)521，求調(diào)劑 +4	美味可樂(lè)雞翅 2026-03-26	4/200	2026-03-27 15:27 by 星空星月
[考研] 348求調(diào)劑 +4	小懶蟲不懶了 2026-03-27	5/250	2026-03-27 12:47 by 果果媽咪
[考研] 一志愿鄭大085600，310分求調(diào)劑 +5	李瀟可 2026-03-26	5/250	2026-03-27 11:14 by 不吃魚的貓
[考研] 材料學(xué)碩，求調(diào)劑 6+5	糖葫蘆888ll 2026-03-22	10/500	2026-03-27 08:18 by hypershenger
[考研] 中國(guó)科學(xué)院深圳先進(jìn)技術(shù)研究院-光纖傳感課題組招生-中國(guó)科學(xué)院大學(xué)、深圳理工大學(xué)聯(lián)培 +5	YangTyu1 2026-03-26	5/250	2026-03-26 18:27 by 貓咪貓咪呀
[考研] 求b區(qū)院校調(diào)劑 +4	周56 2026-03-24	5/250	2026-03-25 17:12 by yishunmin
[考研] 284求調(diào)劑 +15	Zhao anqi 2026-03-22	15/750	2026-03-25 12:51 by wht0531
[考研] 300分，材料，求調(diào)劑，英一數(shù)二 +5	超贊的 2026-03-24	5/250	2026-03-24 21:07 by 星空星月

亭亭五月天在线观看,亭亭五月天在线观看,国产最新av一区二区,国产 高清 中文字幕,99re热久久亚洲综合精品成人,熟妇 一区二区三区,一级做a爰片性色毛片武则天,美女的骚穴视频播放,国产美女午夜免费视频

24小時(shí)熱門版塊排行榜

Prettyswan

[交流] 【求助成功】如何處理算不動(dòng)的情況

» 本帖已獲得的紅花（最新10朵）

» 猜你喜歡

» 本主題相關(guān)價(jià)值貼推薦，對(duì)您同樣有幫助:

» 搶金幣啦！回帖就可以得到: 查看全部散金貼

valenhou001

hedaors

bingmou

Prettyswan

亭亭五月天在线观看,亭亭五月天在线观看,国产最新av一区二区,国产高清中文字幕,99re热久久亚洲综合精品成人,熟妇一区二区三区,一级做a爰片性色毛片武则天,美女的骚穴视频播放,国产美女午夜免费视频

» 搶金幣啦！回帖就可以得到:

查看全部散金貼