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[交流] 【求助成功】如何處理算不動的情況

我計(jì)算BaFe2As2體系的摻雜的結(jié)構(gòu)馳豫，80個原子，5×5×5的kmesh，結(jié)果算不動了。由于以前算過CaFe2As2的80個原子的摻雜，結(jié)構(gòu)跟這個是一樣的、參數(shù)也一樣，就直接拿過來用了，本來以為沒有問題的但是發(fā)現(xiàn)算不動了（集群仍然會失去響應(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

請問大家是如何應(yīng)對算不動的情況的呢？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 ]

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1樓 2010-11-10 21:52:54

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youzhizhe(金幣+1):謝謝交流. 2010-11-11 09:59:07
Prettyswan(金幣+1): 2010-11-11 15:07:06

機(jī)器能力有限，減少K點(diǎn)

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7樓2010-11-11 09:42:53

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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。
這個在要求精度不變的情況下，只能犧牲速度，你用的是幾個核心？你只用一個核心提交任務(wù)試試，應(yīng)該沒問題。

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

對于80個原子這么多的體系，我的建議是K點(diǎn)取為1 1 1就可以了

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3樓2010-11-10 23:42:35

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引用回帖:

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

對于Monhkorst-Pack來說，它的最小k點(diǎn)為4，我使用3 3 3的kmesh都會提示出錯。要想使用1 1 1就不能使用Monhkorst-Pack，要使用Gamma了。

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[交流] 【求助成功】如何處理算不動的情況

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