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Prettyswan

木虫 (小有名气)

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[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 ]

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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)

Prettyswan(金币+2): 2010-11-11 15:07:17

引用回帖:

Originally posted by Prettyswan at 2010-11-11 11:08:17:

Monhkorst-Pack的不可约的k点最小值是4，但是由于布里渊区的不同kmesh的最小值会有所不同。我这个最小的kmesh是4 4 4（这个时候才有12个不可约k点），用3 3 3的kmesh报错了。

我大体系常年用的都是MP 1 1 1也不见报错，而且其实就是Gamma点而已。
不过你这个体系是金属性，不是半导体，的确不能缩小为1 1 1.
4核太少了，这么大的我一般都是2nodes,16CPUs