[交流] 【求助成功】如何处理算不动的情况

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

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

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

Automatic generation
0
Monhkorst-Pack
5 5 5
0.0 0.0 0.0

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

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

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。

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。

running on    1 nodes
distr:  one band on    1 nodes,    1 groups
vasp.4.6.28 25Jul05 complex
POSCAR found :  4 types and   80 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
[node11:02919] *** Process received signal ***
[node11:02919] Signal: Segmentation fault (11)
[node11:02919] Signal code: Address not mapped (1)
[node11:02919] Failing at address: 0x351761ab8
[node11:02919] [ 0] /lib64/tls/libpthread.so.0 [0x317210c430]
[node11:02919] [ 1] /home/software/openmpi-1.2.2-intel9/lib/libopen-pal.so.0 [0x2a966ea7f0]
[node11:02919] [ 2] /home/software/openmpi-1.2.2-intel9/lib/libopen-pal.so.0(_int_malloc+0x627) [0x2a966ea07f]
[node11:02919] [ 3] /home/software/openmpi-1.2.2-intel9/lib/libopen-pal.so.0(malloc+0x67) [0x2a966e93bf]
[node11:02919] [ 4] /home/bin/vasp.openmpi(for_allocate+0x89) [0x699c01]
[node11:02919] [ 5] /home/bin/vasp.openmpi(wave_mp_allocw_+0x2c7) [0x4a9977]
[node11:02919] [ 6] /home/bin/vasp.openmpi(MAIN__+0x1504d) [0x428b8d]
[node11:02919] [ 7] /home/bin/vasp.openmpi(main+0x32) [0x413b2a]
[node11:02919] [ 8] /lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x317161c3fb]
[node11:02919] [ 9] /home/bin/vasp.openmpi [0x413a6a]
[node11:02919] *** End of error message ***
mpirun noticed that job rank 0 with PID 2919 on node node11 exited on signal 11 (Segmentation fault).

Originally posted by harrymia at 2010-11-11 09:47:20:




最小不是4吧，我算的128个原子的体系，用的3 3 3的没有出错啊。

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。

Originally posted by calos818 at 2010-11-11 09:42:53:
机器能力有限，减少K点

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。

Originally posted by bingmou at 2010-11-11 11:16:10:

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

Originally posted by bingmou at 2010-11-11 13:55:59:
算金属比算半导体和绝缘体要难得多