[½»Á÷] ¡¾ÇóÖú³É¹¦¡¿ÈçºÎ´¦ÀíËã²»¶¯µÄÇé¿ö

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 £½ 3 #Full relaxtion
POTIM £½ 0.2
LORBIT = 11

LREAL = Auto
LPLANE £½ .TRUE.
LSCALU £½ .FALSE.
LCHARG = .FALSE. #Á¬Í¬µÄLWAVEºÍISYM¶¼ÊǸù¾Ý˵Ã÷ÊéÉϵÄÉèÖõÄ
LWAVE = .FALSE.
ISYM = 0
NPAR £½ 1
NSIM £½ 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:
¶ÔÓÚ80¸öÔ­×ÓÕâô¶àµÄÌåϵ£¬ÎҵĽ¨ÒéÊÇKµãȡΪ1 1 1¾Í¿ÉÒÔÁË

Originally posted by hedaors at 2010-11-10 22:55:58:
Ba µÄÔ­×ÓÒª±È Ca µÄ¶àºÜ¶à£¬ÄÚ´æ¾Í¿ÉÄܲ»¹»¡£
Õâ¸öÔÚÒªÇ󾫶Ȳ»±äµÄÇé¿öÏ£¬Ö»ÄÜÎþÉüËٶȣ¬ÄãÓõÄÊǼ¸¸öºËÐÄ£¿ÄãÖ»ÓÃÒ»¸öºËÐÄÌá½»ÈÎÎñÊÔÊÔ£¬Ó¦¸ÃûÎÊÌâ¡£

Originally posted by hedaors at 2010-11-10 22:55:58:
Ba µÄÔ­×ÓÒª±È Ca µÄ¶àºÜ¶à£¬ÄÚ´æ¾Í¿ÉÄܲ»¹»¡£
Õâ¸öÔÚÒªÇ󾫶Ȳ»±äµÄÇé¿öÏ£¬Ö»ÄÜÎþÉüËٶȣ¬ÄãÓõÄÊǼ¸¸öºËÐÄ£¿ÄãÖ»ÓÃÒ»¸öºËÐÄÌá½»ÈÎÎñÊÔÊÔ£¬Ó¦¸ÃûÎÊÌâ¡£

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:




×îС²»ÊÇ4°É£¬ÎÒËãµÄ128¸öÔ­×ÓµÄÌåϵ£¬ÓõÄ3 3 3µÄûÓгö´í°¡¡£

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

Monhkorst-PackµÄ²»¿ÉÔ¼µÄkµã×îСֵÊÇ4£¬µ«ÊÇÓÉÓÚ²¼ÀïÔ¨ÇøµÄ²»Í¬kmeshµÄ×îСֵ»áÓÐËù²»Í¬¡£ÎÒÕâ¸ö×îСµÄkmeshÊÇ4 4 4£¨Õâ¸öʱºò²ÅÓÐ12¸ö²»¿ÉÔ¼kµã£©£¬ÓÃ3 3 3µÄkmesh±¨´íÁË¡£

Originally posted by calos818 at 2010-11-11 09:42:53:
»úÆ÷ÄÜÁ¦ÓÐÏÞ£¬¼õÉÙKµã

Originally posted by hedaors at 2010-11-10 22:55:58:
Ba µÄÔ­×ÓÒª±È Ca µÄ¶àºÜ¶à£¬ÄÚ´æ¾Í¿ÉÄܲ»¹»¡£
Õâ¸öÔÚÒªÇ󾫶Ȳ»±äµÄÇé¿öÏ£¬Ö»ÄÜÎþÉüËٶȣ¬ÄãÓõÄÊǼ¸¸öºËÐÄ£¿ÄãÖ»ÓÃÒ»¸öºËÐÄÌá½»ÈÎÎñÊÔÊÔ£¬Ó¦¸ÃûÎÊÌâ¡£

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

ÎÒ´óÌåϵ³£ÄêÓõĶ¼ÊÇMP 1 1 1Ò²²»¼û±¨´í£¬¶øÇÒÆäʵ¾ÍÊÇGammaµã¶øÒÑ¡£
²»¹ýÄãÕâ¸öÌåϵÊǽðÊôÐÔ£¬²»ÊÇ°ëµ¼Ì壬µÄÈ·²»ÄÜËõСΪ1 1 1.
4ºËÌ«ÉÙÁË£¬Õâô´óµÄÎÒÒ»°ã¶¼ÊÇ2nodes,16CPUs

Originally posted by bingmou at 2010-11-11 13:55:59:
Ëã½ðÊô±ÈËã°ëµ¼ÌåºÍ¾øÔµÌåÒªÄѵöà