24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

rinb0919

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 34
帖子: 2
在线: 4.7小时
虫号: 1365943
注册: 2011-08-11
性别: MM
专业: 矿物学(含矿物物理学）

[求助] vasp計算出現問題已有1人参与

我用vasp建立了一個3*3*3與3*3*5與3*3*7的SrO平面
真空層都保持在5A
用16核下去算3*3*3的平面有成功relax
但3*3*5的output出現了下列結果
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(       16 )
WAVECAR not read
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 10179 on node node24 exited on signal 9 (Killed).

3*3*7的output還有多跑了一遍
3 total processes killed (some possibly by mpirun during cleanup)

Job Ended at Fri Jan  3 20:54:31 CST 2014
===========================================================================
totally spend,0,days,0,hours,43,minute,9,seconds
=====================================================================
Job Starting at Fri Jan  3 21:01:11 CST 2014

Nodes used for this job:
------------------------
node24
node24
node24
node24
node24
node24
node24
node24
node24
node24
node24
node24
node24
node24
node24
node24
------------------------
Working directory is /data_hp/Joyce79928/sro_internet_PBE/3x3x7_v5-1
--------------------------------------------------------------------------
A deprecated MCA parameter value was specified in the environment or
on the command line.  Deprecated MCA parameters should be avoided;
they may disappear in future releases.

  Deprecated parameter: pls_rsh_agent
--------------------------------------------------------------------------
running on 16 nodes
distr:  one band on 16 nodes, 1 groups
vasp.5.2.12 11Nov11 complex

POSCAR found type information on POSCAR  Sr O
POSCAR found :  2 types and    252 ions

-----------------------------------------------------------------------------
|                                                                            |
|          W W AA RRRRR N N  II  N N GGGG !!!          |
|          W W A  A R R  NN N  II  NN N  G G  !!!          |
|          W W  A A  R R  N N  N  II  N N  N  G    !!!          |
|          W WW W  AAAAAA  RRRRR N  N N  II  N  N N  G  GGG !          |
|          WW  WW  A A  R R N NN  II  N NN  G G             |
|          W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    For optimal performance we recommend that you set                   |
|       NPAR = approx SQRT( number of cores)                               |
|    This will greatly improve the performance of VASP for DFT.          |
|    The default NPAR=number of cores might be grossly inefficient       |
|    on modern multi-core architectures or massively parallel machines.    |
|    Unfortunately you need to use the default for hybrid, GW and RPA    |
|    calculations.                                                       |
|                                                                            |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(       16 )
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 10437 on node node24 exited on signal 9 (Killed).
--------------------------------------------------------------------------
2 total processes killed (some possibly by mpirun during cleanup)

Job Ended at Fri Jan  3 21:33:42 CST 2014
===========================================================================
totally spend,0,days,0,hours,32,minute,31,seconds

不知道是甚麼問題
希望有人可以幫我解惑  感激不盡!!!

回复此楼