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guodonglin

至尊木虫 (职业作家)

应助: 43 (小学生)
金币: 29904.5
红花: 9
帖子: 3547
在线: 1129.9小时
虫号: 1152212
注册: 2010-11-21
专业: 半导体材料

[求助] VASP计算，报错，forrtl: error (69): process interrupted (SIGINT)已有4人参与

在计算过程中，内存充足，每当电子步要结束时，就报错，贴出计算屏幕输出，望大家指教，谢谢
[root@localhost As]# mpirun -np 16 vasp52
running on 16 nodes
distr:  one band on 16 nodes, 1 groups
vasp.5.2.12 11Nov11 complex

POSCAR found :  1 types and    50 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.                                                       |
|                                                                            |
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
|                                                                            |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                            |
|    You have a (more or less) 'large supercell' and for larger cells    |
|    it might be more efficient to use real space projection opertators    |
|    So try LREAL= Auto  in the INCAR file.                            |
|    Mind: At the moment your POTCAR file does not contain real space    |
|    projectors, and has to be modified,  BUT if you                      |
|    want to do an extremely  accurate calculation you might also keep the  |
|    reciprocal projection scheme       (i.e. LREAL=.FALSE.)          |
|                                                                            |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          1 )
WAVECAR not read
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.115645169860E+05 0.11565E+05 -0.33976E+05134058 0.518E+03
DAV: 2    0.268763330217E+04 -0.88769E+04 -0.86008E+04134080 0.111E+03
DAV: 3    0.188449956037E+03 -0.24992E+04 -0.23930E+04173320 0.242E+02
DAV: 4 -0.211012023055E+03 -0.39946E+03 -0.39328E+03155416 0.111E+02
DAV: 5 -0.234540486056E+03 -0.23528E+02 -0.23194E+02151696 0.353E+01 0.202E+01
DAV: 6 -0.234557814899E+03 -0.17329E-01 -0.10355E+01176432 0.826E+00 0.114E+01
DAV: 7 -0.233961266858E+03 0.59655E+00 -0.15873E+00157640 0.270E+00 0.860E-01
DAV: 8 -0.233978453096E+03 -0.17186E-01 -0.22907E-01151212 0.174E+00 0.510E-01
DAV: 9 -0.233975811508E+03 0.26416E-02 -0.33643E-02184736 0.414E-01 0.868E-02
DAV:  10 -0.233975748761E+03 0.62747E-04 -0.43118E-03158744 0.185E-01 0.779E-02
DAV:  11 -0.233977684962E+03 -0.19362E-02 -0.87540E-04176920 0.544E-02 0.361E-02
DAV:  12 -0.233980075308E+03 -0.23903E-02 -0.91871E-04140498 0.425E-02 0.402E-02
DAV:  13 -0.233981791506E+03 -0.17162E-02 -0.46917E-04127710 0.523E-02 0.144E-02
DAV:  14 -0.233982486590E+03 -0.69508E-03 -0.27834E-04131410 0.285E-02 0.147E-02
DAV:  15 -0.233983290780E+03 -0.80419E-03 -0.10612E-04128616 0.191E-02 0.109E-02
DAV:  16 -0.233983549570E+03 -0.25879E-03 -0.53360E-05100916 0.161E-02 0.729E-03
DAV:  17 -0.233984100799E+03 -0.55123E-03 -0.40896E-05 84852 0.730E-03 0.454E-03
DAV:  18 -0.233984253998E+03 -0.15320E-03 -0.16511E-05 96648 0.643E-03 0.447E-03
DAV:  19 -0.233984307394E+03 -0.53396E-04 -0.47035E-06 87680 0.189E-03 0.808E-04
DAV:  20 -0.233984324327E+03 -0.16933E-04 -0.18609E-06 85858 0.169E-03 0.169E-03
DAV:  21 -0.233984326479E+03 -0.21523E-05 -0.33196E-07 77784 0.134E-03 0.617E-04
DAV:  22 -0.233984327345E+03 -0.86566E-06 -0.31470E-07 72356 0.956E-04
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002B909370E100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002B9094BB7B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002AD0EF078100  Unknown             Unknown  Unknown
vasp52          0000000000533884  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002AD0F0521B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002AFF7222B100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002AFF736D4B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002ADA3127D100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002ADA32726B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002B64C1E44100  Unknown             Unknown  Unknown
vasp52          000000000053388B  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002B64C32EDB15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002B15D1CA7100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002B15D3150B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002B0E89C27100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002B0E8B0D0B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002AFAE6233100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002AFAE76DCB15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002ACB9D2D7100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002ACB9E780B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002AD2EDEC6100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002AD2EF36FB15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002B37ABECA100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002B37AD373B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002AD265BEB100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002AD267094B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002B3E853E8100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002B3E86891B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002B54E4ADF100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002B54E5F88B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown
forrtl: error (69): process interrupted (SIGINT)
Image             PC             Routine          Line       Source
vasp52          0000000000FD4665  Unknown             Unknown  Unknown
vasp52          0000000000FD2287  Unknown             Unknown  Unknown
vasp52          0000000000F6A1F4  Unknown             Unknown  Unknown
vasp52          0000000000F6A006  Unknown             Unknown  Unknown
vasp52          0000000000F0C156  Unknown             Unknown  Unknown
vasp52          0000000000F124BE  Unknown             Unknown  Unknown
libpthread.so.0 00002AF4EC69A100  Unknown             Unknown  Unknown
vasp52          000000000053387E  Unknown             Unknown  Unknown
vasp52          000000000042BE9C  Unknown             Unknown  Unknown
vasp52          000000000040511E  Unknown             Unknown  Unknown
libc.so.6       00002AF4EDB43B15  Unknown             Unknown  Unknown
vasp52          0000000000405029  Unknown             Unknown  Unknown

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 4612 RUNNING AT localhost.localdomain
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
[root@localhost As]#

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1楼2016-07-10 19:30:02

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引用回帖:

6楼: Originally posted by guodonglin at 2016-07-11 09:37:00
我现在正在测试NPAR=4，用 16核...

主要应该还是LREAL的设置问题

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7楼2016-07-11 15:09:15

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

蛋蛋小童鞋

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【答案】应助回帖

感谢参与，应助指数 +1

我当时就是把上面提示的一些参数如NPAR=1-4,还有其他的一些设置如LREAL=.FALSE.,还有GGA=PE,这些设置添加进去,然后解决的,当然还有楼上说的k点的设置也很重要

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愿不负最苦的时光

5楼2016-07-11 09:22:26

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guodonglin

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引用回帖:

5楼: Originally posted by 蛋蛋小童鞋 at 2016-07-11 09:22:26
我当时就是把上面提示的一些参数如NPAR=1-4,还有其他的一些设置如LREAL=.FALSE.,还有GGA=PE,这些设置添加进去,然后解决的,当然还有楼上说的k点的设置也很重要

我现在正在测试NPAR=4，用 16核

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6楼2016-07-11 09:37:00

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【答案】应助回帖

感谢参与，应助指数 +1

最好看看NPAR 和KPAR设置的介绍
https://www.nsc.liu.se/~pla/blog/2012/02/22/nparnsim/

你这个小集群这俩可以用默认值。
还有你改一下IBRION=1 OR 2 试试，先用小一点的k点坐下测试

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路漫漫其修远兮

8楼2016-07-11 15:36:12

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2楼2016-07-10 19:37:04

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3楼2016-07-10 23:02:35

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3楼: Originally posted by 漫天飘雪 at 2016-07-10 23:02:35
用小体系测试一下

用少的K点，可以计算成功，但是大的K点计算，没有超内存，就报这个错误

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4楼2016-07-11 09:16:37

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8楼: Originally posted by hs0218 at 2016-07-11 15:36:12
最好看看NPAR 和KPAR设置的介绍
https://www.nsc.liu.se/~pla/blog/2012/02/22/nparnsim/

你这个小集群这俩可以用默认值。
还有你改一下IBRION=1 OR 2 试试，先用小一点的k点坐下测试

小的K点，可以计算成功的，但是我需要高K点计算的能量本征值

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9楼2016-07-11 16:30:16

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7楼: Originally posted by 朱全喜 at 2016-07-11 15:09:15
主要应该还是LREAL的设置问题
...

但是最好还是在倒空间计算吧，我也可以试试

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10楼2016-07-11 16:32:57

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