版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

guodonglin

至尊木虫 (职业作家)

应助: 43 (小学生)
金币: 30571.9
红花: 9
帖子: 3682
在线: 1130.6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]#

回复此楼

» 猜你喜欢

售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急已经有5人回复
售SCI文章，我:8O.5.5.1O.54,科目全,可十急已经有4人回复
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急已经有5人回复
我就是申请一个面上项目而已，这评审意见是按照杰青的条件评的吧？已经有4人回复
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急已经有4人回复
有多少人是今天查系统知道结果的？已经有18人回复
国自然评审意见已经有15人回复
为什么资助数各大高校都创新高，自己申请怎么就这么难已经有13人回复
国自然面上复盘~欢迎讨论已经有14人回复
系统查不到已经有11人回复

1楼 2016-07-10 19:30:02

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

回帖支持 ( 显示支持度最高的前 50 名 )

朱全喜

新虫 (小有名气)

应助: 19 (小学生)
金币: 2977.9
红花: 12
帖子: 205
在线: 132.6小时
虫号: 1972785
注册: 2012-09-04
性别: GG
专业: 理论和计算化学

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

发自小木虫Android客户端

赞一下(2人)

回复此楼

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

版主 (著名写手)

应助: 71 (初中生)
贵宾: 0.058
金币: 13671.6
散金: 497
红花: 29
沙发: 1
帖子: 2070
在线: 753.8小时
虫号: 4083004
注册: 2015-09-18
专业: 理论和计算化学
管辖: 第一性原理

【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

赞一下(1人)

回复此楼

愿不负最苦的时光

5楼2016-07-11 09:22:26

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

guodonglin

至尊木虫 (职业作家)

应助: 43 (小学生)
金币: 30571.9
红花: 9
帖子: 3682
在线: 1130.6小时
虫号: 1152212
注册: 2010-11-21
专业: 半导体材料

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

赞一下(1人)

回复此楼

6楼2016-07-11 09:37:00

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

hs0218

金虫 (正式写手)

DDr.

1ST强帖: 1
应助: 290 (大学生)
金币: 874.6
红花: 39
帖子: 923
在线: 383.9小时
虫号: 1236662
注册: 2011-03-17
性别: GG
专业: 金属结构材料

【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

赞一下(1人)

回复此楼

路漫漫其修远兮

8楼2016-07-11 15:36:12

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

普通回帖

obaica

禁言 (著名写手)

本帖内容被屏蔽

2楼2016-07-10 19:37:04

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

漫天飘雪

版主 (知名作家)

认真做事，踏实做人

1ST强帖: 1
应助: 362 (硕士)
贵宾: 0.108
金币: 16528.7
散金: 13945
红花: 392
沙发: 2
帖子: 5768
在线: 2314.2小时
虫号: 914852
注册: 2009-11-27
性别: GG
专业: 材料物理化学
管辖: 第一性原理

用小体系测试一下

发自小木虫IOS客户端

赞一下

回复此楼

http://blog.sciencenet.cn/u/pfliu89

3楼2016-07-10 23:02:35

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

guodonglin

至尊木虫 (职业作家)

应助: 43 (小学生)
金币: 30571.9
红花: 9
帖子: 3682
在线: 1130.6小时
虫号: 1152212
注册: 2010-11-21
专业: 半导体材料

引用回帖:

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

赞一下

回复此楼

4楼2016-07-11 09:16:37

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

guodonglin

至尊木虫 (职业作家)

应助: 43 (小学生)
金币: 30571.9
红花: 9
帖子: 3682
在线: 1130.6小时
虫号: 1152212
注册: 2010-11-21
专业: 半导体材料

引用回帖:

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

赞一下

回复此楼

9楼2016-07-11 16:30:16

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

guodonglin

至尊木虫 (职业作家)

应助: 43 (小学生)
金币: 30571.9
红花: 9
帖子: 3682
在线: 1130.6小时
虫号: 1152212
注册: 2010-11-21
专业: 半导体材料

引用回帖:

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

赞一下

回复此楼

10楼2016-07-11 16:32:57

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 guodonglin 的主题更新

返回列表

最具人气热帖推荐 [查看全部]		作者	回/看	最后发表

[教师之家] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +3	ASdOkHsho7FD 2026-08-28	5/250	2026-08-29 06:21 by gy1nBQXYQJqL
[考研] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +3	ASdOkHsho7FD 2026-08-28	5/250	2026-08-29 05:13 by gy1nBQXYQJqL
[基金申请] 国自然评审意见 +11	wangmingqi 2026-08-28	15/750	2026-08-29 00:17 by fangyl2005
[基金申请] 为什么资助数各大高校都创新高，自己申请怎么就这么难 +12	Kittylucky 2026-08-27	13/650	2026-08-29 00:04 by superceng
[基金申请] 国自然面上复盘~欢迎讨论 (金币+15) +13	晴天加油 2026-08-26	14/700	2026-08-28 18:36 by huagongfeihu
[基金申请] 系统查不到 +11	董八千 2026-08-26	11/550	2026-08-28 18:06 by Leogzhya
[基金申请] 基金系统什么内容也没有 30+4	winsaint 2026-08-27	9/450	2026-08-28 11:06 by maolC
[基金申请] 怎么查啊 +6	huang1991js 2026-08-26	6/300	2026-08-28 08:42 by winsaint
[基金申请] 哪位高人中了，把查询到的截图贴出来让我看看，让我长长见识 +5	yuleib84 2026-08-26	6/300	2026-08-28 00:02 by yudaoqian88
[基金申请] 申请删除本帖 +6	lyz123lyz 2026-08-27	7/350	2026-08-27 17:31 by 宁静致远sy
[基金申请] 基金未中，这种答复是模板吗？ +5	zhaosm1982 2026-08-27	6/300	2026-08-27 16:00 by lfy8008
[基金申请] 为什么国际(地区)合作与交流项目没有放榜？ 10+3	majunge000 2026-08-26	11/550	2026-08-27 08:42 by 北京莱茵编辑
[基金申请] 能否退出参与的面上项目解除限项 +23	koalala 2026-08-24	26/1300	2026-08-26 14:29 by 宝贝虫子
[基金申请] 国合里面能看到了 +7	一怀馨秋 2026-08-26	7/350	2026-08-26 11:23 by zhaosm1982
[基金申请] 系统进不去 +4	yanglien 2026-08-26	5/250	2026-08-26 11:10 by wenfengw83
[基金申请] 明天应该可查了！？ +6	chengyan1220 2026-08-23	6/300	2026-08-25 19:45 by zfd97
[基金申请] 某些机构，以效率低为荣，以效率低作为存在感 +9	yuleib84 2026-08-25	10/500	2026-08-25 17:14 by alexon
[基金申请] 如果此刻你正在为国基感到焦虑，不妨来听听这首《基金之外》 +8	scalable 2026-08-24	8/400	2026-08-25 12:52 by jnhyjjm
[基金申请] 没有任何消息-是不是就凉了 +9	图啦图啦 2026-08-24	10/500	2026-08-25 11:59 by 南海小哥
[教师之家] 跳槽后在研项目怎么办？ +5	简单化xn 2026-08-22	10/500	2026-08-23 12:38 by 简单化xn