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

ywfsxh

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 1173.8
帖子: 416
在线: 68.9小时
虫号: 834131

[交流] 【求助】GAMESS: spin contamination in ORMAS and segmentation fault

I try to calculate the ORMAS-CI of Oxygen molecular ion, below is my input file, when I use a simple basis N6-31, I find there are spin contamination in the results, when I choose more orbitals in the initial ROHF calculation, there will be a segmentation fault. I am not sure whether there is any error in my input file, or this is the problem of the code? Any suggestion is welcome. Thanks in advance!

Weifeng

$CONTRL SCFTYP=none CITYP=ORMAS RUNTYP=energy
  MULT=2 icharg=1 $END
!$SYSTEM TIMLIM=525600 MEMORY=2000000 $END
! $basis gbasis=n31 ngauss=6 $end
$guess guess=moread norb=18 $end
! $ciinp npflg(2)=2 $end
$CIDET ncore=2 nact=8 nels=11
nstate=10 PRTTOL=0.0  $END

$ormas nspace=1 mstart(1)=3 mine(1)=11
      maxe(1)=11 $end

$DATA
OXYGEN MOLECULE
C1    0
OXYGEN    8.0    -0.5613500000    0.0000000000    0.0000000000
N31    6

OXYGEN    8.0    0.5613500000    0.0000000000    0.0000000000
N31    6

$END
--- OPEN SHELL ORBITALS --- GENERATED AT Wed Mar 30 17:39:13 2011
OXYGEN MOLECULE
E(ROHF)=    -149.0464411711, E(NUC)= 30.1659784015, 8 ITERS
$VEC

----------------------------------------------------------------
SPIN CONTAMINATION

CI EIGENVECTORS WILL BE LABELED IN GROUP=C1
PRINTING CI COEFFICIENTS LARGER THAN  0.000000

STATE 1  ENERGY=    -149.1107026613  S=  0.53  SZ=  0.50  SPACE SYM=A

---------------------------------------------------------------------

SEGMENTATION FAULT

CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK       0.05 SECONDS.
PASS # 2 TOOK       0.06 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT =       154
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME =    0.14 TOTAL CPU TIME =       0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME=       0.4 SECONDS, CPU UTILIZATION IS  97.62%
DDI Process 0: trapped a segmentation fault (SIGSEGV).

   --------------------------------------------------
               DIRECT DETERMINANT ORMAS-CI
            PROGRAM WRITTEN BY JOE IVANIC
   --------------------------------------------------
EXTRA ORMAS STORAGE REQUIRES             222466 WORDS
(EXTRA ORMAS STORAGE INCLUDES THAT FOR MXXPAN = 20)
TOTAL ORMAS CALCULATION REQUIRES          253453 WORDS

INITIAL ORMAS VECTOR GUESS TIME :       0.1
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
unset echo
----- accounting info -----

[ Last edited by ywfsxh on 2011-3-31 at 17:17 ]

回复此楼

» 猜你喜欢

PbS量子点如何确定浓度已经有11人回复
200年来人们一直无法破解的难题：气液临界点状态方程已经有7人回复
物理化学论文润色/翻译怎么收费? 已经有253人回复
细胞培养，这22个细节一定要注意！（一）已经有0人回复
关于引力延迟下双星系统角动量不守恒的疑惑---求高手解答！已经有10人回复
CSC访学博后项目获批，外方学校暂停合作该怎么办？已经有51人回复
大湾区大学刘天辉课题组招收2026级博士生（与中山大学物理学院联合培养）已经有22人回复
PbS量子点紫外吸收已经有0人回复
比利时鲁汶大学与国家留学基金委共同资助博士研究生CSC-KU Leuven PhD Scholarship 已经有0人回复
伦敦大学学院Benjamin Moss博士招收人工智能、原位光谱、催化相关26年博士生已经有11人回复

» 本主题相关价值贴推荐，对您同样有帮助:

Drug Delivery Nanoparticles Formulation and Characterization 电子书已经有43人回复
哎，老板要投一篇综述到Progress in Materials Science,我觉得不靠谱呀已经有32人回复
siesta运行，forrtl: severe (174): SIGSEGV, segmentation fault occurred 已经有7人回复
求Forest Ecology and Management投稿经验已经有5人回复
【求助】什么是Segmentation fault? 已经有11人回复
【求助】Frontiers of Environmental Science and Engineering in China是SCI收录吗？已经有6人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2011-03-13 16:42:21

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

beefly

专家顾问 (职业作家)

★
小木虫(金币+0.5):给个红包，谢谢回帖
ywfsxh(金币+2): 2011-04-19 16:22:22

可能是初始轨道不好，试试闭壳层O2的HF计算，或者O2＋的CASSCF计算

另一个原因可能是nstate=10太大，需要先做10个根的CASSCF

赞一下(1人)

回复此楼

13楼2011-04-18 22:14:58

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

查看全部 13 个回答

ywfsxh

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 1173.8
帖子: 416
在线: 68.9小时
虫号: 834131

引用回帖:

Originally posted by ywfsxh at 2011-03-13 16:42:21:
我想计算两个态之间的transition moments，可是计算出错，也没有提示，哪位高手帮忙看一下input file，谢谢？同样的input file，如果 operat=hso1，或者hso2，程序就可以正常运行？这是为什么啊？是guess wavefun ...

哪位大侠指教一下啊！谢谢！

赞一下

回复此楼

2楼2011-03-14 21:42:46

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖