24小时热门版块排行榜

返回列表

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

二区期刊Molecules征稿，欢迎投稿已经有24人回复
中国科学院大连化物所低碳战略中心发布RCESBot 科研智能体已经有0人回复
物理化学论文润色/翻译怎么收费? 已经有115人回复
求助文献已经有0人回复
招计算化学博士，要求本或研的学位计算机相关，英语六级，第一作者SCI或第一专利授权已经有0人回复
求助文献已经有2人回复
双一流高效天津工业大学博士第二批招生已经有11人回复
请问一下大家，那里有LaSrCoO3（钙钛矿相，纯相）样品呀，想要购买几公斤已经有0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

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！