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

汕头大学化学招调剂，相关内容如下。已经有4人回复
求助火焰封管的时候管子炸了已经有1人回复
物理化学论文润色/翻译怎么收费? 已经有191人回复
已知面上挂了，小学校实验方向无平台，感觉太难了已经有26人回复
求助各位大佬，球球了，在这科萨头已经有0人回复
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？已经有2人回复
半透性容器进行高湿或者低湿研究已经有0人回复
Chemical Bonding at Surfaces and Interfaces,最经典的一本表面上化学相互作用教材已经有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

有没有人知道原因？

[ Last edited by ywfsxh on 2011-3-31 at 17:18 ]

赞一下

回复此楼

8楼2011-03-30 17:02:06

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