| 查看: 2600 | 回复: 12 | |||
| 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 | |||
[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
中科院大连化物所潘秀莲团队研发的OXZEO双功能催化剂
已经有0人回复
-
Materials Studio 版权求助
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有148人回复
-
中英对照版ORCA6.1.1版本manual
已经有0人回复
-
综述写作方法交流｜从选题到投稿前自查的学习路径
已经有5人回复
-
中国地质大学杨明教授组招收2027年博士能源化学、催化材料方向（每月5K+）
已经有56人回复
-
中国地质大学杨明教授组招收2027年博士能源化学、催化材料方向（每月5K+）
已经有58人回复
-
北京工业大学“能源环境协同催化”方向拟招收2027年“学术学位”和“专业学位”博士生
已经有0人回复
-
vaspkit+ifermi计算费米面积和费米速度报错
已经有0人回复
-
上海华东理工大学2027年海内外人才招聘
已经有1人回复
-
北京师范大学文理学院程成课题组招收2027级博士研究生（1-2名）
已经有55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
7楼2011-03-30 16:45:49
2楼2011-03-14 21:42:46
3楼2011-03-17 22:11:32
5楼2011-03-26 01:42:30
