| 查看: 2430 | 回复: 12 | |||
[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
博士生招生, 材料模拟方向，University of South Carolina
已经有2人回复
-
澳大利亚南昆士兰大学量子点课题组招收博士生
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有271人回复
-
博士生招生, 材料模拟方向，University of South Carolina
已经有0人回复
-
Tc数据拟合
已经有1人回复
-
求相关合成条件
已经有12人回复
-
韩国釜山大学储能电池与功能材料实验室诚招博后（电池/电化学/器件制备/MOF合成）
已经有187人回复
-
祈福！
已经有79人回复
-
2027春季申博自荐
已经有6人回复
-
散金求好运
已经有25人回复
-
博士生招生, 材料模拟方向，University of South Carolina
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:
-
散金祈福
+3/1149
-
每年这时候我都再仔细读一遍《范进中举》
+1/575
-
华西生物制药研究院招聘科研助理
+2/474
-
散尽家财，祈求中标。
+5/415
-
散金求好运
+1/277
-
山东征女友，坐标济南
+1/91
-
哈尔滨工业大学（校本部）电子与信息工程学院2027级博士招生
+1/80
-
上海交通大学张航课题组招聘博士后（电化学能量存储与转换）
+1/79
-
坐标北京诚征男友
+1/66
-
上海交通大学张航课题组招聘博士后（电化学储能）
+1/45
-
武汉，诚征男友，不异地，年龄大了
+1/40
-
5年了，散金祈愿面上得中，愿望成真再散十倍
+1/26
-
老虫友
+1/13
-
中国科学院生态环境研究中心环境工程相关方向招收保送硕士和联合培养博士和硕士研究生
+1/4
-
北京理工大学-集成电路与电子学院杰青团队-招博士后
+1/3
-
27推免-广州医科大学封红亮教授招收精神医学应用心理学推免生
+1/3
-
出全新蔡司 Plan?APOCHROMAT 20×/0.8 平场复消色差物镜
+1/3
-
北理工集成电路杰青团队 | 诚招科助理
+1/2
-
中国科学院生物物理研究所田勇课题组招聘联合培养生
+1/2
-
南京工业大学段金贵团队：分子纳米线组装策略，攻克高温下C2H2/CO2分离难题
+1/1
2楼2011-03-14 21:42:46
3楼2011-03-17 22:11:32
4楼2011-03-25 23:28:44
5楼2011-03-26 01:42:30
6楼2011-03-26 04:42:54
7楼2011-03-30 16:45:49
8楼2011-03-30 17:02:06
9楼2011-03-31 17:20:46
10楼2011-04-01 01:34:35
11楼2011-04-18 15:37:10
12楼2011-04-18 19:22:47
13楼2011-04-18 22:14:58
