| 查看: 2695 | 回复: 8 | |||
[交流]
最近用高斯计算a-Fe2o3晶体，总是出现l302.exe错误
|
|
最近用高斯计算a-Fe2o3晶体，总是出现l302.exe错误。应该是提示内存不够。我是用的是linux系统6G内存的。想问下计算这个构型需要多大的内存。希望不吝赐教！ %chk=/home/zhang/chk/afe2o3.chk %mem=1500mw %nprocshared=4 # opt freq b3lyp/6-31g(d) pbc temperature=293 nosymm Title Card Required 0 1 Fe 0.00000000 0.00000000 4.89319160 O 1.54112420 0.00000000 3.44300000 Fe 0.00000000 0.00000000 1.99280840 Fe 0.00000000 0.00000000 8.87880840 Fe 0.00000000 0.00000000 11.77919160 Fe 2.51900000 1.45434533 9.48385827 Fe 2.51900000 1.45434533 6.58347507 Fe 2.51900000 1.45434533 13.46947507 Fe 2.51900000 1.45434533 2.59785827 Fe 0.00000000 2.90869066 0.30252493 Fe 0.00000000 2.90869066 11.17414173 Fe 0.00000000 2.90869066 4.28814173 Fe 0.00000000 2.90869066 7.18852493 O -0.77056210 1.33465271 3.44300000 O 1.74843790 3.02838328 3.44300000 O 3.49687580 0.00000000 10.32900000 O -1.74843790 3.02838328 10.32900000 O 0.77056210 1.33465271 10.32900000 O 4.06012420 1.45434533 8.03366667 O 1.74843790 2.78899804 8.03366667 O 1.74843790 0.11969262 8.03366667 O 0.97787580 1.45434533 1.14766667 O 3.28956210 0.11969262 1.14766667 O 3.28956210 2.78899804 1.14766667 O 1.54112420 2.90869066 12.62433333 O -0.77056210 4.24334336 12.62433333 O -0.77056210 1.57403795 12.62433333 O -1.54112420 2.90869066 5.73833333 O 0.77056210 1.57403795 5.73833333 O 0.77056210 4.24334336 5.73833333 Tv 5.03800000 0.00000000 0.00000000 Tv -2.51900000 4.36303598 0.00000000 Tv 0.00000000 0.00000000 13.77200000 |
回复此楼» 猜你喜欢
厦门大学侯旭团队招聘青年教师、博士后及博硕士研究生
已经有2人回复
-
哈工大深圳 表界面物理化学方向（胶体与界面，光谱探测研究） 博士招生
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有97人回复
-
元素硫的化合价和氧化态
已经有1人回复
-
江苏科技大学2026年招聘启事
已经有1人回复
-
International Journal of Nanoscience属于中科院4区吗？
已经有0人回复
-
微纳hub，微纳加工的宝库
已经有0人回复
-
微纳加工里的 lift-off 工艺
已经有0人回复
-
面上再次挂了，太难了，躺也躺不了，倦也卷不过，小学校之殇！
已经有37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
» 抢金币啦！回帖就可以得到:
-
五大联赛看好哪支球队
+5/420
-
2026年财务管理、经济与信息技术国际会议 (FMEIT 2026)
+1/373
-
一点琐碎的家务事，却非常困扰我，让我内耗
+2/140
-
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
+1/96
-
山东征女友，坐标济南
+1/91
-
坐标北京诚征男友
+1/81
-
5年了，散金祈愿面上得中，愿望成真再散十倍
+1/43
-
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）
+1/34
-
出全新蔡司 Plan?APOCHROMAT 20×/0.8 平场复消色差物镜
+1/9
-
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
-
清华大学环境课题组招聘环境工作专业客座生研究生2-3名（应用导向）
+1/3
-
清华大学环境课题组招聘环境工作专业客座生研究生2-3名（应用导向）
+1/3
-
河海大学海洋环境污染与生态毒理学研究组招收2027级硕士生 及博士研究生
+1/3
-
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
-
南京医科大学-冯璋课题组-招收2027级生化与分子生物学专业博士和硕士研究生
+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
-
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
-
北理工集成电路杰青团队 | 诚招科助理
+1/2
-
北理工集成电路杰青团队 | 诚招科助理
+1/2
-
【产品测评分享】体外转录产量不理想、dsRNA 副产物高？T7 RNA 聚合酶实测体验
+1/1
|
Symmetry turned off by external request. Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry Fe12O18 Framework group C1[X(Fe12O18)] Deg. of freedom 84 Full point group C1 NOp 1 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 702 basis functions, 1752 primitive gaussians, 738 cartesian basis functions 228 alpha electrons 228 beta electrons nuclear repulsion energy 11621.5473368838 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F FOutLm= 100.00. Periodicity: 1 1 1 Max integer dimensions: 13 13 4 PBC vector 1 X= 9.5204 Y= 0.0000 Z= 0.0000 PBC vector 2 X= -4.7602 Y= 8.2449 Z= 0.0000 PBC vector 3 X= 0.0000 Y= 0.0000 Z= 26.0253 Recp vector 1 X= 0.1050 Y= 0.0606 Z= 0.0000 Recp vector 2 X= 0.0000 Y= 0.1213 Z= 0.0000 Recp vector 3 X= 0.0000 Y= 0.0000 Z= 0.0384 Generated k point mesh (from -Pi to Pi): K space mesh: X= 28 Y= 28 Z= 10 A half-cell shift: 0 Using k point mesh (from -Pi to Pi): K space mesh: X= 28 Y= 28 Z= 10 A half-cell shift: 0 CountK=T Total number of k points: 0 CountK=T Total number of k points: 3924 Out-of-memory error in routine STVDrv-2 (IEnd= 2166817603 MxCore= 524288000) Use %mem=2067MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e in /home/zhang/g09/l302.exe at Tue May 14 22:46:44 2013. Job cpu time: 0 days 0 hours 0 minutes 40.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
2楼2013-05-14 22:58:38
3楼2013-05-15 00:40:58
4楼2013-05-15 11:35:58
5楼2013-05-15 20:09:33
|
请问计算aFe2O3晶体真的这么耗内存吗？之前看过别人又算68个原子的。我这个才30个。而且1500MW已经不小吧？ 还有下面的错误，希望帮帮忙！！ %chk=/home/zhang/chk/afe2o3.chk %mem=1500mw %nprocshared=4 # opt freq b3lyp/6-31g nosymm pbc Title Card Required 0 1 Fe 0.00000000 0.00000000 4.89319160 O 1.54112420 0.00000000 3.44300000 Fe 0.00000000 0.00000000 1.99280840 Fe 0.00000000 0.00000000 8.87880840 Fe 0.00000000 0.00000000 11.77919160 Fe 2.51900000 1.45434533 9.48385827 Fe 2.51900000 1.45434533 6.58347507 Fe 2.51900000 1.45434533 13.46947507 Fe 2.51900000 1.45434533 2.59785827 Fe 0.00000000 2.90869066 0.30252493 Fe 0.00000000 2.90869066 11.17414173 Fe 0.00000000 2.90869066 4.28814173 Fe 0.00000000 2.90869066 7.18852493 O -0.77056210 1.33465271 3.44300000 O 1.74843790 3.02838328 3.44300000 O 3.49687580 0.00000000 10.32900000 O -1.74843790 3.02838328 10.32900000 O 0.77056210 1.33465271 10.32900000 O 4.06012420 1.45434533 8.03366667 O 1.74843790 2.78899804 8.03366667 O 1.74843790 0.11969262 8.03366667 O 0.97787580 1.45434533 1.14766667 O 3.28956210 0.11969262 1.14766667 O 3.28956210 2.78899804 1.14766667 O 1.54112420 2.90869066 12.62433333 O -0.77056210 4.24334336 12.62433333 O -0.77056210 1.57403795 12.62433333 O -1.54112420 2.90869066 5.73833333 O 0.77056210 1.57403795 5.73833333 O 0.77056210 4.24334336 5.73833333 Tv 5.03800000 0.00000000 0.00000000 Tv -2.51900000 4.36303598 0.00000000 Tv 0.00000000 0.00000000 13.77200000 输出如下 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry Fe12O18 Framework group C1[X(Fe12O18)] Deg. of freedom 84 Full point group C1 NOp 1 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 510 basis functions, 1524 primitive gaussians, 510 cartesian basis functions 228 alpha electrons 228 beta electrons nuclear repulsion energy 11621.5473368838 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F FOutLm= 100.00. Periodicity: 1 1 1 Max integer dimensions: 13 13 4 PBC vector 1 X= 9.5204 Y= 0.0000 Z= 0.0000 PBC vector 2 X= -4.7602 Y= 8.2449 Z= 0.0000 PBC vector 3 X= 0.0000 Y= 0.0000 Z= 26.0253 Recp vector 1 X= 0.1050 Y= 0.0606 Z= 0.0000 Recp vector 2 X= 0.0000 Y= 0.1213 Z= 0.0000 Recp vector 3 X= 0.0000 Y= 0.0000 Z= 0.0384 Generated k point mesh (from -Pi to Pi): K space mesh: X= 28 Y= 28 Z= 10 A half-cell shift: 0 Using k point mesh (from -Pi to Pi): K space mesh: X= 28 Y= 28 Z= 10 A half-cell shift: 0 CountK=T Total number of k points: 0 CountK=T Total number of k points: 3924 One-electron integrals computed using PRISM. NBasis= 510 RedAO= T NBF= 510 NBsUse= 509 1.00D-06 NBFU= 509 Not enough memory for dipole integrals, short by 3078358905 words. Harris functional with IExCor= 205 diagonalized for initial guess. RepCel: MaxNCR= 1543 NClRep= 1543 NMtPBC= 3973. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Dimensions of /B2/ exceeded in AtP2B2. Error termination via Lnk1e in /home/zhang/g09/l401.exe at Tue May 14 09:35:29 2013. Job cpu time: 2 days 16 hours 34 minutes 50.7 seconds. File lengths (MBytes): RWF= 43483 Int= 0 D2E= 0 Chk= 1 Scr= 1 没有查到过类似的错误，急呀！！ |
6楼2013-05-15 21:01:40
7楼2013-05-16 09:11:20
峰回路转18楼2013-05-16 22:45:33
9楼2013-05-17 13:25:54
