| 查看: 2128 | 回复: 3 | ||
| 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 | ||
[求助]
每次计算都在这个位置自己停止计算，也不出错 已有2人参与
|
||
|
输入文件：%chk=ts.chk %mem=5500mb %nprocs=12 # b3lyp/genecp opt=(calcfc,ts,noeigen,maxcycle=200) freq=noraman opt 0 2 C 0.00000000 0.00000000 0.00000000 C 1.55403946 0.00000000 0.00000000 C 2.01179457 1.49709871 0.00000000 C 2.28378958 0.56643975 -1.22718965 C 0.73554071 2.24938769 -0.15632848 C -0.35318722 1.47291420 -0.23526170 C -0.71160089 -1.04938450 -0.90871230 C -2.22377893 -1.08299278 -0.59573130 C -0.48265368 -0.86620899 -2.42114356 C 2.20569042 -1.05543925 0.87129850 C 3.64210763 0.11885955 -1.60148147 C 4.04658396 -0.08707375 -2.86605081 C 3.09849196 1.99887787 0.86390333 C 3.00478471 3.07022617 1.66702123 O 0.37662701 3.99255407 -0.73056809 C -0.62353534 4.71664630 -0.80490658 C -0.67816460 6.12185160 -0.25214472 O -1.88182826 4.20924284 -1.23298076 H -0.30270425 -0.26499257 1.02950953 H 1.66381406 0.81754328 -2.08111192 H -1.36797303 1.82052934 -0.38224164 H -0.29863324 -2.03165397 -0.62649032 H -2.71528592 -1.89695533 -1.14209724 H -2.40752372 -1.23514032 0.47487402 H -2.71046076 -0.14498934 -0.89031013 H -1.07893184 -1.59550998 -2.98356493 H 0.56567064 -1.01185887 -2.69647241 H -0.78665615 0.13632146 -2.74734840 H 1.83155710 -0.98511149 1.89997871 H 1.97268356 -2.06191524 0.49836238 H 3.29470838 -0.96859036 0.91146251 H 4.35463675 -0.06303254 -0.79909466 H 5.05178007 -0.42592967 -3.09669420 H 3.38054237 0.06216408 -3.71218545 H 4.02679213 1.43037900 0.85331405 H 3.83198858 3.36906125 2.30398364 H 2.10413926 3.67394664 1.70577387 H -1.21985934 6.09958703 0.70478947 H -1.22759091 6.78733862 -0.92156050 H 0.33346424 6.49460082 -0.07787771 Au 2.13663192 5.77001442 -0.95569932 H 4.62339595 3.39259392 -7.60692283 C 3.93407573 2.70822859 -7.09992398 C 2.86997686 3.48674503 -6.29016301 H 4.52583238 2.05728991 -6.44500941 H 3.45519751 2.07731079 -7.85846973 C 3.51924481 4.43954113 -5.28942018 C 1.87588345 2.51413678 -5.61929906 H 2.30228105 4.10505379 -7.00087100 C 4.29276107 3.98084449 -4.21863558 C 3.41369411 5.81847831 -5.44699108 H 1.40651626 1.86529888 -6.36862910 H 1.08796280 3.05748088 -5.08933259 H 2.38404680 1.87289677 -4.88979551 C 4.96679452 4.84599779 -3.34077886 H 4.40951189 2.91166457 -4.06695284 C 4.03032930 6.74806310 -4.58556400 H 2.84278445 6.20127598 -6.28970720 C 5.90768544 4.10997285 -2.36045833 C 4.81502541 6.26293363 -3.49898719 C 3.73218611 8.20884671 -5.00883529 H 5.52700674 3.07989178 -2.34755447 C 7.35445322 4.01899636 -2.91172621 C 5.91238404 4.55858627 -0.88971147 C 5.66101828 7.20291240 -2.66280709 C 4.66050868 9.35403918 -4.56193851 C 2.24736769 8.54622274 -4.70173686 H 3.81582903 8.19196757 -6.10637058 H 7.94210882 3.32121192 -2.30180640 H 7.36113321 3.65625812 -3.94580841 H 7.85714149 4.99047184 -2.88388324 H 6.44706654 3.81212243 -0.28848152 H 4.89233335 4.62835844 -0.50078859 H 6.41537718 5.51714183 -0.74702581 C 6.95711556 7.44284990 -3.17252370 C 5.30099947 7.85602887 -1.45199563 H 4.34335352 10.27420561 -5.06855112 H 5.70160995 9.16470558 -4.83632082 H 4.63115384 9.54234702 -3.48642786 H 1.57116995 7.88923661 -5.25792685 H 2.02035903 8.41129223 -3.64064606 H 2.02078626 9.58275027 -4.98111952 C 7.87656045 8.27759179 -2.53695002 H 7.23163427 6.95765389 -4.10295388 C 6.23860048 8.70169288 -0.82342089 P 3.61220988 7.69052917 -0.57867833 C 7.51410244 8.91549274 -1.34923533 H 8.86107026 8.42926091 -2.96765903 H 5.97277768 9.20638993 0.09751327 C 4.00768625 7.80905727 1.31524111 C 2.72532942 9.36378351 -1.02690092 H 8.20907086 9.57267454 -0.83656906 C 4.97908019 6.70233255 1.77635492 C 2.69511222 7.76720028 2.13233473 H 4.48515363 8.78326018 1.48160797 C 3.30563161 10.62651773 -0.33407612 C 1.19300414 9.30018174 -0.86101267 H 2.93717584 9.43833912 -2.09785436 C 5.26679963 6.81943455 3.28882212 H 4.53245099 5.72123033 1.56995552 H 5.91772222 6.75094252 1.21402596 C 2.97665863 7.85311287 3.64937072 H 2.03334278 8.59048072 1.84033685 H 2.15726577 6.83649728 1.90535911 C 2.30250002 11.81581568 -0.38731115 H 3.54332936 10.43214533 0.71826500 H 4.24579324 10.90647608 -0.82494555 C 0.52943103 10.47646079 -1.63095395 H 0.93258719 9.35663808 0.20259965 H 0.80135651 8.34295308 -1.22112163 C 3.96791445 6.76975986 4.11411392 H 5.94635134 6.01373388 3.59549695 H 5.79124297 7.76664842 3.48927970 H 2.03016640 7.76538449 4.19781850 H 3.38718106 8.84689306 3.88678409 C 1.41261954 11.75473999 -1.64062964 H 1.66008431 11.79444686 0.50417318 H 2.85702814 12.76144606 -0.34744904 H -0.44250307 10.69636063 -1.17157779 H 0.32312587 10.16758953 -2.66322402 H 3.50328233 5.77924496 4.00008870 H 4.18982073 6.89303751 5.18204287 H 0.77834804 12.64752313 -1.70050402 H 2.04999258 11.76935419 -2.53634372 C H O P 0 6-31G **** Au 0 Lanl2dz **** Au 0 Lanl2dz 输出文件：1644 Defaulting to unpruned grid for atomic number 79. 1645 Defaulting to unpruned grid for atomic number 79. 1646 Defaulting to unpruned grid for atomic number 79. 1647 Defaulting to unpruned grid for atomic number 79. 1648 Defaulting to unpruned grid for atomic number 79. 1649 Defaulting to unpruned grid for atomic number 79. 1650 Defaulting to unpruned grid for atomic number 79. 1651 Defaulting to unpruned grid for atomic number 79. 1652 Defaulting to unpruned grid for atomic number 79. 1653 Defaulting to unpruned grid for atomic number 79. 1654 Defaulting to unpruned grid for atomic number 79. 1655 Defaulting to unpruned grid for atomic number 79. 1656 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1657 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1658 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1659 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1660 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1661 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1662 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1663 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1664 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1665 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1666 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1667 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1668 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1669 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1670 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1671 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1672 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1673 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1674 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1675 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1676 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1677 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1678 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1679 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1680 There are 375 degrees of freedom in the 1st order CPHF. 1681 372 vectors were produced by pass 0. 1682 AX will form 124 AO Fock derivatives at one time. 1683 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1684 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1685 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1686 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1687 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1688 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1689 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1690 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1691 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1692 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1693 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1694 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1695 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1696 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1697 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1698 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1699 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1700 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1701 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1702 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1703 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1704 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1705 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1706 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1707 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1708 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1709 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1710 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1711 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1712 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1713 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1714 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1715 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1716 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1717 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1718 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1719 372 vectors were produced by pass 1. 1720 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1721 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1722 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1723 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1724 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1725 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1726 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1727 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1728 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1729 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1730 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1731 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1732 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1733 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1734 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1735 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1736 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1737 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1738 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1739 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1740 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1741 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1742 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1743 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1744 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1745 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1746 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1747 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1748 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1749 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1750 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1751 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1752 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1753 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1754 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1755 PrismC: NFx= 2048 NFxT= 6 NFxU= 6. 1756 372 vectors were produced by pass 2. 计算了一晚上只有一个E（SCF Done），这该怎么处理啊，求指点啊 |
回复此楼» 猜你喜欢
请问哪里可以代烧带压力的炉子？
已经有6人回复
-
微纳hub，微纳加工的宝库
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有294人回复
-
关于合成MIL-125的求助
已经有0人回复
-
双非本硕光催化方向想读博，请各位老师看看我！
已经有2人回复
-
微纳加工里的 lift-off 工艺
已经有0人回复
-
瑞典林雪平大学范立洲课题组现招聘博士后、岗位制博士生
已经有0人回复
-
中国科大仿生界面材料科学全国重点实验室戴懿涛研究员/江雷院士团队招聘科研助理
已经有0人回复
-
中国科大仿生界面材料科学全国重点实验室戴懿涛研究员/江雷院士团队招聘科研助理
已经有0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
-
寻求物理化学学报最新的投稿模板！
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 20核工作站计算自动停止问题
已经有6人回复
- NEB的计算出现负值，测试的其他能量都比初始的00和终止的10低
已经有17人回复
- fortran程序在SSH计算中心上运行的问题！
已经有13人回复
- gaussian计算中出现错误，该怎么办？
已经有13人回复
- ELF计算无故停止
已经有9人回复
- vasp结构优化出现问题：算完一个离子步后就停止
已经有12人回复
- 如何实现fluent计算到某个参数实现自动停止
已经有3人回复
- 高斯计算终止后，无法再进行计算，急求解决方法
已经有5人回复
- 我在计算过程中出现了错误，想停止任务，qdel不管用了。。。。求助！
已经有6人回复
- ssh运算程序意外终止，但pc计算没问题
已经有11人回复
- vasp计算突然中途停止 没有报错提示
已经有12人回复
- vasp计算过渡态问题
已经有13人回复
- g09计算终止，没有错误信息
已经有5人回复
- 【求助】vasp计算出错，不知道问题出在哪里
已经有5人回复
- 【求助】Gaussian计算IRC程序不停止了，总是循环计算
已经有6人回复
- 【求助】Hse06计算时KPOINTS出错
已经有30人回复
3楼2014-01-06 09:06:57
枪下游魂
木虫 (著名写手)
- 应助: 718 (博后)
- 金币: 8336.9
- 散金: 175
- 红花: 80
- 帖子: 1498
- 在线: 542.6小时
- 虫号: 2620258
- 注册: 2013-08-28
- 专业: 理论和计算化学
2楼2014-01-06 08:36:29
hairan
木虫 (著名写手)
瞌睡木虫
- QC强帖: 3
- 应助: 61 (初中生)
- 贵宾: 1.06
- 金币: 4974.3
- 散金: 8072
- 红花: 44
- 帖子: 2901
- 在线: 733.4小时
- 虫号: 432069
- 注册: 2007-08-12
- 性别: GG
- 专业: 理论和计算化学
4楼2014-01-06 09:26:33
