| 查看: 1818 | 回复: 7 | |||
[交流]
【求助成功】关于MS Discover 报错的原因？
|
|||
|
1.NOTE: Pressure and energy tail corrections will be added to all subsequent energy evaluations 2.Error: Miscellaneous: Error encountered in routine analysis_main: 第一个是错误吗？会不会影响MSD 和RDF的计算？ 第二个报错了，是哪里出了问题？ 3.overflow 了，什么原因呢？ 是不是有溢出啊？ 4.Animation error: Cannot operate upon infinite SymmetrySystem. 是什么错了呢？ 5.Animation error: 找不到元素  哈哈，不知道改的对不对 [ Last edited by 5858797 on 2011-4-2 at 15:38 ] |
回复此楼» 猜你喜欢
基金和生小孩
已经有26人回复
-
请问教育部人文社科难度大吗
已经有12人回复
-
24申博-一篇AEM一作，一篇二作求带走
已经有6人回复
-
287求调剂
已经有12人回复
-
浙江海洋大学 船舶与海运学院 交通运输专硕 （交通信息工程及控制）接收调节
已经有7人回复
-
322求调剂
已经有5人回复
-
粗产品在甲醇中回流2次是啥意思？
已经有9人回复
-
329求调剂
已经有7人回复
-
2024博士招生-9月入学
已经有20人回复
-
迟国泰通过向学生发放劳务费再回收的方式套取科学基金重点项目
已经有3人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- MS discover 计算出错，请高手指点一下
已经有4人回复
- ms中discover在做优化计算时输出文件的顺序问题
已经有9人回复
- ms中导入含几个氨基酸残基的文件，用discover做minimization出错
已经有4人回复
- 【求助】ms discover怎样修改inp文件实现淬火，修改后的inp文件怎么运行
已经有7人回复
- 【求助】关于MS#2和#3的错误问题
已经有3人回复
- 【求助】MS运行报错 The job has failed. Download any results generated so far?
已经有19人回复
- 【求助】ms中discover里面模拟中的截断半径是系统默认的还是需要自己设置？怎么设置？
已经有16人回复
- 【求助】MS discover 能加水溶液吗，
已经有27人回复
» 抢金币啦！回帖就可以得到:
-
香港科技大学光电子国家重点实验室（SKL）招收博士研究生/博士后
+2/130
-
关于合金粉末辊压过程的模拟
+1/91
-
晨辰生物MSBIO提供酪酰胺信号放大(TSA)试剂盒及酪胺染料系列
+1/87
-
香港科技大学光电子国家重点实验室（SKL）招收博士研究生/博士后
+1/80
-
化学、环境、材料专业看过来！★上海★美丽高校！985级科研平台！调剂速来！！
+1/38
-
天津大学无人驾驶汽车交叉研究中心招收能源动力非全硕士带薪培养
+1/33
-
香港科技大学全奖招收博士/博士后，光子、纳米材料、液晶显示方向
+1/31
-
香港科技大学全奖招收博士/博士后，光子、纳米材料、液晶显示方向
+1/30
-
祈福国自然
+1/20
-
GB/T??14491-2015
+1/20
-
知行合一
+1/16
-
某知名化工企业税前30万的先进技术中心博士
+1/13
-
25年毕业，求助各位老师、学长学姐，申请海外robotics相关phd有好的意见吗？
+1/12
-
太原科技大学环境与资源学院083000环境科学与工程，085701环境工程有少量名额
+1/10
-
求孟鲁司特中间体工艺
+1/9
-
广东省人民医院（广东省医学科学院）Maria Pia Cosma教授团队诚聘科研型博士后
+1/6
-
澳大利亚 悉尼科技大学 (UTS) 招收全奖博士生，CSC双学位博士 (2025)
+1/5
-
求调剂，物理学325分，一志愿985大连理工
+1/3
-
小白求指点
+1/3
-
专利申请求助
+1/1
+2/130
2楼2010-11-11 11:18:48
3楼2010-11-11 14:04:26
★ ★ ★ ★ ★
sunyang1988(金币+5):辛苦了，很详细 2010-11-11 14:27:45
5858797(金币+2): 2010-11-12 12:21:01
sunyang1988(金币+5):辛苦了，很详细 2010-11-11 14:27:45
5858797(金币+2): 2010-11-12 12:21:01
|
Overflow问题表示计算过程中临时数据存储空间不足引起的，你在计算的过程中采用的是Fluctuation模式，而不是Static模式，Discover提供了两种Mechanical Properties calculation modes，Static和Dynamical。前者计算过程中只需要部分Configurations的原子坐标和晶格常数，二后者计算包含了 Trajectory文件中各个Configs坐标文件，因此如果采用Fluctuation模式坐标文件会很大，这些数据必须要存储起来以便后面的计算用。在这个过程中就存在Overflow问题。下面的文字写的很清楚： “The input data required by the static and dynamic methods consist of sets of coordinates of one or more configurations stored in archive (.arc) or history (.his) files. In contrast, the input data required by the fluctuation formula option consist of cell parameters and stresses associated with frames in a trajectory. This information is always contained in history files and can also be saved in .tbl files using the Discover print table output option during dynamics. There is currently no way to generate .tbl files from the GUI. This must be done by adding BTCL commands to the .inp file for Discover. When many frames must be analyzed (say 1000-10000), the table file option is usually the only practical choice, since the resulting files are significantly more compact than history files (which will contain unwanted coordinate, velocity, and other information for all atoms). Table files should be set up to record instantaneous values (see Types of structures analyzed for further details).“ 计算Elastic Constants过程如下，在Discover中采用了13个优化步骤，1个优化步骤是初始静态结构优化，其余12个优化是弹性常数计算，包含了3个 Tensor Stress和3个SHear Stress，初始优化计算一般是1000次，后续的应变晶胞优化采用了拉伸和压缩两种模式，幅度位0.005之间。如果是Static 计算，一般认为材料是各向同性假设。 Elastic Properties (static) for 1 frameIf only a single frame is analyzed, the .out file contains the matrix of coefficients (in GPa), plus a summary of the Poisson's ratio and the various moduli (Young's, bulk, shear, and the two Lamé constants) calculated assuming the material to be isotropic. Elastic Properties (static) for 2 or more framesIf more than a single configuration has been analyzed, the .out file contains averages and standard deviations for all the elastic constants. The output produced by the program will also include a .tbl file containing histograms of the moduli, plus a table specifying elastic constants for each frame analyzed. If you wish to see the matrix coefficients for each frame, you will need to view the .tbl file with a text editor. The file consists of a header section which describes the columns of the following data section. The matrix coefficients can be found in columns 9 through 21. Column 9 gives the frame number and the subsequent columns are C11,C22,C33,C12, C21,C13,C31,C23,C32,C44,C55 and C66. If you wish to see the matrix coefficients for each frame, you will need to view the .tbl file with a text editor. The file consists of a header section which describes the columns of the following data section. The matrix coefficients can be found in columns 9 through 21. Column 9 gives the frame number and the subsequent columns are C11,C22,C33,C12, C21,C13,C31,C23,C32,C44,C55 and C66. For each configuration submitted for elastic constants calculation by the fluctuation approach, both Eq. 126 and Eq. 127 are applied to obtain stiffness coefficients using the strain-strain and stress-strain correlation methods, respectively. The .out file is similar to that produced by the static method above, except that it contains two sets of stiffness coefficients; one for each fluctuation formula. In addition, the various moduli computed assuming the material to be isotropic are again provided. Finally, in this case, relevant quantities which need to be examined graphically are those pertinent to convergence of each fluctuation formula. Consequently, the .tbl file generated by the analysis contains running averages of the appropriate quantities <εi εk> and <εiεj> in the fluctuation formulas. For each configuration submitted for analysis using the molecular dynamics method of estimating mechanical properties, a total of three loading experiments are performed, in which a uniaxial tensile stress is applied stepwise along the x, y, or z directions. For each loading direction, constant stress dynamics is performed as a series of up to 10 stages, each of duration 1 ps. At the end of each stage, values of the internal stress tensor and of the strain tensor are recorded. Before continuing on to the next stage, the applied (external) stress is incremented by a predefined amount (0.05 GPa, or 500 bar). An experiment for any given pulling direction stops when the strain in that direction exceeds 0.2, or when all 10 stages have been completed, whichever occurs first. When all three loading experiments are completed, the recorded stress-strain data are averaged for all three directions. The Young's modulus and Poisson's ratio are computed using a least-squares fit to the averaged tensile stress vs. tensile strain, and to the (negative) average lateral strain vs. tensile strain. The .out file contains a summary of the average Young's modulus and Poisson's ratio, plus values of the bulk and shear moduli derived therefrom according to Eq. 122 through Eq. 125. In addition, a .tbl file is produced containing the averaged stress/strain and lateral strain/tensile strain plots. If more than a single configuration has been analyzed, the output represents averages over the logical trajectory, in addition to averages over loading directions. Finally, it should be noted that if the structure analyzed according to the molecular dynamics approach was originally obtained from an .arc or .car file, then the results refer to a temperature of 298 K. Otherwise (for example, if the structure was obtained from a .his file), the results refer to the same temperature as the simulation that generated the .his file. 总之Overfolw是动态存储不足引起的，实际上既然overflow了，那么Trajectory的坐标文件都没有保存，整个计算就是失败了，因此输出结果是0是正常的。计算结果不可靠是势函数问题。详细的你可以看看Discover Help files，里面又更加明确的解释！ 具体贴：http://202.117.30.253/bbs/viewth ... &extra=page%3D1 |
4楼2010-11-11 14:20:08
6楼2011-04-02 12:29:52
7楼2013-08-26 09:50:52
8楼2016-11-20 20:39:42
简单回复
2011-03-29 15:55
回复
5858797(金币+3): 谢谢帮忙顶，呵呵 好人一个 2011-03-29 18:24:50
