| 查看: 5938 | 回复: 11 | |||
| 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 | |||
longwei1221铁虫 (小有名气)
|
[求助]
forcite做动力学计算出错了，哪位帮忙看一下是什么原因
|
||
|
我想计算水的自扩散系数，用几种方法都出错了。下面是其中一种使用forcite来计算的结果，哪位看看什么参数设置错误导致中断的？ 我分两种方法建模，一个是用AC模块设置密度为1，另外一种是直接建模用forcite的几何优化来建模再做动力学模拟。同时在计算动力学我也尝试了discovery和forcite，结果都中断失败了，不知道什么原因，哪位帮忙看一下吧，谢谢啦！ 下面分别是forcite和discovery的错误提示。另外如果谁知道计算扩散系数方法，麻烦告知一声，不胜感激，我愿意奉送全部的金币 Forcite ------- Task : Dynamics Version : 5.0 Build date : Oct 22 2009 Host : meilongwei-PC Threads : Parallel 3 Operating system : Windows Task started : Tue Oct 23 16:48:46 2012 ---- Dynamics parameters ---- Ensemble : NPT Temperature : 293.00 K Control method : Velocity Scale Temp. difference : 10.00 K Pressure : 0.00010 GPa Control method : Andersen Cell time constant : 1.0000000 ps Timestep : 10.00 fs Number of steps : 1000000 Duration : 10000 ps Initial velocities : Random Random number seed : 1350982127 ---- Energy parameters ---- Forcefield : Universal Electrostatic terms: Summation method : Atom based Truncation method : Cubic spline Cutoff distance : 15.5 A Spline width : 1 A Buffer width : 0.5 A van der Waals terms: Summation method : Atom based Truncation method : Cubic spline Cutoff distance : 15.5 A Spline width : 1 A Buffer width : 0.5 A Dynamics calculation - Aborting dynamics. An unphysical integration step (>100 Angstroms) has been detected. Try reducing the time step or relaxing the structure first. discovery错误提示 DISCOVER Molecular Simulation Program Version: 2009.1 Build: Oct 22 2009 Date: Tue Oct 23 15:49:33 2012 User Name: MEILONGWEI-PC$ Host Name: meilongwei-PC Host Type: Windows Threads: 1 --------------------------------------------------------------- Checked out license feature: MS_discover_MP --------------------------------------------------------------- randomSeed is set to 978573 Line 7:BTCL> autoEcho off --------------------------------------------------------------- Checked out license feature: MS_compass_MP --------------------------------------------------------------- INPUT FILES ___________ File Type Name --------- ---- Forcefield C:\PROGRA~1\Accelrys\MATERI~1.0\etc\Gateway\..\..\share\Discover\res/compass.frc Molecular data Molecule1.mdf Coordinate Molecule1.car Periodic Boundary Conditions ____________________________ Length (A) Angle (degrees) ---------- --------------- a 10.61650 alpha 90.00000 b 10.61650 beta 90.00000 c 10.61650 gamma 90.00000 MOLECULAR TOPOLOGY __________________ Number of molecules: 40 Number of residues: 40 Number of atoms: 120 (asymmetric unit: 120) Number of atom types: 3 Number of bonds: 80 Number of consolidated angles: 40 FORCEFIELD OPTIONS __________________ Filename : compass.frc Definition name : cff91 Version : 2.8 Last modification date : 3/6/2007 # of automatic parameters : 0 NONBOND ENERGY CUTOFFS ______________________ Cutoff (A) Spline Width (A) Buffer Width (A) vdW 9.50 1.00 0.50 Coulomb -- -- -- NONBOND ENERGY EWALD PARAMETERS _______________________________ Accuracy (kcal/mol) Update Width (A) vdW -- -- Coulomb 0.01000000 1.00 Summation method for vdW : Atom based Summation method for Coulomb : Ewald Dielectric : 1.00 NOTE: Pressure and energy tail corrections will be added to all subsequent energy evaluations MOLECULAR DYNAMICS __________________ Ensemble : NPT Temperature : 293.00 K Control Method : Andersen, Collision frequency is every 68 steps Pressure : 0.0001 GPa Stress : Sxx = 0.0000 GPa Syy = 0.0000 GPa Szz = 0.0000 GPa : Syz = 0.0000 GPa Sxz = 0.0000 GPa Sxy = 0.0000 GPa Control Method : Berendsen , tau = 0.1443 psec , compressibility = 0.5000 Timestep : 1.00 fs Duration :1000000.00 fs Integration Method : Velocity Verlet Initial Velocities : Random Velocities from Boltzmann distribution Initial Temp. : 293.00 K Error: Dynamics: Energy difference between successive steps in dynamics is greater than the user defined variable DEVIATION, 5000.000 invoked from within "dynamics \ time = 1000000.00 \ timestep = 1.00 \ initial_temperature = 293.00 \ ensemble = NPT \ temperature_control_method = ande ..." Total time used by DISCOVER: 24 mins 7.05 secs (1447.05 secs) Completion date: Tue Oct 23 16:13:41 2012 Exiting Discover: An ERROR has occurred! |
回复此楼» 收录本帖的淘帖专辑推荐
 分子模拟 |
» 猜你喜欢
有多少人是今天查系统知道结果的？
已经有18人回复
-
怎么查啊
已经有6人回复
-
基金系统什么内容也没有
已经有8人回复
-
为什么资助数各大高校都创新高，自己申请怎么就这么难
已经有10人回复
-
国自然面上复盘~欢迎讨论
已经有12人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有3人回复
-
哪位高人中了，把查询到的截图贴出来让我看看，让我长长见识
已经有6人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有4人回复
-
面上合作单位盖章
已经有5人回复
-
导师吐槽：我怎么摊上了这么个极品研究生！
已经有7人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 用MS中的Forcite计算冰，结果发现温度波动异常的大，感觉像做周期性的震荡衰减
已经有6人回复
- 【讨论】discover或者forcite计算扩散系数
已经有5人回复
- 【求助】MS forcite动力学问题
已经有13人回复
- 【求助成功】MS模拟MCM-41过程中forcite filed计算的问题
已经有12人回复
wangzhikun
金虫 (小有名气)
- 应助: 2 (幼儿园)
- 金币: 783.5
- 散金: 62
- 红花: 2
- 帖子: 151
- 在线: 110.9小时
- 虫号: 1253117
- 注册: 2011-04-02
- 性别: GG
- 专业: 高分子材料结构与性能
5楼2012-10-24 16:25:00
wangzhikun
金虫 (小有名气)
- 应助: 2 (幼儿园)
- 金币: 783.5
- 散金: 62
- 红花: 2
- 帖子: 151
- 在线: 110.9小时
- 虫号: 1253117
- 注册: 2011-04-02
- 性别: GG
- 专业: 高分子材料结构与性能
2楼2012-10-23 19:54:35
longwei1221
铁虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 116.8
- 散金: 128
- 红花: 20
- 帖子: 191
- 在线: 81.7小时
- 虫号: 1439584
- 注册: 2011-10-12
- 性别: GG
- 专业: 核技术及其应用
|
麻烦帮忙看一下这个错误是什么原因导致的好吗？被告知能量太大，不知道该如何设置可以减小这个能量 Forcite ------- Task : Dynamics Version : 5.0 Build date : Oct 22 2009 Host : meilongwei-PC Threads : Parallel 3 Operating system : Windows Task started : Wed Oct 24 10:17:10 2012 ---- Dynamics parameters ---- Ensemble : NPT Temperature : 300.00 K Control method : Andersen Collision ratio : 1.0000000 Pressure : 0.00010 GPa Control method : Andersen Cell time constant : 1.0000000 ps Timestep : 1.00 fs Number of steps : 1000000 Duration : 1000 ps Initial velocities : Random Random number seed : 1351045030 ---- Energy parameters ---- Forcefield : Universal Electrostatic terms: Summation method : Atom based Truncation method : Cubic spline Cutoff distance : 18.5 A Spline width : 1 A Buffer width : 0.5 A van der Waals terms: Summation method : Atom based Truncation method : Cubic spline Cutoff distance : 18.5 A Spline width : 1 A Buffer width : 0.5 A ---- Thermostat ---- Andersen collision period: every 222 steps. Dynamics calculation - Deviation in total energy (2.21112e+012) between successive steps was greater than the specified maximum (5000). Task terminated : Wed Oct 24 10:17:17 2012 Total CPU time used by Forcite: 4 seconds (3.82s) Termination status : Error |
3楼2012-10-24 10:20:38
huangshuang1
木虫 (著名写手)
- 应助: 6 (幼儿园)
- 金币: 2762.2
- 帖子: 2263
- 在线: 464小时
- 虫号: 1886296
- 注册: 2012-07-10
- 性别: MM
- 专业: 机械动力学
4楼2012-10-24 10:29:46
30
