 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 5252 | 回復(fù): 11 | |||
| 當(dāng)前只顯示滿足指定條件的回帖，點擊這里查看本話題的所有回帖 | |||
longwei1221鐵蟲 (小有名氣)
|
[求助]
forcite做動力學(xué)計算出錯了，哪位幫忙看一下是什么原因
|
||
|
我想計算水的自擴散系數(shù)，用幾種方法都出錯了。下面是其中一種使用forcite來計算的結(jié)果，哪位看看什么參數(shù)設(shè)置錯誤導(dǎo)致中斷的？ 我分兩種方法建模，一個是用AC模塊設(shè)置密度為1，另外一種是直接建模用forcite的幾何優(yōu)化來建模再做動力學(xué)模擬。同時在計算動力學(xué)我也嘗試了discovery和forcite，結(jié)果都中斷失敗了，不知道什么原因，哪位幫忙看一下吧，謝謝啦！ 下面分別是forcite和discovery的錯誤提示。另外如果誰知道計算擴散系數(shù)方法，麻煩告知一聲，不勝感激，我愿意奉送全部的金幣 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錯誤提示 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! |
回復(fù)此樓» 收錄本帖的淘帖專輯推薦
 分子模擬 |
» 猜你喜歡
調(diào)劑
已經(jīng)有6人回復(fù)
-
280求調(diào)劑
已經(jīng)有6人回復(fù)
-
302求調(diào)劑一志愿華中師范大學(xué)
已經(jīng)有5人回復(fù)
-
346求調(diào)劑
已經(jīng)有4人回復(fù)
-
材料專碩322分
已經(jīng)有9人回復(fù)
-
372分材料與化工（085600）一志愿湖南大學(xué)求調(diào)劑
已經(jīng)有5人回復(fù)
-
318求調(diào)劑，計算材料方向
已經(jīng)有10人回復(fù)
-
310求調(diào)劑
已經(jīng)有14人回復(fù)
-
315求調(diào)劑
已經(jīng)有3人回復(fù)
-
265求調(diào)劑
已經(jīng)有13人回復(fù)
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- 用MS中的Forcite計算冰，結(jié)果發(fā)現(xiàn)溫度波動異常的大，感覺像做周期性的震蕩衰減
已經(jīng)有6人回復(fù)
- 【討論】discover或者forcite計算擴散系數(shù)
已經(jīng)有5人回復(fù)
- 【求助】MS forcite動力學(xué)問題
已經(jīng)有13人回復(fù)
- 【求助成功】MS模擬MCM-41過程中forcite filed計算的問題
已經(jīng)有12人回復(fù)
huangshuang1
木蟲 (著名寫手)
- 應(yīng)助: 6 (幼兒園)
- 金幣: 2762.2
- 帖子: 2263
- 在線: 464小時
- 蟲號: 1886296
- 注冊: 2012-07-10
- 性別: MM
- 專業(yè): 機械動力學(xué)
4樓2012-10-24 10:29:46
wangzhikun
金蟲 (小有名氣)
- 應(yīng)助: 2 (幼兒園)
- 金幣: 783.5
- 散金: 62
- 紅花: 2
- 帖子: 151
- 在線: 110.9小時
- 蟲號: 1253117
- 注冊: 2011-04-02
- 性別: GG
- 專業(yè): 高分子材料結(jié)構(gòu)與性能
2樓2012-10-23 19:54:35
longwei1221
鐵蟲 (小有名氣)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 116.8
- 散金: 128
- 紅花: 20
- 帖子: 191
- 在線: 81.7小時
- 蟲號: 1439584
- 注冊: 2011-10-12
- 性別: GG
- 專業(yè): 核技術(shù)及其應(yīng)用
|
麻煩幫忙看一下這個錯誤是什么原因?qū)е碌暮脝�？被告知能量太大，不知道該如何設(shè)置可以減小這個能量 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樓2012-10-24 10:20:38
wangzhikun
金蟲 (小有名氣)
- 應(yīng)助: 2 (幼兒園)
- 金幣: 783.5
- 散金: 62
- 紅花: 2
- 帖子: 151
- 在線: 110.9小時
- 蟲號: 1253117
- 注冊: 2011-04-02
- 性別: GG
- 專業(yè): 高分子材料結(jié)構(gòu)與性能
5樓2012-10-24 16:25:00
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 071000生物學(xué)調(diào)劑 +6 | 知昭蔓 2026-04-02 | 6/300 |
|
|---|---|---|---|---|
|
[考研] 326求調(diào)劑 +3 | 崽崽仔 2026-04-02 | 3/150 |
|
|
|
[考研] 一志愿北京科技大學(xué)085601材料工程英一數(shù)二初試總分335求調(diào)劑 +8 | 雙馬尾痞老板2 2026-04-02 | 9/450 |
|
|
|
[考研]
 一志愿北京科技材料科學(xué)與工程288分，求調(diào)劑
+11
|
是辰啊 2026-04-02 | 11/550 |
|
|
|
[考研] 262求調(diào)劑 +5 | 勵志一定發(fā)文章 2026-04-02 | 6/300 |
|
|
|
[考研] 一志愿華東理工大學(xué)，080500學(xué)碩，317分，求調(diào)劑 +12 | s1145 2026-03-31 | 12/600 |
|
|
|
[考研] 一志愿北交大材料工程總分358 +3 | cs0106 2026-04-02 | 5/250 |
|
|
|
[考研] 337求調(diào)劑 +11 | 《樹》 2026-03-29 | 11/550 |
|
|
|
[考研] 生物學(xué)327，求調(diào)劑 +5 | 書上的梅子 2026-04-01 | 6/300 |
|
|
|
[考研] 286求調(diào)劑 +16 | PolarBear11 2026-03-26 | 16/800 |
|
|
|
[考研] 311求調(diào)劑 +10 | 李芷新1 2026-03-31 | 10/500 |
|
|
|
[考研] 考研生物與醫(yī)藥調(diào)劑 +7 | 鐵憨憨123425 2026-03-31 | 7/350 |
|
|
|
[考研] 考研調(diào)劑求助 +7 | 13287130938 2026-03-31 | 7/350 |
|
|
|
[考研] 085601 329分調(diào)劑 +6 | yzsa12 2026-03-31 | 6/300 |
|
|
|
[考研] 生物考研337分求調(diào)劑 +4 | cgxin 2026-03-30 | 6/300 |
|
|
|
[考研] 一志愿西電085401數(shù)一英一299求調(diào)劑 六級521 +4 | 愛吃大鴨梨 2026-03-31 | 4/200 |
|
|
|
[考研] 285求調(diào)劑 +6 | AZMK 2026-03-29 | 9/450 |
|
|
|
[考研] 298求調(diào)劑 +3 | 種圣賜 2026-03-29 | 3/150 |
|
|
|
[考研] 305求調(diào)劑 +8 | RuiFairyrui 2026-03-28 | 8/400 |
|
|
|
[考研] 調(diào)劑 +3 | 李嘉圖·S·路 2026-03-27 | 3/150 |
|