| 查看: 1371 | 回复: 9 | ||
王慧1021金虫 (小有名气)
|
[求助]
用MUSIC软件算吸附时出现错误
|
|
molecule.F90 : 1393 The SIMCELL structure: nx, ny, nz : 2 2 2 ncells : 8 ORTHORHOMBIC edge lengths (Ang) : 56.4954 56.4954 56.4954 cell angles (degrees) : 90.0000 90.0000 90.0000 bound box size : 56.4954 56.4954 56.4954 bound box origin : 0.0000 0.0000 0.0000 origin shift (Ang) : 0.0000 0.0000 0.0000 cell vector a : 56.4954 0.0000 0.0000 cell vector b : 0.0000 56.4954 0.0000 cell vector c : 0.0000 0.0000 56.4954 box width in (a,b,c) : 56.4954 56.4954 56.4954 minimum width (Ang) : 56.4954 volume (Angstroms^3) : 180318.1 gcmodels.F90 : 85could not understand gcmodel type : 这是模拟COF103吸附甲烷，不知错误出在哪 |
回复此楼» 猜你喜欢
281求调剂
已经有6人回复
-
华南理工0703化学，总分336求调剂
已经有6人回复
-
285求调剂
已经有12人回复
-
085600材料与化工301分求调剂院校
已经有13人回复
-
295求调剂
已经有11人回复
-
材料与化工专硕306分找合适调剂
已经有3人回复
-
0703调剂，一志愿天津大学319分
已经有11人回复
-
求调剂
已经有21人回复
-
材料专硕(0856) 339分求调剂
已经有10人回复
-
319求调剂
已经有3人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 请教pwscf计算吸附的问题
已经有4人回复
- 用quantum espresso 软件来计算染料分子吸附在cluster 表面后的光谱性能
已经有11人回复
- 关于吸附试验的问题
已经有32人回复
- 求问我这样用DMOL3算吸附过程对不对
已经有7人回复
- 吸附等温线和吸附动力学问题 求教！！
已经有11人回复
- 计算Cl-在Fe表面吸附问题时体系加电荷方法
已经有27人回复
- 【求助】求吸附能，吸附热的问题
已经有6人回复
- 【求助】FLuent计算时出现错误
已经有4人回复
- 【求助】MS模拟5A介孔微孔吸附CO2时吸附热的问题
已经有14人回复
- 【求助】GCMC研究的分子筛的吸附选择性问题
已经有11人回复
- 【求助】怎样用Gaussian软件求算吸附能？
已经有8人回复
- 【求助】Si(100)表面吸附成键问题
已经有10人回复
- 【求助】N2吸附数据处理问题
已经有5人回复
niliu
铁杆木虫 (著名写手)
- 模拟EPI: 2
- 应助: 8 (幼儿园)
- 贵宾: 1
- 金币: 9755.1
- 红花: 10
- 帖子: 1263
- 在线: 467小时
- 虫号: 78849
- 注册: 2005-07-07
- 专业: 理论和计算化学
2楼2012-06-14 18:30:51
王慧1021
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 1018.5
- 帖子: 140
- 在线: 144.6小时
- 虫号: 1535805
- 注册: 2011-12-13
- 性别: MM
- 专业: 理论和计算化学
送鲜花一朵 |
Methane molecule in COF103 10000 # No. of iterations 100 # No. of steps between writes to output/log file 100 # No. of steps between writes to crash file 500 # No. of steps between writes to config. file 1 # Start numbering simulations from . 10283 # Iseed 3 # specifies contents of config file, COF103.Methane.res # Restart File to write to COF103.Methane.con # Configuration File ------ Atomic Types -------------------------------------------------- 6 # number of atomic types Methane # atom type Methane.atm # basic atom info file Carbon # atom type Carbon.atm # basic atom info file Oxygen # atom type Oxygen.atm # basic atom info file Hydrogen # atom type Hydrogen.atm # basic atom info file Boron Boron.atm Silicon Silicon.atm ------ Molecule Types ------------------------------------------------- 2 # number of sorbate types Methane # sorbate Methane.mol # sorbate coordinates file COF103 # sorbate COF103.mol # sorbate coordinates file ------ Simulation Cell Information ------------------------------------ COF103 # Fundamental cell file 2, 2, 2 # No. of unit cells in x, y, z direction 1, 1, 1 # (1 = Periodic) in x, y, z ------ Forcefield Information ------------------------------------------- BASIC SPC atom_atom_file_UFF # atom-atom interaction file sorb_sorb_file_UFF # sorbate-sorbate interaction file intramolecular_file # intramolecular interaction file/specification ------ Ideal Parameters ----------------------------------------------- Ideal # Equation of State 1 # no. of sorbates Methane # Sorbate Name ------ GCMC Information ----------------------------------------------- 1 # No. of iterations 298. # temperature Ideal Parameters # Tag for the equation of state (NULL = Ideal Gas) 15 # No. of simulation points 5000 # Block size for statistics 1 # no. of sorbates ------------------------- Methane # Sorbate Name fugacity.dat # pressure Null # sitemap filename (Null = no sitemap) 3 # no of gcmc movetypes 1.0, 1.0, 1.0 # move type weights BINSERT # type of move.1 COF.CH4.UFF.pmap # Bias Potential File, CAVITY-> Implies cavitybias 298. # Bias temperature for the bmap BDELETE # type of move.2 RTRANSLATE # type of move.4 0.2, 1 # Delta Translate, adjust delta option (0=NO, 1=YES) ------ Configuration Initialization ------------------------------------- Methane # Sorbate_Type GCMC NULL COF103 # Sorbate_Type FIXED NULL -------- Main Datafile Information -------- Energy, position, pair_energy # contents of datafile 这是控制文件 |
3楼2012-06-14 20:54:06
王慧1021
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 1018.5
- 帖子: 140
- 在线: 144.6小时
- 虫号: 1535805
- 注册: 2011-12-13
- 性别: MM
- 专业: 理论和计算化学
|
Methane in COF103 1 # No. of iterations 1 # No. of steps between writes to output/log file 1 # No. of steps between writes to crash file 1 # No. of steps between writes to config. file 2 # Start numbering simulations from . 1892134 # Iseeed 4 # specifies contents of config file, Methane.res # Restart File to write to Methane.con # Configuration File ------ Atomic Types -------------------------------------------------- 6 # number of atomic types Methane # atom type Methane.atm # basic atom info file Carbon # atom type Carbon.atm # basic atom info file Oxygen # atom type Oxygen.atm # basic atom info file Hydrogen # atom type Hydrogen.atm # basic atom info file Boron # atom type Boron.atm # basic atom info file Silicon # atom type Silicon.atm # basic atom info file ------ Molecule Types ------------------------------------------------- 2 # number of sorbate types Methane # sorbate Methane.mol # sorbate coordinates file COF103 # sorbate COF103.mol # sorbate coordinates file ------ Simulation Cell Information -------------------------------------- COF103 # Fundamental cell type 2, 2, 2 # No. of unit cells in x, y, z direction 1, 1, 1 # (1 = Periodic) in x, y, z ------ Forcefield Information ------------------------------------------- BASIC SPC atom_atom_file_Methane_UFF # atom-atom interaction file sorb_sorb_file_Methane # sorbate-sorbate interaction file (optional) intramolecular_file # intramolecular interactions ------ Mapmaker Information -------------------------------------------- 1 # Number of maps to make COF103 # Sorbate to map Methane # Sorbate to probe map with NCOUL LJ # Interaction type to map 0.2 # Approximate grid spacing (Ang) 100.0 # High end potential cutoff (kJ/mol) COF103.CH4.UFF.pmap # Map filename or AUTO ------ Configuration Initialization ------------------------------------- Methane # Sorbate_Type Molecule NULL # Source Filename COF103 # Sorbate_Type Fixed NULL # Source Filename 这是map的控制文件，我找了很长时间里，求助啊，原子、分子文件应该没什么问题 |
4楼2012-06-14 20:57:43
 |
» 本帖已获得的红花（最新10朵）
5楼2012-06-15 22:44:53
qphll
金虫 (正式写手)
- 模拟EPI: 10
- 应助: 18 (小学生)
- 金币: 2708.7
- 散金: 2294
- 红花: 8
- 帖子: 554
- 在线: 227.1小时
- 虫号: 89654
- 注册: 2005-08-29
- 性别: GG
- 专业: 碳素材料与超硬材料
6楼2012-06-16 05:09:43
qphll
金虫 (正式写手)
- 模拟EPI: 10
- 应助: 18 (小学生)
- 金币: 2708.7
- 散金: 2294
- 红花: 8
- 帖子: 554
- 在线: 227.1小时
- 虫号: 89654
- 注册: 2005-08-29
- 性别: GG
- 专业: 碳素材料与超硬材料
【答案】应助回帖
★ ★
jiaoyixiong: 金币+2, 鼓励交流 2012-06-16 08:09:56
jiaoyixiong: 金币+2, 鼓励交流 2012-06-16 08:09:56
|
另外, 你这里还有两个问题, 讨论一下: 确定贴出来的是make map的文件吗? 如果是, 那还行; 但是到后面计算的时候, 这部分需要修改一下, 输出没有必要那么频繁. Methane in COF103 1 # No. of iterations 1 # No. of steps between writes to output/log file 1 # No. of steps between writes to crash file 1 # No. of steps between writes to config. file 2 # Start numbering simulations from . |
» 本帖已获得的红花（最新10朵）
7楼2012-06-16 05:13:33
王慧1021
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 1018.5
- 帖子: 140
- 在线: 144.6小时
- 虫号: 1535805
- 注册: 2011-12-13
- 性别: MM
- 专业: 理论和计算化学
8楼2012-06-16 20:28:03
王慧1021
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 1018.5
- 帖子: 140
- 在线: 144.6小时
- 虫号: 1535805
- 注册: 2011-12-13
- 性别: MM
- 专业: 理论和计算化学
9楼2012-06-16 21:44:19
送鲜花一朵
 |
10楼2012-06-17 08:46:04
