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王慧1021

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[求助] 用MUSIC軟件算吸附時(shí)出現(xiàn)錯(cuò)誤

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 :
這是模擬COF103吸附甲烷，不知錯(cuò)誤出在哪

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1樓 2012-06-14 17:39:41

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王慧1021

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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
這是map的控制文件，我找了很長(zhǎng)時(shí)間里，求助啊，原子、分子文件應(yīng)該沒(méi)什么問(wèn)題

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4樓2012-06-14 20:57:43

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niliu

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【答案】應(yīng)助回帖

★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
zh1987hs: 金幣+1, 鼓勵(lì)交流 2012-06-14 20:15:55
王慧1021: 金幣+3 2012-06-14 20:58:51

應(yīng)該是輸入文件的問(wèn)題，貼出輸入文件吧。

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王慧1021

2樓2012-06-14 18:30:51

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王慧1021

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送鮮花一朵

引用回帖:

2樓: Originally posted by niliu at 2012-06-14 18:30:51
應(yīng)該是輸入文件的問(wèn)題，貼出輸入文件吧。

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
這是控制文件

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3樓2012-06-14 20:54:06

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dengrulei

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王慧1021

5樓2012-06-15 22:44:53

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