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zmrright

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专业: 凝聚态物性 II ：电子结构

[求助] Forcite 退火出错

Forcite
-------
Task          : Anneal
Version       : 7.0
Build date    : Nov 12 2013
Host          : 305-PC
Threads       : Parallel 6
Operating system : Windows
Task started    : Mon Feb 17 16:18:27 2014

---- Anneal parameters ----

Number of anneal cycles       : 1
Initial temperature          : 300.00 K
Mid-cycle temperature          : 500.00 K
Heating ramps per cycle       : 10
Dynamics steps per ramp       : 400
Total number of dynamics steps  : 8000
Optimize annealed structure    : False

---- Dynamics parameters ----

Ensemble                      : NVT
  Control method             : Nose
  Q ratio                      : 0.0100000
Timestep                      : 2.00 fs
Initial velocities             : Random
Random number seed             : 1392621512

---- Energy parameters ----

Forcefield                   : COMPASS (Version 2.8)
Charges                      : Forcefield assigned
Electrostatic terms:
  Summation method             : Ewald
  Accuracy                   : 0.001 kcal/mol
  Buffer width                : 0.5 A

van der Waals terms:
  Summation method             : Atom based
  Truncation method          : Cubic spline
  Cutoff distance             : 12.5 A
  Spline width                : 1 A
  Long range correction       : YES
  Buffer width                : 0.5 A

Unable to calculate the ForcefieldType for particle 'Mo1'
The typing engine has been unable to assign a forcefield type.
This is because the typing engine has found no typing rules that match (except ?)

Unable to calculate the ForcefieldType for particle 'Mo1'
The typing engine has been unable to assign a forcefield type.
This is because the typing engine has found no typing rules that match (except ?)

Unable to calculate the ForcefieldType for particle 'Mo1'
The typing engine has been unable to assign a forcefield type.
This is because the typing engine has found no typing rules that match (except ?)

Unable to calculate the ForcefieldType for particle 'Mo1'
The typing engine has been unable to assign a forcefield type.
This is because the typing engine has found no typing rules that match (except ?)

Unable to calculate the ForcefieldType for particle 'Mo1'
The typing engine has been unable to assign a forcefield type.
This is because the typing engine has found no typing rules that match (except ?)

Unable to calculate the ForcefieldType for particle 'Mo1'
The typing engine has been unable to assign a forcefield type.
This is because the typing engine has found no typing rules that match (except ?)

Unable to calculate the ForcefieldType for particle 'Mo1'
The typing engine has been unable to assign a forcefield type.
This is because the typing engine has found no typing rules that match (except ?)

Unable to calculate the ForcefieldType for particle 'Mo1'
The typing engine has been unable to assign a forcefield type.
This is because the typing engine has found no typing rules that match (except ?)

Unable to calculate the ForcefieldType for particle 'Mo1'
The typing engine has been unable to assign a forcefield type.
This is because the typing engine has found no typing rules that match (except ?)

Could not calculate the forces.
The typing engine has failed to calculate a forcefield type for 9 particles.
Try using a different forcefield or assign types manually (and remember to turn off the automatic calculation of forcefield types).

Task terminated             : Mon Feb 17 16:18:34 2014
Total CPU time used by Forcite: 1 seconds (0.51s)

Termination status : Error

刚入门，求指点下。。。

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