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小木蟲論壇-學術(shù)科研互動平臺 » 計算模擬區(qū) » 第一性原理 » MS » Forcite 退火出錯
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zmrright金蟲 (著名寫手)
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[求助]
Forcite 退火出錯
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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 剛?cè)腴T，求指點下。。。 |
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