I am trying to use the amorphous cell module.
For one specific molecule, the construction fails with the error: ERROR: Trajectory move failed.
I use the following command in the perl script
Modules->AmorphousCell->ChangeSettings(Settings(CurrentForcefield => "COMPASSIII",
Quality => "Medium", Configurations => 15, RampDensity =>"Yes",
TargetDensity => 0.80, InitialDensity => 0.4*0.80,
CheckBackboneOnly => "No", LookAhead => 1, LoadingMoves => 6000,
OptimizeCell=>"No",CheckCloseContacts => "Yes",
CloseContactvdWScale => 0.25,MaxIterations => 120000));
Modules->AmorphousCell->Construction->Run;
If I lower the number of configurations to 10 then it works fine. What could be the reason for the crash and how can I avoid it?
The following is the trailing portion of the output
---- Configurational Bias Monte Carlo method parameters ----
| Component | Head bias | Torsion | Torsion |
| | steps | twisters | bias steps |
|________________________________________________________
| c1 | 10 | 2 | 10 |
Frame 1: Loading steps 2
Frame 2: Loading steps 2
Frame 3: Loading steps 2
Frame 4: Loading steps 2
Frame 5: Loading steps 2
Frame 7: Loading steps 2
Frame 8: Loading steps 2
Frame 9: Loading steps 2
Frame 10: Loading steps 2
Frame 11: Loading steps 2
Frame 13: Loading steps 2
Frame 14: Loading steps 2
Frame 15: Loading steps 2
Task terminated : Sat Feb 3 15:08:24 2024
Total CPU time used : 49:25 minutes
ERROR: Trajectory move failed.
Termination status : Error
