How to solve Initial condition Error in Control.dat file of Dynamics calculation

[sasipreetham devarakonda]

Hello, All,

I am performing dynamics calculation, I have encountered a problem i.e The computation terminated prematurely for the three initial conditions tested ('wigner', 'Quasiclassical', and 'Boltzmann' distributions) in the Control.dat file. I hope you would suggest?

However, using 'NoSample' as the initial condition in the Control.dat file yielded successful results. 

The following are the required files

Best Regards,

Sasi

[William James Glover]

Hi Sasi,

Please attach the output and standard error you got as well - include FMS.out too. 

Thanks,

William Glover
Associate Professor of Chemistry
Director, NYU-ECNU Center for Computational Chemistry

Graduate Coordinator for Chemistry
NYU Shanghai | 上海纽约大学
Room E622, 567 West Yangsi Road | 杨思西路567号，E622室
Pudong New Area, Shanghai | 上海市浦东新区
China
200124
Office (电话): +86 21 2059 5208
Website: wp.nyu.edu/glover

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