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General Questions and Answers / Error message for NPT Si-Ge-Si heating
« on: March 24, 2016, 08:29 »
Hi,
I am trying to make a stabilized Si-Ge-Si interface at 1200K. I designed two simulations (one of them is attached because of size constraint in attachments): one where the bulk structure was initialized to 0K, and another where initial velocities were initialized to 1200K (Maxwell-Boltzmann). Both are placed in an NPT Berendsen with high thermal coupling constant 50000 fs for slow heating, and set to run for 1 nm at 1fs step size. Both simulations get prematurely terminated: the first one shows some movie for 60 fs, whereas the second one does not display any movie at all, with an error message. The error message from the log files for both are also attached. Could you please let me know where I am going wrong in my methods?
Regards,
Debarghya
I am trying to make a stabilized Si-Ge-Si interface at 1200K. I designed two simulations (one of them is attached because of size constraint in attachments): one where the bulk structure was initialized to 0K, and another where initial velocities were initialized to 1200K (Maxwell-Boltzmann). Both are placed in an NPT Berendsen with high thermal coupling constant 50000 fs for slow heating, and set to run for 1 nm at 1fs step size. Both simulations get prematurely terminated: the first one shows some movie for 60 fs, whereas the second one does not display any movie at all, with an error message. The error message from the log files for both are also attached. Could you please let me know where I am going wrong in my methods?
Regards,
Debarghya