SHAKE algorithm did not converge!
Posted: Sat Jul 06, 2019 7:37 pm
I'm running meta MD calculations for liquid water over metal slab and the for larger systems the calculations always stop after one ionic step due to
Error: SHAKE algorithm did not converge!
Error too large, I have to terminate this calculation!
Can anyone give me guidance on which parameters I can change to minimize this error. Smaller less complex systems can for about 40 steps before being stopping for the same reason.
Error: SHAKE algorithm did not converge!
Error too large, I have to terminate this calculation!
Can anyone give me guidance on which parameters I can change to minimize this error. Smaller less complex systems can for about 40 steps before being stopping for the same reason.